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 2dll_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKLR QWLIDQIDSG KYPGLVWENE EKSIFRIPWK HAGKQDYNRE DATA SEQUENCE EDAALFKAWA LFKGKFREGI DKPDPPTWKT RLRCALNKSN DFEELVERSQ DATA SEQUENCE LDISDPYKVY RIVPESGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.990 3.960 0.051 0.000 0.244 1 G C 0.000 174.935 174.900 0.059 0.000 0.946 1 G CA 0.000 45.138 45.100 0.062 0.000 0.502 2 S N 0.079 115.811 115.700 0.053 0.000 2.348 2 S HA 0.152 4.645 4.470 0.039 0.000 0.219 2 S C 0.119 174.751 174.600 0.052 0.000 1.033 2 S CA 0.831 59.058 58.200 0.045 0.000 0.974 2 S CB 0.625 63.846 63.200 0.036 0.000 0.868 2 S HN -0.241 8.101 8.310 0.053 0.000 0.459 3 S N -2.369 113.368 115.700 0.061 0.000 2.546 3 S HA 0.137 4.647 4.470 0.066 0.000 0.272 3 S C -1.173 173.476 174.600 0.081 0.000 1.140 3 S CA -0.172 58.066 58.200 0.062 0.000 0.920 3 S CB 1.085 64.309 63.200 0.040 0.000 1.083 3 S HN -0.606 7.742 8.310 0.063 0.000 0.476 4 G N 4.277 113.132 108.800 0.091 0.000 3.197 4 G HA2 0.126 4.189 3.960 0.172 0.000 0.257 4 G HA3 0.126 4.148 3.960 0.104 0.000 0.257 4 G C -0.033 174.879 174.900 0.021 0.000 0.835 4 G CA -0.016 45.146 45.100 0.102 0.000 2.001 4 G HN 0.372 8.711 8.290 0.083 0.000 0.625 5 S N 1.976 117.697 115.700 0.036 0.000 2.343 5 S HA -0.264 4.202 4.470 -0.006 0.000 0.219 5 S C 0.568 175.166 174.600 -0.002 0.000 1.033 5 S CA 2.449 60.656 58.200 0.011 0.000 1.014 5 S CB 0.266 63.481 63.200 0.025 0.000 0.915 5 S HN -0.020 8.249 8.310 0.059 0.076 0.435 6 S N 1.866 117.586 115.700 0.033 0.000 2.474 6 S HA 0.116 4.585 4.470 -0.001 0.000 0.320 6 S C -0.008 174.638 174.600 0.076 0.000 1.067 6 S CA -0.841 57.381 58.200 0.036 0.000 1.127 6 S CB 0.555 63.789 63.200 0.058 0.000 0.971 6 S HN -0.220 8.126 8.310 0.061 0.000 0.472 7 G N 3.947 112.738 108.800 -0.016 0.000 2.483 7 G HA2 -0.067 4.009 3.960 0.194 0.000 0.248 7 G HA3 -0.067 3.706 3.960 -0.311 0.000 0.248 7 G C -1.623 173.414 174.900 0.228 0.000 1.248 7 G CA -0.033 45.071 45.100 0.006 0.000 0.838 7 G HN 0.137 8.374 8.290 -0.087 0.000 0.566 8 K N 0.667 121.386 120.400 0.532 0.000 2.625 8 K HA 0.019 4.555 4.320 0.360 0.000 0.284 8 K C -1.111 175.827 176.600 0.564 0.000 0.984 8 K CA -0.622 55.929 56.287 0.439 0.000 0.865 8 K CB 2.604 35.281 32.500 0.294 0.000 1.468 8 K HN -0.385 8.427 8.250 0.936 0.000 0.407 9 L N 1.752 123.205 121.223 0.384 0.000 2.145 9 L HA 0.087 4.582 4.340 0.258 0.000 0.201 9 L C 0.594 177.582 176.870 0.196 0.000 1.075 9 L CA 2.707 57.636 54.840 0.148 0.000 0.773 9 L CB 0.064 41.916 42.059 -0.344 0.000 0.936 9 L HN 0.497 8.907 8.230 0.299 0.000 0.451 10 R N -0.499 120.102 120.500 0.169 0.000 2.168 10 R HA -0.508 4.077 4.340 0.408 0.000 0.242 10 R C 1.852 178.317 176.300 0.276 0.000 1.123 10 R CA 3.919 60.188 56.100 0.282 0.000 0.928 10 R CB -1.335 29.121 30.300 0.260 0.000 0.873 10 R HN 0.153 8.498 8.270 0.125 0.000 0.434 11 Q N -2.355 117.586 119.800 0.235 0.000 2.008 11 Q HA -0.175 4.254 4.340 0.148 0.000 0.196 11 Q C 1.738 177.819 176.000 0.136 0.000 0.973 11 Q CA 2.844 58.752 55.803 0.176 0.000 0.826 11 Q CB -0.898 27.941 28.738 0.167 0.000 0.894 11 Q HN 0.129 8.545 8.270 0.244 0.000 0.439 12 W N 0.310 121.585 121.300 -0.043 0.000 2.283 12 W HA -0.477 4.001 4.660 -0.303 0.000 0.335 12 W C 1.869 178.273 176.519 -0.192 0.000 1.313 12 W CA 3.336 60.542 57.345 -0.231 0.000 1.263 12 W CB -0.411 28.833 29.460 -0.360 0.000 1.141 12 W HN -0.703 7.690 8.180 0.355 0.000 0.468 13 L N -1.931 119.341 121.223 0.082 0.000 1.971 13 L HA -0.492 3.302 4.340 -0.909 0.000 0.215 13 L C 1.860 178.490 176.870 -0.400 0.000 1.072 13 L CA 3.353 58.009 54.840 -0.307 0.000 0.758 13 L CB -0.406 41.665 42.059 0.020 0.000 0.889 13 L HN 0.206 8.618 8.230 0.493 0.114 0.433 14 I N -1.901 118.589 120.570 -0.132 0.000 2.185 14 I HA -0.723 3.453 4.170 0.011 0.000 0.246 14 I C 1.845 177.960 176.117 -0.003 0.000 1.088 14 I CA 4.374 65.692 61.300 0.029 0.000 1.347 14 I CB -0.538 37.570 38.000 0.180 0.000 1.041 14 I HN -0.848 7.374 8.210 0.020 0.000 0.415 15 D N -1.526 118.790 120.400 -0.141 0.000 2.144 15 D HA -0.331 4.272 4.640 -0.063 0.000 0.199 15 D C 2.390 178.559 176.300 -0.218 0.000 0.984 15 D CA 3.988 