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 1x5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTAH GTTFELVPTS PPKDVTVVSK EGKPKTIIVN WQPPSEANGK DATA SEQUENCE ITGYIIYYST DVNAEIHDWV IEPVVGNRLT HQIQELTLDT PYYFKIQARN DATA SEQUENCE SKGMGPMSEA VQFRTPKASG PSSG 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 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 S N -0.220 115.495 115.700 0.024 0.000 2.705 2 S HA 0.393 4.879 4.470 0.025 0.000 0.280 2 S C -1.444 173.171 174.600 0.025 0.000 1.174 2 S CA -0.720 57.497 58.200 0.028 0.000 0.823 2 S CB 1.230 64.456 63.200 0.042 0.000 1.162 2 S HN -0.212 8.111 8.310 0.022 0.000 0.487 3 S N 2.162 117.878 115.700 0.027 0.000 2.498 3 S HA 0.376 4.858 4.470 0.020 0.000 0.317 3 S C -1.071 173.546 174.600 0.028 0.000 1.090 3 S CA 0.071 58.285 58.200 0.023 0.000 1.089 3 S CB 0.627 63.839 63.200 0.018 0.000 0.997 3 S HN 0.238 8.566 8.310 0.030 0.000 0.470 4 G N 3.750 112.564 108.800 0.024 0.000 2.384 4 G HA2 -0.105 3.869 3.960 0.025 0.000 0.300 4 G HA3 -0.105 3.874 3.960 0.033 0.000 0.300 4 G C -1.818 173.093 174.900 0.019 0.000 1.582 4 G CA -0.139 44.976 45.100 0.026 0.000 0.875 4 G HN -0.026 8.276 8.290 0.020 0.000 0.628 5 S N -0.279 115.431 115.700 0.016 0.000 2.686 5 S HA 0.403 4.879 4.470 0.011 0.000 0.270 5 S C -0.351 174.255 174.600 0.009 0.000 1.194 5 S CA -0.607 57.599 58.200 0.011 0.000 0.990 5 S CB 0.765 63.971 63.200 0.010 0.000 1.029 5 S HN -0.014 8.307 8.310 0.018 0.000 0.560 6 S N 0.856 116.560 115.700 0.007 0.000 2.548 6 S HA 0.316 4.788 4.470 0.003 0.000 0.286 6 S C -0.874 173.730 174.600 0.007 0.000 1.098 6 S CA -0.177 58.026 58.200 0.005 0.000 0.930 6 S CB 2.056 65.259 63.200 0.005 0.000 1.070 6 S HN 0.129 8.443 8.310 0.007 0.000 0.480 7 G N 1.900 110.706 108.800 0.009 0.000 3.958 7 G HA2 0.015 3.984 3.960 0.014 0.000 0.127 7 G HA3 0.015 3.979 3.960 0.005 0.000 0.127 7 G C -0.889 174.027 174.900 0.027 0.000 1.260 7 G CA 0.955 46.062 45.100 0.012 0.000 1.105 7 G HN 0.147 8.442 8.290 0.008 0.000 0.431 8 T N 5.990 120.555 114.554 0.019 0.000 3.185 8 T HA 0.074 4.476 4.350 0.087 0.000 0.287 8 T C -0.443 174.314 174.700 0.095 0.000 1.051 8 T CA -0.015 62.111 62.100 0.044 0.000 1.051 8 T CB -0.416 68.422 68.868 -0.050 0.000 1.034 8 T HN 0.031 8.272 8.240 0.002 0.000 0.685 9 A N 7.867 130.765 122.820 0.129 0.000 2.916 9 A HA 0.131 4.470 4.320 0.033 0.000 0.254 9 A C -0.548 177.084 177.584 0.081 0.000 1.544 9 A CA -0.521 51.558 52.037 0.069 0.000 1.224 9 A CB -0.699 18.314 19.000 0.022 0.000 1.012 9 A HN 0.664 8.897 8.150 0.138 0.000 0.636 10 H N 2.336 121.384 119.070 -0.037 0.000 2.768 10 H HA -0.114 4.426 4.556 -0.027 0.000 0.228 10 H C 0.012 175.314 175.328 -0.043 0.000 1.812 10 H CA -0.410 55.619 56.048 -0.033 0.000 1.273 10 H CB -1.651 28.095 29.762 -0.026 0.000 1.631 10 H HN -0.329 7.994 8.280 0.255 0.110 0.526 11 G N 1.874 110.678 108.800 0.007 0.000 2.587 11 G HA2 -0.243 3.693 3.960 -0.039 0.000 0.212 11 G HA3 -0.243 3.708 3.960 -0.014 0.000 0.212 11 G C -1.095 173.769 174.900 -0.060 0.000 1.327 11 G CA -0.608 44.476 45.100 -0.026 0.000 0.898 11 G HN -0.385 7.821 8.290 -0.016 0.075 0.551 12 T N 0.575 115.076 114.554 -0.090 0.000 2.907 12 T HA 0.157 4.372 4.350 -0.224 0.000 0.284 12 T C 0.829 175.402 174.700 -0.212 0.000 1.004 12 T CA -0.881 61.108 62.100 -0.185 0.000 1.063 12 T CB 0.676 69.438 68.868 -0.177 0.000 0.992 12 T HN -0.063 8.139 8.240 -0.064 0.000 0.483 13 T N 1.489 115.802 114.554 -0.401 0.000 3.067 13 T HA 0.026 4.300 4.350 -0.128 0.000 0.257 13 T C -0.256 174.351 174.700 -0.155 0.000 1.105 13 T CA 0.607 62.534 62.100 -0.288 0.000 1.104 13 T CB 0.298 68.997 68.868 -0.283 0.000 0.925 13 T HN 0.174 8.053 8.240 -0.601 0.000 0.498 14 F N -0.411 119.543 119.950 0.007 0.000 2.703 14 F HA 0.367 4.895 4.527 0.003 0.000 0.308 14 F C -2.422 173.380 175.800 0.003 0.000 1.126 14 F CA -1.761 56.241 58.000 0.003 0.000 0.959 14 F CB 0.891 39.892 39.000 0.002 0.000 1.297 14 F HN -0.451 7.364 8.300 -0.744 0.039 0.441 15 E N 0.142 120.505 120.200 0.272 0.000 2.244 15 E HA 0.278 4.730 4.350 0.170 0.000 0.266 15 E C -1.605 175.085 176.600 0.150 0.000 0.914 15 E CA -1.238 55.265 56.400 0.172 0.000 0.794 15 E CB 2.819 32.568 29.700 0.082 0.000 1.210 15 E HN 0.088 8.590 8.360 0.237 0.000 0.414 16 L N 2.254 123.542 121.223 0.109 0.000 2.372 16 L HA 0.279 4.645 4.340 0.044 0.000 0.273 16 L C -0.697 176.193 176.870 0.033 0.000 0.989 16 L CA -1.460 53.416 54.840 0.061 0.000 0.841 16 L CB 1.102 43.199 42.059 0.062 0.000 1.225 16 L HN 0.252 8.544 8.230 0.103 0.000 0.414 17 V N 0.095 120.018 119.914 0.015 0.000 3.083 17 V HA -0.059 4.060 4.120 -0.002 0.000 0.303 17 V C -1.204 174.890 176.094 0.001 0.000 1.151 17 V CA -1.351 60.949 62.300 0.001 0.000 1.275 17 V CB -0.122 31.697 31.823 -0.008 0.000 0.950 17 V HN -0.001 8.198 8.190 0.014 0.000 0.506 18 P HA 0.021 4.446 4.420 0.010 0.000 0.266 18 P C -1.039 176.260 177.300 -0.002 0.000 1.419 18 P CA -0.097 63.003 63.100 -0.000 0.000 1.112 18 P CB -0.880 30.816 31.700 -0.008 0.000 1.438 19 T N 3.928 118.483 114.554 0.001 0.000 3.473 19 T HA -0.079 4.265 4.350 -0.012 0.000 0.247 19 T C -1.628 173.071 174.700 -0.000 0.000 1.010 19 T CA 0.121 62.218 62.100 -0.005 0.000 0.940 19 T CB -0.083 68.781 68.868 -0.007 0.000 1.068 19 T HN -0.282 7.961 8.240 0.005 0.000 0.604 20 S N -0.423 115.282 115.700 0.009 0.000 2.541 20 S HA 0.257 4.733 4.470 0.010 0.000 0.280 20 S C -2.302 172.313 174.600 0.025 0.000 1.112 20 S CA -3.553 54.657 58.200 0.017 0.000 0.925 20 S CB 2.291 65.507 63.200 0.027 0.000 1.067 20 S HN -0.668 7.517 8.310 0.010 0.131 0.479 21 P HA 0.278 4.713 4.420 0.025 0.000 0.272 21 P C -2.144 175.195 177.300 0.064 0.000 1.223 21 P CA -1.408 61.712 63.100 0.033 0.000 0.784 21 P CB -0.344 31.370 31.700 0.024 0.000 0.923 22 P HA -0.001 4.518 4.420 0.165 0.000 0.273 22 P C -0.973 176.404 177.300 0.127 0.000 1.250 22 P CA -0.429 62.751 63.100 0.134 0.000 0.793 22 P CB 1.222 33.002 31.700 0.133 0.000 1.011 23 K N -1.774 118.717 120.400 0.152 0.000 2.306 23 K HA 0.202 4.585 4.320 0.104 0.000 0.236 23 K C -1.443 175.237 176.600 0.134 0.000 1.013 23 K CA -1.509 54.850 56.287 0.120 0.000 0.857 23 K CB 2.498 35.054 32.500 0.094 0.000 1.214 23 K HN 0.314 8.574 8.250 0.188 0.104 0.449 24 D N -3.582 116.878 120.400 0.100 0.000 2.699 24 D HA -0.334 4.347 4.640 0.069 0.000 0.239 24 D C -1.276 175.095 176.300 0.119 0.000 1.136 24 D CA 1.235 55.287 54.000 0.086 0.000 0.668 24 D CB -1.605 39.229 40.800 0.056 0.000 1.060 24 D HN 0.419 8.840 8.370 0.085 0.000 0.429 25 V N -1.027 118.967 119.914 0.133 0.000 2.397 25 V HA -0.026 4.368 4.120 0.211 -0.147 0.262 25 V C -0.024 176.144 176.094 0.124 0.000 1.047 25 V CA 0.651 63.045 62.300 0.156 0.000 1.003 25 V CB 0.117 32.028 31.823 0.146 0.000 1.037 25 V HN -0.199 