57.892 54.000 -0.161 0.000 0.834 15 D CB 0.019 40.688 40.800 -0.219 0.000 0.955 15 D HN 0.287 8.458 8.370 -0.167 0.098 0.465 16 Q N -1.736 117.817 119.800 -0.411 0.000 2.079 16 Q HA -0.210 4.030 4.340 -0.167 0.000 0.200 16 Q C 2.952 178.836 176.000 -0.192 0.000 0.974 16 Q CA 2.203 57.815 55.803 -0.318 0.000 0.840 16 Q CB -0.323 28.035 28.738 -0.634 0.000 0.898 16 Q HN -0.185 7.612 8.270 -0.581 0.124 0.430 17 I N 1.225 121.599 120.570 -0.327 0.000 2.163 17 I HA -0.514 3.414 4.170 -0.403 0.000 0.240 17 I C 1.758 177.887 176.117 0.019 0.000 1.081 17 I CA 3.999 65.049 61.300 -0.417 0.000 1.353 17 I CB -0.172 37.089 38.000 -1.232 0.000 1.054 17 I HN -0.294 7.589 8.210 -0.410 0.080 0.407 18 D N -1.470 119.167 120.400 0.396 0.000 2.123 18 D HA -0.274 4.713 4.640 0.578 0.000 0.196 18 D C 2.438 178.810 176.300 0.120 0.000 0.992 18 D CA 3.144 57.368 54.000 0.373 0.000 0.833 18 D CB 0.282 41.188 40.800 0.175 0.000 0.954 18 D HN -0.065 8.510 8.370 0.342 0.000 0.455 19 S N -2.047 113.668 115.700 0.025 0.000 2.399 19 S HA -0.188 4.267 4.470 -0.025 0.000 0.231 19 S C 1.113 175.689 174.600 -0.039 0.000 1.022 19 S CA 1.316 59.497 58.200 -0.031 0.000 0.983 19 S CB 0.243 63.394 63.200 -0.083 0.000 0.803 19 S HN -0.324 7.982 8.310 0.005 0.006 0.480 20 G N 0.818 109.600 108.800 -0.031 0.000 2.198 20 G HA2 -0.295 3.644 3.960 -0.036 0.000 0.260 20 G HA3 -0.295 3.653 3.960 -0.020 0.000 0.260 20 G C 0.085 174.930 174.900 -0.093 0.000 1.025 20 G CA 0.916 45.993 45.100 -0.039 0.000 0.769 20 G HN -0.625 7.524 8.290 -0.023 0.127 0.507 21 K N -1.760 118.529 120.400 -0.184 0.000 2.062 21 K HA -0.180 3.984 4.320 -0.260 0.000 0.205 21 K C 0.717 177.069 176.600 -0.412 0.000 1.051 21 K CA 2.025 58.087 56.287 -0.375 0.000 0.941 21 K CB 0.315 32.432 32.500 -0.638 0.000 0.719 21 K HN -0.354 7.778 8.250 -0.154 0.025 0.440 22 Y N -0.922 119.312 120.300 -0.110 0.000 2.310 22 Y HA 0.195 4.706 4.550 -0.065 0.000 0.326 22 Y C -1.828 174.024 175.900 -0.080 0.000 1.151 22 Y CA -3.430 54.615 58.100 -0.092 0.000 1.195 22 Y CB -1.111 37.276 38.460 -0.121 0.000 1.210 22 Y HN -0.421 7.822 8.280 -0.062 0.000 0.483 23 P HA -0.091 4.337 4.420 0.014 0.000 0.272 23 P C 0.978 178.298 177.300 0.034 0.000 1.223 23 P CA -0.132 62.992 63.100 0.040 0.000 0.784 23 P CB 0.792 32.516 31.700 0.041 0.000 0.923 24 G N -0.366 108.434 108.800 0.000 0.000 2.708 24 G HA2 -0.379 3.548 3.960 -0.054 0.000 0.229 24 G HA3 -0.379 3.587 3.960 0.011 0.000 0.229 24 G C -0.792 174.083 174.900 -0.041 0.000 1.236 24 G CA 0.666 45.754 45.100 -0.021 0.000 0.749 24 G HN 0.342 8.627 8.290 -0.009 0.000 0.515 25 L N 5.359 126.562 121.223 -0.033 0.000 2.678 25 L HA 0.035 4.614 4.340 -0.056 -0.273 0.276 25 L C -1.192 175.588 176.870 -0.149 0.000 1.142 25 L CA 0.507 55.291 54.840 -0.093 0.000 0.961 25 L CB -0.324 41.651 42.059 -0.140 0.000 1.291 25 L HN -0.303 7.818 8.230 -0.004 0.106 0.476 26 V N -1.017 118.806 119.914 -0.151 0.000 2.971 26 V HA 0.555 4.583 4.120 -0.153 0.000 0.309 26 V C -1.749 174.281 176.094 -0.106 0.000 1.130 26 V CA -3.360 58.863 62.300 -0.128 0.000 0.964 26 V CB 3.697 35.497 31.823 -0.039 0.000 1.029 26 V HN -0.740 7.391 8.190 -0.099 0.000 0.427 27 W N 3.953 125.294 121.300 0.067 0.000 2.485 27 W HA 0.095 5.000 4.660 0.197 -0.127 0.315 27 W C -0.129 176.431 176.519 0.068 0.000 1.304 27 W CA 0.021 57.425 57.345 0.099 0.000 1.345 27 W CB -0.540 28.949 29.460 0.048 0.000 1.368 27 W HN 0.093 8.380 8.180 0.180 0.000 0.497 28 E N 3.503 123.871 120.200 0.280 0.000 2.219 28 E HA -0.412 4.006 4.350 0.114 0.000 0.198 28 E C 0.157 176.850 176.600 0.156 0.000 0.998 28 E CA 1.906 58.406 56.400 0.165 0.000 0.818 28 E CB 0.115 29.890 29.700 0.125 0.000 0.741 28 E HN 0.157 8.606 8.360 0.295 0.088 0.477 29 N N -3.350 115.474 118.700 0.205 0.000 2.653 29 N HA 0.123 4.916 4.740 0.088 0.000 0.294 29 N C -0.691 174.876 175.510 0.095 0.000 1.305 29 N CA -1.671 51.452 53.050 0.120 0.000 0.827 29 N CB 1.268 39.806 38.487 0.085 0.000 1.415 29 N HN -0.772 7.766 8.380 0.314 0.031 0.546 30 E N -2.417 117.794 120.200 0.020 0.000 2.190 30 E HA -0.232 4.105 4.350 -0.022 0.000 0.191 30 E C 1.437 177.963 176.600 -0.124 0.000 0.978 30 E CA 2.364 58.743 56.400 -0.036 0.000 0.839 30 E CB 0.029 29.712 29.700 -0.029 0.000 0.787 30 E HN 0.362 8.732 8.360 0.017 0.000 0.473 31 E N -2.157 117.978 120.200 -0.109 0.000 2.401 31 E HA -0.244 4.013 4.350 -0.155 0.000 0.199 31 E C 0.353 176.754 176.600 -0.332 0.000 1.023 31 E CA 1.293 57.596 56.400 -0.161 0.000 0.859 31 E CB -0.547 29.097 29.700 -0.093 0.000 0.780 31 E HN 0.048 8.376 8.360 -0.054 0.000 0.523 32 K N -5.376 114.749 120.400 -0.459 0.000 3.129 32 K HA -0.289 3.205 4.320 -1.376 0.000 0.273 32 K C -0.946 175.036 176.600 -1.031 0.000 1.123 32 K CA 1.097 56.609 56.287 -1.292 0.000 0.800 32 K CB -2.556 28.991 32.500 -1.589 0.000 1.238 32 K HN -0.268 7.883 8.250 -0.244 -0.047 0.492 33 S N -3.811 111.810 115.700 -0.130 0.000 2.460 33 S HA 0.042 4.558 4.470 0.078 0.000 0.226 33 S C -0.981 173.908 174.600 0.481 0.000 1.057 33 S CA 1.655 59.936 58.200 0.134 0.000 0.948 33 S CB 2.073 65.297 63.200 0.040 0.000 0.822 33 S HN -0.271 8.241 8.310 -0.040 -0.226 0.512 34 I N 0.506 121.368 120.570 0.486 0.000 2.441 34 I HA 0.317 4.739 4.170 0.189 -0.138 0.295 34 I C -1.826 174.582 176.117 0.484 0.000 0.994 34 I CA -0.435 61.068 61.300 0.338 0.000 1.144 34 I CB 2.907 40.981 38.000 0.123 0.000 1.314 34 I HN -1.015 7.636 8.210 0.393 -0.204 0.445 35 F N 2.186 122.161 119.950 0.042 0.000 2.692 35 F HA 0.895 5.576 4.527 -0.077 -0.200 0.320 35 F C -2.754 173.016 175.800 -0.051 0.000 1.123 35 F CA -2.651 55.250 58.000 -0.165 0.000 0.961 35 F CB 3.618 42.169 39.000 -0.748 0.000 1.383 35 F HN -0.055 7.945 8.300 -0.499 0.000 0.483 36 R N -3.874 116.684 120.500 0.097 0.000 2.621 36 R HA 0.473 5.022 4.340 0.139 -0.127 0.292 36 R C -2.150 174.276 176.300 0.210 0.000 0.969 36 R CA -1.549 54.643 56.100 0.153 0.000 0.887 36 R CB 3.126 33.501 30.300 0.124 0.000 1.180 36 R HN 0.190 8.529 8.270 0.114 0.000 0.450 37 I N 1.502 122.250 120.570 0.297 0.000 2.404 37 I HA 0.589 4.868 4.170 0.181 0.000 0.293 37 I C -2.784 173.552 176.117 0.366 0.000 0.992 37 I CA -4.205 57.265 61.300 0.284 0.000 1.149 37 I CB 4.617 42.805 38.000 0.314 0.000 1.315 37 I HN 0.330 8.740 8.210 0.332 0.000 0.446 38 P HA 0.170 4.977 4.420 0.347 -0.179 0.270 38 P C -1.433 176.050 177.300 0.304 0.000 1.242 38 P CA -0.515 62.749 63.100 0.273 0.000 0.768 38 P CB -0.560 31.230 31.700 0.151 0.000 0.820 39 W N 5.752 127.158 121.300 0.176 0.000 2.299 39 W HA 0.082 4.846 4.660 0.174 0.000 0.319 39 W C -1.952 174.645 176.519 0.130 0.000 1.008 39 W CA -0.645 56.790 57.345 0.150 0.000 1.384 39 W CB 1.095 30.625 29.460 0.116 0.000 1.220 39 W HN -0.162 8.201 8.180 0.500 0.117 0.402 40 K N 5.125 125.600 120.400 0.127 0.000 2.400 40 K HA 0.123 4.566 4.320 0.205 0.000 0.246 40 K C -2.021 174.657 176.600 0.129 0.000 0.995 40 K CA -0.987 55.386 56.287 0.144 0.000 0.840 40 K CB 3.158 35.720 32.500 0.103 0.000 1.293 40 K HN -0.061 8.169 8.250 -0.034 0.000 0.445 41 H N 0.627 119.694 119.070 -0.004 0.000 3.240 41 H HA 0.381 4.875 4.556 -0.103 0.000 0.326 41 H C -0.225 175.038 175.328 -0.108 0.000 1.015 41 H CA -0.148 55.866 56.048 -0.057 0.000 1.504 41 H CB 0.700 30.464 29.762 0.003 0.000 1.754 41 H HN 0.256 8.624 8.280 0.146 0.000 0.505 42 A N 6.181 128.758 122.820 -0.405 0.000 1.859 42 A HA 0.071 4.179 4.320 -0.352 0.000 0.212 42 A C 0.229 177.426 177.584 -0.645 0.000 1.238 42 A CA 0.765 52.492 52.037 -0.518 0.000 0.613 42 A CB 0.439 19.022 19.000 -0.694 0.000 0.904 42 A HN 0.800 8.764 8.150 -0.309 0.000 0.457 43 G N -1.570 106.809 108.800 -0.702 0.000 2.383 43 G HA2 -0.323 3.435 3.960 -0.336 0.000 0.229 43 G HA3 -0.323 3.356 3.960 -0.468 0.000 0.229 43 G C -0.039 174.690 174.900 -0.285 0.000 1.089 43 G CA -0.198 44.623 45.100 -0.464 0.000 0.640 43 G HN 0.058 7.904 8.290 -0.742 0.000 0.510 44 K N -0.297 119.911 120.400 -0.320 0.000 2.274 44 K HA -0.181 4.111 4.320 -0.047 0.000 0.255 44 K C 0.104 176.802 176.600 0.165 0.000 1.005 44 K CA 0.686 56.922 56.287 -0.083 0.000 0.864 44 K CB 0.214 32.689 32.500 -0.041 0.000 1.013 44 K HN -0.385 7.506 8.250 -0.428 0.101 0.519 45 Q N -0.415 119.515 119.800 0.216 0.000 2.471 45 Q HA -0.030 4.500 4.340 0.317 0.000 0.241 45 Q C 0.673 176.782 176.000 0.181 0.000 0.886 45 Q CA 2.112 58.053 55.803 0.230 0.000 0.953 45 Q CB 1.013 29.813 28.738 0.103 0.000 1.108 45 Q