8.061 8.190 0.117 0.000 0.480 26 T N 6.710 121.328 114.554 0.107 0.000 2.900 26 T HA 0.334 4.737 4.350 0.087 0.000 0.295 26 T C -2.007 172.698 174.700 0.007 0.000 1.044 26 T CA -2.102 60.037 62.100 0.065 0.000 0.995 26 T CB 2.662 71.552 68.868 0.036 0.000 1.072 26 T HN 0.281 8.599 8.240 0.130 0.000 0.473 27 V N 5.215 125.106 119.914 -0.038 0.000 2.419 27 V HA 0.369 4.453 4.120 -0.300 -0.144 0.287 27 V C -0.871 174.991 176.094 -0.387 0.000 1.017 27 V CA -1.074 61.052 62.300 -0.289 0.000 0.844 27 V CB 1.798 33.376 31.823 -0.408 0.000 1.011 27 V HN 0.303 8.520 8.190 0.045 0.000 0.429 28 V N 4.709 124.431 119.914 -0.319 0.000 3.267 28 V HA 0.621 4.747 4.120 0.011 0.000 0.317 28 V C -1.418 174.531 176.094 -0.242 0.000 1.131 28 V CA -3.284 58.917 62.300 -0.164 0.000 1.031 28 V CB 3.228 35.012 31.823 -0.066 0.000 1.159 28 V HN 0.548 8.566 8.190 -0.287 0.000 0.454 29 S N -0.177 115.506 115.700 -0.029 0.000 2.501 29 S HA 0.215 4.621 4.470 -0.108 0.000 0.301 29 S C -0.654 173.924 174.600 -0.036 0.000 1.096 29 S CA -1.486 56.706 58.200 -0.013 0.000 1.063 29 S CB 1.645 64.932 63.200 0.146 0.000 1.042 29 S HN -0.127 8.213 8.310 0.050 0.000 0.494 30 K N 3.235 123.596 120.400 -0.064 0.000 2.440 30 K HA -0.207 4.072 4.320 -0.069 0.000 0.270 30 K C 0.081 176.661 176.600 -0.033 0.000 0.980 30 K CA 0.360 56.611 56.287 -0.060 0.000 0.953 30 K CB 0.931 33.388 32.500 -0.072 0.000 0.925 30 K HN -0.060 8.140 8.250 -0.083 0.000 0.497 31 E N 3.816 123.996 120.200 -0.033 0.000 2.003 31 E HA -0.165 4.176 4.350 -0.014 0.000 0.279 31 E C 0.529 177.115 176.600 -0.022 0.000 1.132 31 E CA 0.650 57.037 56.400 -0.022 0.000 0.888 31 E CB -0.714 28.973 29.700 -0.023 0.000 1.056 31 E HN 0.291 8.626 8.360 -0.042 0.000 0.399 32 G N 4.659 113.449 108.800 -0.017 0.000 2.313 32 G HA2 -0.353 3.599 3.960 -0.013 0.000 0.215 32 G HA3 -0.353 3.596 3.960 -0.019 0.000 0.215 32 G C -1.780 173.109 174.900 -0.019 0.000 1.023 32 G CA -0.057 45.033 45.100 -0.017 0.000 0.626 32 G HN -0.087 8.196 8.290 -0.012 0.000 0.503 33 K N 2.624 123.009 120.400 -0.026 0.000 2.347 33 K HA 0.556 4.859 4.320 -0.027 0.000 0.262 33 K C -0.889 175.693 176.600 -0.030 0.000 1.052 33 K CA -3.855 52.413 56.287 -0.031 0.000 0.946 33 K CB 0.195 32.669 32.500 -0.043 0.000 1.220 33 K HN -0.364 7.789 8.250 -0.029 0.080 0.450 34 P HA -0.058 4.366 4.420 0.007 0.000 0.217 34 P C -0.273 177.012 177.300 -0.025 0.000 1.151 34 P CA 1.599 64.694 63.100 -0.009 0.000 0.828 34 P CB 0.700 32.397 31.700 -0.005 0.000 0.788 35 K N -3.443 116.931 120.400 -0.044 0.000 2.515 35 K HA -0.096 4.176 4.320 -0.080 0.000 0.196 35 K C -0.816 175.725 176.600 -0.099 0.000 1.038 35 K CA 1.274 57.518 56.287 -0.071 0.000 0.967 35 K CB -0.186 32.277 32.500 -0.061 0.000 0.780 35 K HN 0.270 8.497 8.250 -0.037 0.000 0.483 36 T N 0.370 114.870 114.554 -0.090 0.000 2.855 36 T HA 0.663 5.185 4.350 -0.146 -0.260 0.281 36 T C -1.151 173.465 174.700 -0.139 0.000 1.007 36 T CA 0.222 62.250 62.100 -0.121 0.000 1.009 36 T CB 2.534 71.340 68.868 -0.104 0.000 0.983 36 T HN -0.753 7.251 8.240 -0.067 0.195 0.455 37 I N -0.676 119.770 120.570 -0.208 0.000 2.894 37 I HA 0.437 4.559 4.170 -0.217 -0.081 0.302 37 I C -3.123 172.811 176.117 -0.305 0.000 1.188 37 I CA -1.187 59.946 61.300 -0.278 0.000 1.014 37 I CB 4.433 42.183 38.000 -0.418 0.000 1.242 37 I HN 0.273 8.348 8.210 -0.225 0.000 0.430 38 I N 1.646 122.040 120.570 -0.293 0.000 2.433 38 I HA 0.632 4.855 4.170 -0.217 -0.183 0.292 38 I C -1.193 174.777 176.117 -0.244 0.000 1.001 38 I CA -1.731 59.429 61.300 -0.233 0.000 1.119 38 I CB 2.493 40.392 38.000 -0.169 0.000 1.289 38 I HN -0.074 7.960 8.210 -0.294 0.000 0.438 39 V N 6.799 126.629 119.914 -0.140 0.000 2.378 39 V HA 0.436 4.632 4.120 -0.122 -0.150 0.288 39 V C -1.308 174.861 176.094 0.126 0.000 1.016 39 V CA -1.462 60.819 62.300 -0.032 0.000 0.840 39 V CB 0.862 32.687 31.823 0.005 0.000 0.994 39 V HN 0.906 9.047 8.190 -0.081 0.000 0.431 40 N N 7.641 126.369 118.700 0.047 0.000 2.443 40 N HA 0.807 5.494 4.740 -0.346 -0.154 0.293 40 N C -0.878 174.721 175.510 0.149 0.000 1.159 40 N CA -0.918 52.081 53.050 -0.084 0.000 0.904 40 N CB 3.650 42.047 38.487 -0.150 0.000 1.214 40 N HN 0.127 8.512 8.380 0.009 0.000 0.513 41 W N -3.064 118.176 121.300 -0.100 0.000 2.895 41 W HA 0.715 5.513 4.660 -0.046 -0.165 0.377 41 W C -2.622 173.831 176.519 -0.110 0.000 1.191 41 W CA -0.892 56.401 57.345 -0.086 0.000 1.179 41 W CB 2.019 31.429 29.460 -0.083 0.000 1.469 41 W HN 0.188 7.969 8.180 -0.665 0.000 0.577 42 Q N -2.914 117.022 119.800 0.228 0.000 2.456 42 Q HA 0.541 4.865 4.340 -0.026 0.000 0.284 42 Q C -2.434 173.723 176.000 0.262 0.000 1.061 42 Q CA -3.065 52.810 55.803 0.119 0.000 0.799 42 Q CB 3.175 31.948 28.738 0.058 0.000 1.445 42 Q HN 0.656 9.139 8.270 0.354 0.000 0.411 43 P HA 0.218 4.883 4.420 0.409 0.000 0.271 43 P C -1.962 175.446 177.300 0.179 0.000 1.216 43 P CA -1.210 62.062 63.100 0.286 0.000 0.776 43 P CB -0.587 31.268 31.700 0.258 0.000 0.881 44 P HA 0.093 4.573 4.420 0.099 0.000 0.272 44 P C -0.175 177.174 177.300 0.082 0.000 1.223 44 P CA -0.722 62.441 63.100 0.106 0.000 0.784 44 P CB 0.670 32.424 31.700 0.090 0.000 0.923 45 S N 2.441 118.179 115.700 0.064 0.000 2.356 45 S HA -0.340 4.161 4.470 0.052 0.000 0.223 45 S C 1.432 176.060 174.600 0.045 0.000 1.032 45 S CA 2.465 60.696 58.200 0.051 0.000 1.005 45 S CB -0.077 63.148 63.200 0.042 0.000 0.867 45 S HN 0.249 8.596 8.310 0.062 0.000 0.449 46 E N 1.307 121.533 120.200 0.042 0.000 2.048 46 E HA -0.362 4.008 4.350 0.033 0.000 0.202 46 E C -0.277 176.346 176.600 0.038 0.000 1.021 46 E CA 2.009 58.431 56.400 0.037 0.000 0.825 46 E CB 0.010 29.729 29.700 0.033 0.000 0.756 46 E HN -0.152 8.234 8.360 0.044 0.000 0.454 47 A N -3.934 118.912 122.820 0.043 0.000 2.409 47 A HA -0.325 4.019 4.320 0.040 0.000 0.290 47 A C -0.431 177.173 177.584 0.034 0.000 1.440 47 A CA 0.274 52.336 52.037 0.041 0.000 0.775 47 A CB -1.303 17.727 19.000 0.049 0.000 1.069 47 A HN 0.311 8.490 8.150 0.048 0.000 0.389 48 N N -3.186 115.535 118.700 0.034 0.000 2.202 48 N HA -0.398 4.367 4.740 0.042 0.000 0.197 48 N C 0.629 176.163 175.510 0.040 0.000 0.995 48 N CA 2.535 55.608 53.050 0.039 0.000 0.894 48 N CB -0.100 38.412 38.487 0.041 0.000 1.010 48 N HN 0.276 8.678 8.380 0.032 -0.003 0.453 49 G N -2.937 105.881 108.800 0.031 0.000 3.310 49 G HA2 0.174 4.149 3.960 0.025 0.000 0.174 49 G HA3 0.174 4.149 3.960 0.025 0.000 0.174 49 G C -2.196 172.715 174.900 0.018 0.000 1.097 49 G CA -0.450 44.665 45.100 0.025 0.000 0.795 49 G HN -0.258 8.014 8.290 0.026 0.033 0.670 50 K N -1.210 119.196 120.400 0.010 0.000 2.354 50 K HA 0.143 4.474 4.320 0.018 0.000 0.238 50 K C -1.338 175.256 176.600 -0.009 0.000 1.068 50 K CA -0.839 55.453 56.287 0.008 0.000 0.925 50 K CB 1.997 34.501 32.500 0.007 0.000 