HN 0.309 8.657 8.270 0.131 0.000 0.575 46 D N -1.741 118.748 120.400 0.148 0.000 2.219 46 D HA -0.174 4.489 4.640 0.038 0.000 0.205 46 D C 0.406 176.754 176.300 0.080 0.000 0.970 46 D CA 1.660 55.709 54.000 0.082 0.000 0.851 46 D CB -0.606 40.235 40.800 0.068 0.000 0.943 46 D HN 0.265 8.718 8.370 0.139 0.000 0.488 47 Y N -0.750 119.552 120.300 0.003 0.000 2.709 47 Y HA -0.223 4.332 4.550 0.008 0.000 0.348 47 Y C -1.263 174.648 175.900 0.018 0.000 1.267 47 Y CA -1.017 57.087 58.100 0.007 0.000 1.486 47 Y CB 0.167 38.627 38.460 -0.002 0.000 1.356 47 Y HN -0.683 7.826 8.280 0.428 0.028 0.639 48 N N 2.050 120.611 118.700 -0.232 0.000 2.442 48 N HA -0.043 4.523 4.740 -0.290 0.000 0.265 48 N C 0.619 175.818 175.510 -0.518 0.000 1.138 48 N CA 0.529 53.400 53.050 -0.298 0.000 0.956 48 N CB 0.251 38.696 38.487 -0.071 0.000 1.067 48 N HN 0.185 8.591 8.380 0.043 0.000 0.474 49 R N 5.141 125.326 120.500 -0.526 0.000 2.075 49 R HA -0.122 3.997 4.340 -0.369 0.000 0.220 49 R C 1.129 177.404 176.300 -0.043 0.000 1.118 49 R CA 2.845 58.748 56.100 -0.329 0.000 0.986 49 R CB -0.124 30.039 30.300 -0.228 0.000 0.884 49 R HN 0.415 8.436 8.270 -0.414 0.000 0.439 50 E N -0.679 119.504 120.200 -0.027 0.000 2.132 50 E HA -0.420 3.956 4.350 0.044 0.000 0.218 50 E C 1.548 178.184 176.600 0.060 0.000 1.058 50 E CA 3.177 59.593 56.400 0.027 0.000 0.882 50 E CB -0.953 28.757 29.700 0.016 0.000 0.774 50 E HN 0.353 8.673 8.360 -0.067 0.000 0.467 51 E N -2.683 117.550 120.200 0.056 0.000 2.038 51 E HA -0.278 4.132 4.350 0.099 0.000 0.195 51 E C 2.590 179.280 176.600 0.149 0.000 1.000 51 E CA 2.699 59.157 56.400 0.096 0.000 0.803 51 E CB -0.428 29.322 29.700 0.083 0.000 0.750 51 E HN -0.046 8.334 8.360 0.022 -0.006 0.448 52 D N 0.274 120.772 120.400 0.165 0.000 2.158 52 D HA -0.251 4.515 4.640 0.210 0.000 0.197 52 D C 0.960 177.413 176.300 0.255 0.000 0.995 52 D CA 2.616 56.745 54.000 0.215 0.000 0.846 52 D CB 0.015 40.991 40.800 0.293 0.000 0.941 52 D HN -0.522 7.929 8.370 0.134 0.000 0.456 53 A N -3.099 119.855 122.820 0.222 0.000 2.500 53 A HA 0.275 4.893 4.320 0.495 0.000 0.267 53 A C 0.793 178.486 177.584 0.182 0.000 1.290 53 A CA -0.700 51.500 52.037 0.272 0.000 0.928 53 A CB -0.287 18.842 19.000 0.215 0.000 1.066 53 A HN 0.204 8.250 8.150 0.165 0.204 0.516 54 A N 1.367 124.303 122.820 0.195 0.000 1.917 54 A HA -0.257 4.168 4.320 0.145 -0.019 0.219 54 A C 1.178 178.928 177.584 0.277 0.000 1.182 54 A CA 3.267 55.432 52.037 0.214 0.000 0.633 54 A CB -0.413 18.744 19.000 0.262 0.000 0.819 54 A HN 0.233 8.284 8.150 0.210 0.224 0.448 55 L N -2.726 118.527 121.223 0.051 0.000 2.145 55 L HA -0.160 3.884 4.340 -0.494 0.000 0.201 55 L C 0.954 177.752 176.870 -0.120 0.000 1.075 55 L CA 2.371 56.946 54.840 -0.442 0.000 0.773 55 L CB 0.145 41.572 42.059 -1.054 0.000 0.936 55 L HN -0.074 8.201 8.230 0.082 0.004 0.451 56 F N -1.446 118.488 119.950 -0.028 0.000 2.065 56 F HA -0.476 4.136 4.527 0.142 0.000 0.298 56 F C 1.799 177.519 175.800 -0.133 0.000 1.112 56 F CA 4.467 62.489 58.000 0.037 0.000 1.212 56 F CB -0.719 38.328 39.000 0.077 0.000 0.975 56 F HN -0.308 8.054 8.300 0.103 0.000 0.476 57 K N -1.237 119.033 120.400 -0.216 0.000 2.034 57 K HA -0.508 2.855 4.320 -1.594 0.000 0.214 57 K C 1.537 177.967 176.600 -0.283 0.000 1.051 57 K CA 3.199 59.056 56.287 -0.716 0.000 0.931 57 K CB -0.457 31.691 32.500 -0.588 0.000 0.715 57 K HN 0.237 8.331 8.250 -0.058 0.122 0.446 58 A N -1.696 121.152 122.820 0.047 0.000 1.892 58 A HA -0.313 4.128 4.320 0.201 0.000 0.218 58 A C 1.620 179.421 177.584 0.362 0.000 1.188 58 A CA 2.964 55.168 52.037 0.278 0.000 0.631 58 A CB -1.065 18.200 19.000 0.442 0.000 0.822 58 A HN -0.559 7.636 8.150 0.076 0.000 0.447 59 W N -0.813 120.564 121.300 0.129 0.000 2.290 59 W HA -0.577 3.174 4.660 -1.515 0.000 0.328 59 W C 0.995 177.332 176.519 -0.304 0.000 1.272 59 W CA 3.007 60.013 57.345 -0.564 0.000 1.262 59 W CB 0.054 29.159 29.460 -0.591 0.000 1.151 59 W HN -0.353 8.158 8.180 0.551 0.000 0.473 60 A N -1.184 121.390 122.820 -0.410 0.000 1.834 60 A HA -0.415 3.473 4.320 -0.719 0.000 0.216 60 A C 1.999 179.427 177.584 -0.261 0.000 1.203 60 A CA 2.950 54.727 52.037 -0.434 0.000 0.621 60 A CB -0.960 17.956 