1.286 50 K HN -0.115 8.139 8.250 0.007 0.000 0.500 51 I N -1.694 118.872 120.570 -0.007 0.000 2.689 51 I HA 0.212 4.320 4.170 -0.103 0.000 0.299 51 I C -0.172 175.925 176.117 -0.034 0.000 1.059 51 I CA -1.589 59.680 61.300 -0.052 0.000 1.055 51 I CB 2.627 40.612 38.000 -0.024 0.000 1.243 51 I HN 0.112 8.330 8.210 0.013 0.000 0.425 52 T N 1.074 115.580 114.554 -0.080 0.000 3.048 52 T HA 0.299 4.655 4.350 0.010 0.000 0.254 52 T C -0.300 174.395 174.700 -0.008 0.000 0.942 52 T CA -0.067 62.018 62.100 -0.026 0.000 0.931 52 T CB 2.686 71.538 68.868 -0.026 0.000 1.220 52 T HN 0.436 8.578 8.240 -0.164 0.000 0.503 53 G N 0.382 109.116 108.800 -0.110 0.000 2.548 53 G HA2 0.377 4.464 3.960 0.211 0.000 0.301 53 G HA3 0.377 4.352 3.960 0.025 0.000 0.301 53 G C -3.423 171.328 174.900 -0.248 0.000 1.349 53 G CA 0.835 45.932 45.100 -0.005 0.000 0.792 53 G HN -0.705 7.441 8.290 -0.240 0.000 0.481 54 Y N -3.762 116.575 120.300 0.062 0.000 2.615 54 Y HA 0.310 4.834 4.550 -0.044 0.000 0.341 54 Y C -1.864 173.948 175.900 -0.147 0.000 1.089 54 Y CA -0.864 57.221 58.100 -0.025 0.000 1.049 54 Y CB 5.006 43.499 38.460 0.055 0.000 1.296 54 Y HN -0.616 7.839 8.280 0.293 0.000 0.470 55 I N -1.236 119.271 120.570 -0.105 0.000 2.619 55 I HA 0.326 4.495 4.170 -0.258 -0.155 0.292 55 I C -1.662 174.213 176.117 -0.404 0.000 1.100 55 I CA -1.067 60.071 61.300 -0.270 0.000 1.043 55 I CB 3.971 41.806 38.000 -0.275 0.000 1.239 55 I HN -0.178 7.978 8.210 -0.091 0.000 0.420 56 I N 3.919 124.222 120.570 -0.445 0.000 2.530 56 I HA 0.691 4.947 4.170 -0.184 -0.197 0.297 56 I C -1.184 174.766 176.117 -0.279 0.000 1.011 56 I CA -1.935 59.205 61.300 -0.267 0.000 1.107 56 I CB 3.674 41.624 38.000 -0.083 0.000 1.285 56 I HN 0.075 7.931 8.210 -0.405 0.111 0.436 57 Y N 4.099 124.544 120.300 0.240 0.000 2.393 57 Y HA 0.901 5.850 4.550 0.272 -0.236 0.341 57 Y C -0.681 175.613 175.900 0.658 0.000 0.988 57 Y CA -2.655 55.668 58.100 0.373 0.000 1.078 57 Y CB 2.639 41.267 38.460 0.280 0.000 1.203 57 Y HN 0.652 9.051 8.280 0.390 0.115 0.453 58 Y N -1.630 119.037 120.300 0.612 0.000 2.513 58 Y HA 0.979 5.937 4.550 0.297 -0.230 0.340 58 Y C -2.358 173.486 175.900 -0.092 0.000 1.055 58 Y CA -2.312 55.968 58.100 0.300 0.000 1.020 58 Y CB 3.542 42.244 38.460 0.403 0.000 1.301 58 Y HN -0.201 8.217 8.280 0.230 0.000 0.453 59 S N 0.769 116.243 115.700 -0.377 0.000 2.542 59 S HA 0.412 4.725 4.470 -0.261 0.000 0.276 59 S C 0.463 174.713 174.600 -0.583 0.000 1.148 59 S CA -2.039 55.806 58.200 -0.591 0.000 0.886 59 S CB 2.282 64.770 63.200 -1.187 0.000 1.109 59 S HN -0.151 7.936 8.310 -0.372 0.000 0.458 60 T N 2.045 116.280 114.554 -0.530 0.000 2.760 60 T HA -0.219 3.380 4.350 -1.251 0.000 0.269 60 T C 0.320 174.807 174.700 -0.355 0.000 1.047 60 T CA 2.713 64.411 62.100 -0.670 0.000 1.139 60 T CB -0.024 68.590 68.868 -0.425 0.000 0.855 60 T HN 0.402 8.436 8.240 -0.344 0.000 0.471 61 D N -0.305 119.893 120.400 -0.338 0.000 2.332 61 D HA 0.095 4.674 4.640 -0.101 0.000 0.252 61 D C -0.118 175.978 176.300 -0.341 0.000 1.050 61 D CA -0.429 53.430 54.000 -0.234 0.000 0.970 61 D CB 2.725 43.395 40.800 -0.216 0.000 1.141 61 D HN -0.747 7.339 8.370 -0.434 0.024 0.485 62 V N 0.065 119.774 119.914 -0.343 0.000 3.219 62 V HA 0.163 4.196 4.120 -0.145 0.000 0.240 62 V C 0.109 176.186 176.094 -0.029 0.000 1.222 62 V CA 0.955 63.010 62.300 -0.408 0.000 1.181 62 V CB 1.781 32.870 31.823 -1.224 0.000 0.941 62 V HN 0.027 8.067 8.190 -0.249 0.000 0.471 63 N N -0.613 118.036 118.700 -0.085 0.000 2.515 63 N HA -0.125 4.591 4.740 -0.040 0.000 0.185 63 N C -0.149 175.377 175.510 0.026 0.000 1.109 63 N CA 0.913 53.943 53.050 -0.033 0.000 0.903 63 N CB 0.026 38.480 38.487 -0.056 0.000 0.969 63 N HN -0.579 7.827 8.380 -0.141 -0.110 0.450 64 A N 0.649 123.519 122.820 0.084 0.000 2.466 64 A HA -0.088 4.243 4.320 0.018 0.000 0.238 64 A C -0.546 177.165 177.584 0.212 0.000 1.074 64 A CA 0.225 52.322 52.037 0.102 0.000 0.774 64 A CB 0.640 19.625 19.000 -0.024 0.000 1.015 64 A HN -0.737 7.466 8.150 0.044 -0.026 0.498 65 E N 0.952 121.166 120.200 0.024 0.000 2.338 65 E HA 0.021 4.225 4.350 -0.244 0.000 0.272 65 E C 0.853 177.379 176.600 -0.124 0.000 1.029 65 E CA -0.418 55.845 56.400 -0.229 0.000 0.872 65 E CB 0.954 30.311 29.700 -0.572 0.000 1.015 65 E HN 0.337 8.693 8.360 -0.007 0.000 0.417 66 I N 5.502 125.877 120.570 -0.325 0.000 2.285 66 I HA -0.439 3.423 4.170 -0.513 0.000 0.254 66 I C 0.159 176.340 176.117 0.107 0.000 1.093 66 I CA 2.579 63.722 61.300 -0.262 0.000 1.368 66 I CB -0.123 37.660 38.000 -0.362 0.000 1.054 66 I HN 0.666 8.616 8.210 -0.434 0.000 0.435 67 H N -3.148 115.973 119.070 0.085 0.000 2.289 67 H HA -0.313 4.284 4.556 0.069 0.000 0.296 67 H C 1.264 176.667 175.328 0.124 0.000 1.091 67 H CA 2.483 58.582 56.048 0.085 0.000 1.274 67 H CB -0.378 29.413 29.762 0.048 0.000 1.364 67 H HN -0.325 7.542 8.280 -0.621 0.041 0.490 68 D N -2.617 117.920 120.400 0.229 0.000 2.144 68 D HA -0.177 4.520 4.640 0.094 0.000 0.200 68 D C 0.426 176.784 176.300 0.097 0.000 0.978 68 D CA 2.106 56.176 54.000 0.117 0.000 0.833 68 D CB 0.422 41.238 40.800 0.027 0.000 0.961 68 D HN -0.150 8.247 8.370 0.188 0.086 0.470 69 W N -2.259 119.024 121.300 -0.027 0.000 2.343 69 W HA -0.289 4.331 4.660 -0.066 0.000 0.337 69 W C 0.634 177.151 176.519 -0.004 0.000 1.320 69 W CA 1.560 58.894 57.345 -0.019 0.000 1.290 69 W CB -0.013 29.460 29.460 0.022 0.000 1.206 69 W HN -0.750 7.674 8.180 0.578 0.102 0.565 70 V N 2.756 122.660 119.914 -0.016 0.000 2.881 70 V HA 0.049 4.151 4.120 -0.029 0.000 0.303 70 V C -0.916 175.168 176.094 -0.016 0.000 1.070 70 V CA -1.680 60.545 62.300 -0.126 0.000 1.074 70 V CB 2.282 33.800 31.823 -0.508 0.000 1.012 70 V HN -0.200 7.854 8.190 -0.226 0.000 0.482 71 I N 6.567 127.120 120.570 -0.027 0.000 2.328 71 I HA 0.089 4.047 4.170 -0.353 0.000 0.287 71 I C -0.986 175.065 176.117 -0.109 0.000 1.012 71 I CA -0.828 60.390 61.300 -0.136 0.000 1.195 71 I CB 1.293 39.262 38.000 -0.052 0.000 1.350 71 I HN -0.005 8.200 8.210 -0.008 0.000 0.464 72 E N 8.453 128.558 120.200 -0.158 0.000 2.261 72 E HA 0.459 4.819 4.350 0.017 0.000 0.239 72 E C -1.824 174.646 176.600 -0.217 0.000 0.991 72 E CA -3.820 52.538 56.400 -0.071 0.000 0.847 72 E CB 0.253 30.007 29.700 0.090 0.000 1.223 72 E HN 0.555 8.735 8.360 -0.299 0.000 0.446 73 P HA 0.150 4.625 4.420 -0.134 -0.136 0.271 73 P C -0.792 176.445 177.300 -0.106 0.000 1.220 73 P CA -0.599 62.432 63.100 -0.115 0.000 0.768 73 P CB 0.583 32.253 31.700 -0.050 0.000 0.848 74 V N 5.289 125.168 119.914 -0.059 0.000 2.472 74 V HA 0.178 4.292 4.120 -0.010 0.000 0.290 74 V C 0.071 176.231 176.094 0.110 0.000 1.037 74 V CA -0.570 61.751 62.300 0.034 0.000 0.908 74 V CB 1.528 33.458 31.823 0.177 0.000 0.985 74 V HN 0.702 8.874 8.190 -0.030 0.000 0.454 75 V N 