19.000 -0.139 0.000 0.841 60 A HN -0.557 7.501 8.150 -0.153 0.000 0.446 61 L N -1.995 119.170 121.223 -0.096 0.000 2.123 61 L HA -0.485 3.905 4.340 0.083 0.000 0.217 61 L C 2.396 179.272 176.870 0.009 0.000 1.081 61 L CA 2.886 57.746 54.840 0.033 0.000 0.772 61 L CB -0.241 41.879 42.059 0.101 0.000 0.890 61 L HN -0.510 7.626 8.230 -0.157 0.000 0.437 62 F N -1.359 118.508 119.950 -0.139 0.000 2.060 62 F HA -0.324 4.199 4.527 -0.008 0.000 0.295 62 F C 0.866 176.504 175.800 -0.270 0.000 1.120 62 F CA 2.783 60.711 58.000 -0.120 0.000 1.205 62 F CB 0.331 39.311 39.000 -0.033 0.000 0.986 62 F HN 0.076 8.322 8.300 0.111 0.120 0.470 63 K N -2.212 117.813 120.400 -0.625 0.000 1.973 63 K HA -0.133 3.673 4.320 -0.856 0.000 0.212 63 K C 1.466 177.774 176.600 -0.487 0.000 1.047 63 K CA 1.882 57.718 56.287 -0.751 0.000 0.937 63 K CB 0.300 32.192 32.500 -1.014 0.000 0.721 63 K HN 0.124 8.043 8.250 -0.552 0.000 0.440 64 G N -2.259 106.324 108.800 -0.361 0.000 2.782 64 G HA2 0.263 4.103 3.960 -0.200 0.000 0.201 64 G HA3 0.263 4.131 3.960 -0.154 0.000 0.201 64 G C -1.569 173.263 174.900 -0.113 0.000 1.374 64 G CA -0.536 44.444 45.100 -0.200 0.000 1.039 64 G HN -0.158 7.796 8.290 -0.409 0.091 0.576 65 K N -0.513 119.869 120.400 -0.030 0.000 2.604 65 K HA 0.270 4.599 4.320 0.016 0.000 0.247 65 K C -1.347 175.317 176.600 0.107 0.000 0.956 65 K CA -0.954 55.342 56.287 0.016 0.000 0.896 65 K CB -0.028 32.459 32.500 -0.022 0.000 1.131 65 K HN -0.034 8.202 8.250 -0.022 0.000 0.440 66 F N 4.643 124.602 119.950 0.015 0.000 2.415 66 F HA 0.078 4.651 4.527 0.075 0.000 0.348 66 F C -0.826 175.012 175.800 0.063 0.000 1.119 66 F CA -1.144 56.901 58.000 0.075 0.000 1.069 66 F CB 1.799 40.898 39.000 0.165 0.000 1.124 66 F HN 0.170 8.612 8.300 0.238 0.000 0.472 67 R N 8.091 128.179 120.500 -0.688 0.000 2.309 67 R HA -0.046 4.037 4.340 -0.428 0.000 0.331 67 R C -0.970 174.668 176.300 -1.103 0.000 1.116 67 R CA -0.999 54.709 56.100 -0.653 0.000 0.970 67 R CB 0.148 30.256 30.300 -0.320 0.000 1.024 67 R HN 0.495 8.541 8.270 -0.372 0.000 0.472 68 E N 6.220 125.931 120.200 -0.815 0.000 2.217 68 E HA -0.199 3.805 4.350 -0.576 0.000 0.279 68 E C 0.277 176.770 176.600 -0.178 0.000 1.068 68 E CA 0.927 57.061 56.400 -0.443 0.000 0.882 68 E CB 0.274 29.939 29.700 -0.058 0.000 1.039 68 E HN 0.088 8.129 8.360 -0.531 0.000 0.418 69 G N 6.049 114.801 108.800 -0.080 0.000 2.397 69 G HA2 -0.382 3.591 3.960 0.022 0.000 0.211 69 G HA3 -0.382 3.558 3.960 -0.034 0.000 0.211 69 G C 0.189 175.066 174.900 -0.039 0.000 1.077 69 G CA 0.108 45.193 45.100 -0.027 0.000 0.649 69 G HN 0.292 8.565 8.290 -0.029 0.000 0.511 70 I N 0.874 121.389 120.570 -0.092 0.000 2.364 70 I HA -0.028 4.118 4.170 -0.040 0.000 0.241 70 I C -0.049 176.037 176.117 -0.051 0.000 1.082 70 I CA 0.882 62.141 61.300 -0.068 0.000 1.401 70 I CB 0.772 38.721 38.000 -0.084 0.000 1.126 70 I HN -0.359 7.684 8.210 -0.153 0.076 0.429 71 D N 0.848 121.192 120.400 -0.093 0.000 2.308 71 D HA 0.025 4.670 4.640 0.007 0.000 0.251 71 D C -1.193 175.175 176.300 0.112 0.000 1.127 71 D CA 0.113 54.107 54.000 -0.009 0.000 0.876 71 D CB 0.692 41.480 40.800 -0.019 0.000 1.176 71 D HN -0.580 7.673 8.370 -0.195 0.000 0.446 72 K N 3.206 123.674 120.400 0.113 0.000 2.412 72 K HA 0.027 4.429 4.320 0.136 0.000 0.284 72 K C -1.697 175.015 176.600 0.187 0.000 1.046 72 K CA -2.104 54.259 56.287 0.127 0.000 0.999 72 K CB -0.119 32.412 32.500 0.050 0.000 0.941 72 K HN 0.112 8.403 8.250 0.069 0.000 0.474 73 P HA 0.091 4.543 4.420 0.054 0.000 0.272 73 P C -1.632 175.459 177.300 -0.349 0.000 1.230 73 P CA -0.314 62.809 63.100 0.039 0.000 0.788 73 P CB 0.798 32.670 31.700 0.286 0.000 0.949 74 D N 0.503 120.347 120.400 -0.927 0.000 2.375 74 D HA 0.194 4.541 4.640 -0.489 0.000 0.241 74 D C -1.130 174.477 176.300 -1.155 0.000 1.361 74 D CA -1.475 52.061 54.000 -0.773 0.000 0.995 74 D CB 0.917 41.426 40.800 -0.484 0.000 1.312 74 D HN -0.011 7.424 8.370 -1.559 0.000 0.576 75 P HA -0.181 4.180 4.420 -0.098 0.000 0.216 75 P C -0.743 176.372 177.300 -0.309 0.000 1.154 75 P CA 3.735 66.617 63.100 -0.363 0.000 0.865 75 P CB -1.397 30.243 31.700 -0.100 0.000 0.789 76 P HA -0.260 4.075 4.420 -0.141 0.000 0.216 76 P C 