3.345 123.326 119.914 0.111 0.000 2.966 75 V HA 0.375 4.548 4.120 0.088 0.000 0.317 75 V C 0.613 176.771 176.094 0.106 0.000 1.070 75 V CA -1.705 60.652 62.300 0.096 0.000 1.008 75 V CB 1.019 32.886 31.823 0.073 0.000 1.070 75 V HN 0.161 8.422 8.190 0.119 0.000 0.457 76 G N 2.171 111.023 108.800 0.087 0.000 2.221 76 G HA2 -0.467 3.531 3.960 0.063 0.000 0.265 76 G HA3 -0.467 3.531 3.960 0.062 0.000 0.265 76 G C -0.382 174.582 174.900 0.107 0.000 1.041 76 G CA 0.556 45.702 45.100 0.077 0.000 0.807 76 G HN 0.623 8.958 8.290 0.074 0.000 0.502 77 N N -5.100 113.698 118.700 0.164 0.000 2.701 77 N HA -0.576 4.404 4.740 0.399 0.000 0.252 77 N C -0.868 174.789 175.510 0.245 0.000 1.002 77 N CA 0.801 54.018 53.050 0.278 0.000 0.758 77 N CB -1.444 37.170 38.487 0.212 0.000 0.937 77 N HN -0.013 8.437 8.380 0.147 0.018 0.538 78 R N -1.763 118.841 120.500 0.173 0.000 2.594 78 R HA -0.066 4.227 4.340 -0.079 0.000 0.272 78 R C -0.034 176.106 176.300 -0.267 0.000 1.074 78 R CA -0.141 55.946 56.100 -0.022 0.000 1.105 78 R CB 1.024 31.329 30.300 0.009 0.000 1.008 78 R HN -0.767 7.619 8.270 0.211 0.010 0.472 79 L N -0.135 120.656 121.223 -0.719 0.000 2.667 79 L HA 0.158 3.201 4.340 -2.163 0.000 0.232 79 L C -1.245 174.135 176.870 -2.482 0.000 1.138 79 L CA -0.169 53.621 54.840 -1.749 0.000 0.921 79 L CB -0.016 41.362 42.059 -1.134 0.000 1.180 79 L HN 0.206 8.125 8.230 -0.518 0.000 0.487 80 T N -2.884 110.875 114.554 -1.325 0.000 2.909 80 T HA 0.555 4.596 4.350 -0.899 -0.231 0.299 80 T C -1.983 172.660 174.700 -0.096 0.000 1.073 80 T CA -1.962 59.694 62.100 -0.739 0.000 0.999 80 T CB 2.139 70.765 68.868 -0.403 0.000 1.098 80 T HN -0.819 6.879 8.240 -0.788 0.069 0.477 81 H N 3.710 122.797 119.070 0.027 0.000 2.930 81 H HA 0.324 4.913 4.556 0.054 0.000 0.371 81 H C -2.241 173.081 175.328 -0.009 0.000 1.169 81 H CA -0.813 55.294 56.048 0.098 0.000 1.157 81 H CB 3.990 33.906 29.762 0.257 0.000 1.789 81 H HN 0.338 8.718 8.280 0.167 0.000 0.547 82 Q N 3.238 122.744 119.800 -0.489 0.000 2.333 82 Q HA 0.857 5.233 4.340 -0.272 -0.199 0.267 82 Q C -0.602 175.144 176.000 -0.423 0.000 1.012 82 Q CA -1.181 54.402 55.803 -0.366 0.000 0.824 82 Q CB 2.340 30.923 28.738 -0.260 0.000 1.290 82 Q HN 0.281 8.040 8.270 -0.851 0.000 0.449 83 I N 4.645 125.039 120.570 -0.294 0.000 2.411 83 I HA 0.282 4.322 4.170 -0.215 0.000 0.284 83 I C -1.446 174.548 176.117 -0.205 0.000 1.012 83 I CA -0.950 60.206 61.300 -0.241 0.000 1.119 83 I CB 1.092 38.936 38.000 -0.260 0.000 1.261 83 I HN 0.626 8.666 8.210 -0.283 0.000 0.448 84 Q N 6.476 126.184 119.800 -0.153 0.000 2.286 84 Q HA 0.329 4.746 4.340 -0.130 -0.156 0.250 84 Q C -0.470 175.472 176.000 -0.097 0.000 1.021 84 Q CA -1.739 53.993 55.803 -0.119 0.000 0.930 84 Q CB 2.430 31.114 28.738 -0.091 0.000 1.266 84 Q HN 0.234 8.423 8.270 -0.135 0.000 0.491 85 E N -3.817 116.337 120.200 -0.076 0.000 2.340 85 E HA -0.436 3.888 4.350 -0.043 0.000 0.240 85 E C -1.048 175.510 176.600 -0.071 0.000 1.154 85 E CA 0.904 57.272 56.400 -0.052 0.000 0.717 85 E CB -1.960 27.727 29.700 -0.023 0.000 1.250 85 E HN 0.277 8.593 8.360 -0.074 0.000 0.386 86 L N -1.910 119.240 121.223 -0.120 0.000 2.347 86 L HA 0.243 4.482 4.340 -0.169 0.000 0.268 86 L C -0.337 176.442 176.870 -0.151 0.000 1.019 86 L CA -1.684 53.036 54.840 -0.200 0.000 0.806 86 L CB 1.635 43.487 42.059 -0.345 0.000 1.339 86 L HN -0.674 7.487 8.230 -0.116 