2.055 179.250 177.300 -0.174 0.000 1.157 76 P CA 3.665 66.652 63.100 -0.188 0.000 0.880 76 P CB -0.511 31.092 31.700 -0.161 0.000 0.791 77 T N 0.398 114.780 114.554 -0.288 0.000 2.684 77 T HA -0.343 3.943 4.350 -0.107 0.000 0.267 77 T C 2.236 176.919 174.700 -0.028 0.000 1.036 77 T CA 5.197 67.172 62.100 -0.208 0.000 1.148 77 T CB -0.240 68.430 68.868 -0.331 0.000 0.863 77 T HN -0.440 7.552 8.240 -0.413 0.000 0.436 78 W N 0.108 121.388 121.300 -0.032 0.000 2.353 78 W HA -0.261 4.458 4.660 0.099 0.000 0.319 78 W C 1.648 178.258 176.519 0.152 0.000 1.207 78 W CA 0.984 58.367 57.345 0.064 0.000 1.291 78 W CB -1.396 28.084 29.460 0.034 0.000 1.159 78 W HN -0.630 7.254 8.180 -0.494 0.000 0.478 79 K N -0.818 119.664 120.400 0.137 0.000 2.020 79 K HA -0.466 3.786 4.320 -0.113 0.000 0.212 79 K C 2.285 178.966 176.600 0.135 0.000 1.050 79 K CA 3.768 60.006 56.287 -0.083 0.000 0.929 79 K CB -0.132 32.139 32.500 -0.381 0.000 0.714 79 K HN 0.359 8.635 8.250 0.042 0.000 0.443 80 T N 0.797 115.398 114.554 0.078 0.000 2.684 80 T HA -0.373 4.035 4.350 0.097 0.000 0.267 80 T C 2.452 177.245 174.700 0.155 0.000 1.036 80 T CA 4.207 66.364 62.100 0.095 0.000 1.148 80 T CB -0.656 68.236 68.868 0.040 0.000 0.863 80 T HN 0.196 8.339 8.240 0.016 0.107 0.436 81 R N 1.033 121.654 120.500 0.202 0.000 2.097 81 R HA -0.328 4.129 4.340 0.196 0.000 0.236 81 R C 2.325 178.839 176.300 0.356 0.000 1.135 81 R CA 3.194 59.458 56.100 0.273 0.000 0.934 81 R CB -0.461 30.025 30.300 0.309 0.000 0.846 81 R HN -0.098 8.171 8.270 0.184 0.111 0.431 82 L N -0.510 120.952 121.223 0.399 0.000 1.973 82 L HA -0.241 3.994 4.340 -0.174 0.000 0.208 82 L C 1.473 178.374 176.870 0.051 0.000 1.073 82 L CA 2.744 57.622 54.840 0.064 0.000 0.746 82 L CB -0.397 41.657 42.059 -0.008 0.000 0.891 82 L HN 0.161 8.684 8.230 0.489 0.000 0.433 83 R N -0.816 119.807 120.500 0.205 0.000 2.165 83 R HA -0.472 4.054 4.340 0.311 0.000 0.254 83 R C 2.538 178.917 176.300 0.132 0.000 1.153 83 R CA 3.351 59.599 56.100 0.247 0.000 0.971 83 R CB -0.339 30.154 30.300 0.322 0.000 0.878 83 R HN 0.400 8.761 8.270 0.306 0.092 0.449 84 C N -2.249 117.117 119.300 0.109 0.000 2.453 84 C HA -0.261 4.239 4.460 0.066 0.000 0.277 84 C C 1.661 176.661 174.990 0.018 0.000 1.262 84 C CA 2.894 61.954 59.018 0.069 0.000 1.718 84 C CB -1.247 26.542 27.740 0.081 0.000 2.031 84 C HN -0.034 8.266 8.230 0.138 0.013 0.480 85 A N 0.843 123.665 122.820 0.003 0.000 1.908 85 A HA -0.299 4.001 4.320 -0.033 0.000 0.218 85 A C 1.803 179.257 177.584 -0.217 0.000 1.181 85 A CA 3.339 55.329 52.037 -0.079 0.000 0.627 85 A CB -1.011 17.941 19.000 -0.080 0.000 0.818 85 A HN -0.289 7.824 8.150 0.054 0.069 0.445 86 L N -1.783 119.291 121.223 -0.248 0.000 2.021 86 L HA -0.421 3.601 4.340 -0.530 0.000 0.215 86 L C 1.473 178.201 176.870 -0.237 0.000 1.074 86 L CA 3.129 57.769 54.840 -0.334 0.000 0.760 86 L CB -0.316 41.594 42.059 -0.249 0.000 0.889 86 L HN 0.444 8.562 8.230 -0.187 0.000 0.433 87 N N -4.575 114.070 118.700 -0.091 0.000 2.207 87 N HA -0.265 4.522 4.740 0.079 0.000 0.182 87 N C 1.494 177.006 175.510 0.003 0.000 1.020 87 N CA 2.586 55.643 53.050 0.012 0.000 0.858 87 N CB 0.350 38.863 38.487 0.045 0.000 0.991 87 N HN -0.647 7.691 8.380 -0.065 0.002 0.427 88 K N -1.394 118.991 120.400 -0.025 0.000 2.074 88 K HA -0.253 4.074 4.320 0.011 0.000 0.209 88 K C 0.766 177.349 176.600 -0.027 0.000 1.048 88 K CA 1.329 57.608 56.287 -0.014 0.000 0.926 88 K CB -0.137 32.357 32.500 -0.011 0.000 0.713 88 K HN -0.049 8.074 8.250 -0.032 0.108 0.444 89 S N -0.764 114.869 115.700 -0.112 0.000 2.714 89 S HA -0.230 4.193 4.470 -0.079 0.000 0.318 89 S C 1.230 175.854 174.600 0.039 0.000 1.219 89 S CA 0.974 59.096 58.200 -0.131 0.000 1.175 89 S CB 0.134 63.020 63.200 -0.524 0.000 0.961 89 S HN -0.022 8.070 8.310 -0.179 0.110 0.518 90 N N 6.887 125.632 118.700 0.075 0.000 2.381 90 N HA -0.217 4.589 4.740 0.110 0.000 0.182 90 N C 0.268 175.884 175.510 0.176 0.000 1.025 90 N CA 1.425 54.542 53.050 0.112 0.000 0.888 90 N CB -0.285 38.251 38.487 0.081 0.000 0.965 90 N HN 0.130 8.540 8.380 0.050 0.000 0.438 91 D N -3.986 116.555 120.400 0.236 0.000 2.324 91 D HA -0.091 4.672 4.640 0.206 0.000 0.235 91 D C -1.507 175.087 176.300 0.489 0.000 1.095 91 D CA 0.111 54.294 54.000 0.307 0.000 0.871 91 D CB -0.549 40.433 40.800 0.303 0.000 0.906 91 D HN -0.284 8.167 8.370 0.195 0.037 0.522 92 F N -0.720 119.291 119.950 0.101 0.000 2.495 92 F HA 0.443 5.191 4.527 0.151 -0.130 0.327 92 F C -0.481 175.409 175.800 0.149 0.000 1.103 92 F CA -1.695 56.389 58.000 0.141 0.000 0.949 92 F CB 2.980 42.059 39.000 0.131 0.000 1.142 92 F HN -0.719 7.723 8.300 0.440 0.122 0.457 93 E N 2.086 122.412 120.200 0.209 0.000 2.221 93 E HA 0.294 4.709 4.350 0.108 0.000 0.268 93 E C -1.276 175.314 176.600 -0.017 0.000 0.933 93 E CA -2.361 54.094 56.400 0.091 0.000 0.809 93 E CB 3.968 33.666 29.700 -0.004 0.000 1.190 93 E HN 0.798 9.103 8.360 0.091 0.109 0.406 94 E N 4.530 124.633 120.200 -0.161 0.000 2.089 94 E HA 0.070 3.728 4.350 -1.153 0.000 0.284 94 E C -0.159 176.170 176.600 -0.452 0.000 1.023 94 E CA -0.289 55.804 56.400 -0.512 0.000 0.819 94 E CB 0.244 29.768 29.700 -0.295 0.000 1.076 94 E HN 0.485 8.800 8.360 -0.074 0.000 0.396 95 L N 6.383 127.250 121.223 -0.593 0.000 2.685 95 L HA 0.229 4.413 4.340 -0.258 0.000 0.233 95 L C 1.266 177.936 176.870 -0.333 0.000 1.173 95 L CA -0.253 54.371 54.840 -0.359 0.000 0.961 95 L CB -0.278 41.607 42.059 -0.290 0.000 1.217 95 L HN 0.090 7.748 8.230 -0.953 0.000 0.478 96 V N 0.672 120.351 119.914 -0.392 0.000 2.495 96 V HA -0.558 3.364 4.120 -0.330 0.000 0.260 96 V C 0.374 176.334 176.094 -0.222 0.000 1.097 96 V CA 3.239 65.355 62.300 -0.306 0.000 1.105 96 V CB 0.051 31.714 31.823 -0.267 0.000 0.678 96 V HN 0.019 7.821 8.190 -0.486 0.097 0.469 97 E N -2.606 117.482 120.200 -0.186 0.000 2.097 97 E HA -0.298 3.978 4.350 -0.123 0.000 0.196 97 E C 1.196 177.720 176.600 -0.126 0.000 1.000 97 E CA 2.358 58.677 56.400 -0.135 0.000 0.804 97 E CB -0.128 29.506 29.700 -0.110 0.000 0.740 97 E HN 0.170 8.360 8.360 -0.201 0.049 0.454 98 R N -4.705 115.715 120.500 -0.134 0.000 2.223 98 R HA 0.123 4.417 4.340 -0.077 0.000 0.198 98 R C 0.101 176.302 176.300 -0.164 0.000 0.984 98 R CA 0.048 56.087 56.100 -0.103 0.000 1.018 98 R CB 0.857 31.122 30.300 -0.058 0.000 0.945 98 R HN 0.017 8.088 8.270 -0.154 0.106 0.479 99 S N -0.363 115.189 115.700 -0.247 0.000 2.558 99 S HA -0.263 3.870 4.470 -0.561 0.000 0.291 99 S C -0.209 174.124 174.600 -0.445 0.000 1.306 99 S CA 1.173 59.125 58.200 -0.414 0.000 1.056 99 S CB 0.457 63.447 63.200 -0.350 0.000 0.836 99 S HN -0.686 7.378 8.310 -0.230 0.107 0.504 100 Q N 4.169 123.523 119.800 -0.744 0.000 2.394 100 Q HA 0.321 4.504 4.340 -0.262 0.000 0.261 100 Q C -1.803 174.004 176.000 -0.322 0.000 1.023 100 Q CA -0.952 54.592 55.803 -0.431 0.000 0.720 100 Q CB 1.536 30.120 28.738 -0.257 0.000 1.241 100 Q HN -0.021 7.423 8.270 -1.377 0.000 0.483 101 L N 1.425 122.543 121.223 -0.176 0.000 2.857 101 L HA 0.171 4.497 4.340 -0.024 0.000 0.249 101 L C -0.697 176.164 176.870 -0.015 0.000 1.172 101 L CA 1.014 55.813 54.840 -0.069 0.000 0.980 101 L CB 0.611 42.623 42.059 -0.080 0.000 1.299 101 L HN 0.333 8.460 8.230 -0.171 0.000 0.535 102 D N -1.888 118.498 120.400 -0.022 0.000 2.501 102 D HA 0.062 4.709 4.640 0.011 0.000 0.224 102 D C -0.631 175.681 176.300 0.021 0.000 1.202 102 D CA 0.124 54.124 54.000 0.000 0.000 0.829 102 D CB 0.195 40.986 40.800 -0.015 0.000 1.023 102 D HN -0.292 7.978 8.370 -0.049 0.071 0.499 103 I N -4.282 116.314 120.570 0.043 0.000 3.100 103 I HA 0.403 4.603 4.170 0.050 0.000 0.312 103 I C -0.306 175.860 176.117 0.082 0.000 1.063 103 I CA -2.457 58.882 61.300 0.066 0.000 1.031 103 I CB 2.527 40.585 38.000 0.096 0.000 1.243 103 I HN -1.023 7.145 8.210 0.043 0.068 0.483 104 S N -0.230 115.516 115.700 0.076 0.000 2.393 104 S HA -0.258 4.248 4.470 0.059 0.000 0.235 104 S C -0.165 174.491 174.600 0.093 0.000 1.061 104 S CA 2.471 60.714 58.200 0.071 0.000 1.129 104 S CB 0.165 63.401 63.200 0.059 0.000 1.011 104 S HN 0.047 8.398 8.310 0.068 0.000 0.436 105 D N -0.709 119.765 120.400 0.123 0.000 2.460 105 D HA 0.254 4.976 4.640 0.136 0.000 0.232 105 D C -2.186 174.277 176.300 0.272 0.000 1.079 105 D CA -3.214 50.880 54.000 0.156 0.000 0.864 105 D CB 1.513 42.380 40.800 0.110 0.000 1.048 105 D HN -0.376 8.068 8.370 0.124 0.000 0.523 106 P HA 0.229 5.016 4.420 0.181 -0.258 0.271 106 P C -1.470 176.075 177.300 0.409 0.000 1.218 106 P CA -0.549 62.705 63.100 0.256 0.000 0.780 106 P CB 0.789 32.606 31.700 0.196 0.000 0.901 107 Y N -4.655 115.732 120.300 0.145 0.000 2.620 107 Y HA 0.422 5.354 4.550 0.282 -0.213 0.331 107 Y C -2.805 173.164 175.900 0.115 0.000 1.173 107 Y CA -1.266 56.940 58.100 0.176 0.000 1.076 107 Y CB 2.442 40.975 38.460 0.122 0.000 1.336 107 Y HN 0.150 8.370 8.280 -0.099 0.000 0.459 108 K N 1.739 122.261 120.400 0.204 0.000 2.307 108 K HA 0.399 4.614 4.320 -0.174 0.000 0.263 108 K C -1.341 175.346 176.600 0.146 0.000 0.973 108 K CA -1.483 54.829 56.287 0.041 0.000 0.846 108 K CB 2.328 34.854 32.500 0.044 0.000 1.100 108 K HN 0.635 9.035 8.250 0.416 0.099 0.438 109 V N 4.630 124.520 119.914 -0.040 0.000 2.607 109 V HA 0.340 4.614 4.120 -0.010 -0.159 0.289 109 V C -0.587 175.356 176.094 -0.252 0.000 1.053 109 V CA -1.351 60.906 62.300 -0.073 0.000 0.996 109 V CB 0.566 32.346 31.823 -0.073 0.000 0.995 109 V HN 0.491 8.572 8.190 -0.182 0.000 0.476 110 Y N 4.705 124.747 120.300 -0.430 0.000 2.562 110 Y HA 0.292 4.789 4.550 -0.256 -0.100 0.345 110 Y C -2.164 173.442 175.900 -0.490 0.000 1.045 110 Y CA -1.002 56.843 58.100 -0.426 0.000 1.028 110 Y CB 5.540 43.754 38.460 -0.410 0.000 1.297 110 Y HN 0.013 8.054 8.280 -0.398 0.000 0.463 111 R N 1.554 121.947 120.500 -0.180 0.000 2.439 111 R HA 0.414 4.672 4.340 -0.137 0.000 0.310 111 R C -1.422 174.748 176.300 -0.216 0.000 0.955 111 R CA -1.900 54.106 56.100 -0.156 0.000 0.853 111 R CB 3.465 33.709 30.300 -0.093 0.000 1.171 111 R HN 0.154 8.363 8.270 -0.102 0.000 0.449 112 I N 8.145 128.583 120.570 -0.220 0.000 2.471 112 I HA -0.084 3.726 4.170 -0.741 -0.085 0.294 112 I C -0.170 175.896 176.117 -0.085 0.000 1.123 112 I CA 0.872 61.983 61.300 -0.316 0.000 1.336 112 I CB -0.542 37.382 38.000 -0.127 0.000 1.430 112 I HN -0.012 8.158 8.210 -0.065 0.000 0.533 113 V N 9.712 129.610 119.914 -0.027 0.000 2.470 113 V HA 0.029 4.161 4.120 0.020 0.000 0.276 113 V C -1.375 174.764 176.094 0.074 0.000 1.040 113 V CA -1.943 60.382 62.300 0.041 0.000 1.008 113 V CB -0.579 31.287 31.823 0.072 0.000 0.990 113 V HN 0.287 8.370 8.190 -0.039 0.084 0.477 114 P HA 0.096 4.559 4.420 0.072 0.000 0.288 114 P C -0.628 176.711 177.300 0.064 0.000 1.291 114 P CA -0.796 62.339 63.100 0.059 0.000 0.766 114 P CB 0.830 32.552 31.700 0.037 0.000 1.242 115 E N -1.249 118.986 120.200 0.057 0.000 2.099 115 E HA -0.049 4.337 4.350 0.061 0.000 0.191 115 E C 0.880 177.505 176.600 0.040 0.000 0.962 115 E CA 1.485 57.917 56.400 0.053 0.000 0.826 115 E CB 0.198 29.930 29.700 0.053 0.000 0.788 115 E HN 0.139 8.530 8.360 0.052 0.000 0.461 116 S N -0.141 115.578 115.700 0.033 0.000 2.754 116 S HA 0.055 4.540 4.470 0.025 0.000 0.223 116 S C -0.278 174.335 174.600 0.022 0.000 0.951 116 S CA -0.445 57.770 58.200 0.025 0.000 0.954 116 S CB 0.461 63.674 63.200 0.021 0.000 0.780 116 S HN -0.407 7.923 8.310 0.033 0.000 0.509 117 G N 0.983 109.799 108.800 0.026 0.000 2.425 117 G HA2 0.128 4.098 3.960 0.016 0.000 0.302 117 G HA3 0.128 4.102 3.960 0.024 0.000 0.302 117 G C -2.433 172.480 174.900 0.021 0.000 1.159 117 G CA -1.667 43.447 45.100 0.022 0.000 0.865 117 G HN -0.374 7.809 8.290 0.032 0.126 0.515 118 P HA 0.061 4.490 4.420 0.014 0.000 0.268 118 P C -0.800 176.509 177.300 0.015 0.000 1.282 118 P CA -0.347 62.761 63.100 0.014 0.000 0.880 118 P CB 0.112 31.817 31.700 0.008 0.000 0.971 119 S N 2.935 118.646 115.700 0.019 0.000 2.380 119 S HA -0.334 4.153 4.470 0.028 0.000 0.229 119 S C 0.612 175.221 174.600 0.015 0.000 1.043 119 S CA 1.893 60.107 58.200 0.022 0.000 1.038 119 S CB 0.293 63.507 63.200 0.024 0.000 0.872 119 S HN 0.238 8.560 8.310 0.020 0.000 0.456 120 S N -1.332 114.374 115.700 0.011 0.000 2.690 120 S HA 0.671 5.144 4.470 0.005 0.000 0.291 120 S C -0.636 173.965 174.600 0.002 0.000 1.138 120 S CA -0.716 57.487 58.200 0.006 0.000 1.013 120 S CB 2.530 65.733 63.200 0.005 0.000 1.053 120 S HN -0.054 8.258 8.310 0.011 0.005 0.539 121 G N 0.000 108.799 108.800 -0.002 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 121 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 121 G HN 0.000 8.288 8.290 -0.003 0.000 0.925