0.000 0.463 87 T N 0.791 115.220 114.554 -0.208 0.000 2.907 87 T HA 0.168 4.512 4.350 -0.011 0.000 0.284 87 T C -0.879 173.790 174.700 -0.052 0.000 1.004 87 T CA -0.273 61.801 62.100 -0.043 0.000 1.063 87 T CB 0.519 69.480 68.868 0.154 0.000 0.992 87 T HN -0.120 7.853 8.240 -0.446 0.000 0.483 88 L N 3.189 124.414 121.223 0.004 0.000 2.400 88 L HA -0.006 4.334 4.340 -0.001 0.000 0.264 88 L C 0.324 177.217 176.870 0.038 0.000 1.061 88 L CA -0.736 54.110 54.840 0.011 0.000 0.799 88 L CB 1.280 43.341 42.059 0.003 0.000 1.240 88 L HN 0.031 8.270 8.230 0.016 0.000 0.461 89 D N -1.894 118.521 120.400 0.025 0.000 2.706 89 D HA -0.448 4.195 4.640 0.005 0.000 0.230 89 D C -1.450 174.876 176.300 0.044 0.000 1.184 89 D CA 1.692 55.704 54.000 0.021 0.000 0.628 89 D CB -0.875 39.932 40.800 0.012 0.000 1.019 89 D HN 0.443 8.821 8.370 0.014 0.000 0.415 90 T N -0.453 114.153 114.554 0.086 0.000 3.071 90 T HA 0.301 4.686 4.350 0.058 0.000 0.311 90 T C -2.537 172.256 174.700 0.155 0.000 1.042 90 T CA -2.393 59.785 62.100 0.130 0.000 1.028 90 T CB 2.465 71.487 68.868 0.257 0.000 1.068 90 T HN -0.333 7.957 8.240 0.088 0.003 0.451 91 P HA 0.058 4.400 4.420 -0.129 0.000 0.269 91 P C -1.881 175.167 177.300 -0.420 0.000 1.263 91 P CA -0.182 62.803 63.100 -0.192 0.000 0.813 91 P CB -0.468 31.084 31.700 -0.245 0.000 0.868 92 Y N 4.658 124.687 120.300 -0.451 0.000 2.352 92 Y HA 0.060 4.290 4.550 -0.533 0.000 0.339 92 Y C -1.036 174.363 175.900 -0.836 0.000 0.992 92 Y CA -0.719 57.023 58.100 -0.597 0.000 1.100 92 Y CB 2.979 41.177 38.460 -0.437 0.000 1.192 92 Y HN -0.515 7.792 8.280 0.046 0.000 0.458 93 Y N 1.301 121.383 120.300 -0.363 0.000 2.335 93 Y HA 0.390 5.152 4.550 0.002 -0.211 0.339 93 Y C -0.715 175.094 175.900 -0.151 0.000 0.987 93 Y CA -1.753 56.269 58.100 -0.129 0.000 1.140 93 Y CB 0.406 38.945 38.460 0.131 0.000 1.173 93 Y HN -0.022 8.047 8.280 -0.353 0.000 0.486 94 F N 1.931 122.182 119.950 0.502 0.000 2.507 94 F HA 0.932 5.999 4.527 0.580 -0.192 0.327 94 F C -0.260 175.768 175.800 0.380 0.000 1.068 94 F CA -2.032 56.241 58.000 0.455 0.000 0.965 94 F CB 3.789 42.960 39.000 0.285 0.000 1.192 94 F HN 0.256 8.819 8.300 0.438 0.000 0.476 95 K N -0.970 119.750 120.400 0.533 0.000 2.464 95 K HA 0.445 4.909 4.320 0.241 0.000 0.253 95 K C -1.653 175.073 176.600 0.210 0.000 0.933 95 K CA -0.641 55.829 56.287 0.305 0.000 0.801 95 K CB 4.511 37.122 32.500 0.185 0.000 1.271 95 K HN 0.622 9.248 8.250 0.626 0.000 0.430 96 I N 1.989 122.594 120.570 0.058 0.000 2.569 96 I HA 0.454 4.604 4.170 -0.235 -0.121 0.296 96 I C -1.806 174.250 176.117 -0.102 0.000 1.028 96 I CA -1.118 60.083 61.300 -0.165 0.000 1.082 96 I CB 3.265 41.044 38.000 -0.368 0.000 1.264 96 I HN -0.155 8.097 8.210 0.070 0.000 0.429 97 Q N 4.391 124.113 119.800 -0.130 0.000 2.605 97 Q HA 0.489 4.824 4.340 -0.008 0.000 0.296 97 Q C -2.384 173.614 176.000 -0.003 0.000 1.056 97 Q CA -1.922 53.870 55.803 -0.019 0.000 0.778 97 Q CB 4.624 33.414 28.738 0.085 0.000 1.497 97 Q HN 0.131 8.250 8.270 -0.251 0.000 0.443 98 A N -0.707 122.104 122.820 -0.014 0.000 2.343 98 A HA 0.448 4.573 4.320 -0.325 0.000 0.308 98 A C -2.138 175.335 177.584 -0.184 0.000 1.092 98 A CA -1.198 50.749 52.037 -0.149 0.000 0.751 98 A CB 2.630 21.607 19.000 -0.038 0.000 1.203 98 A HN 0.469 8.615 8.150 -0.007 0.000 0.452 99 R N 3.944 124.271 120.500 -0.288 0.000 2.670 99 R HA 0.908 5.323 4.340 -0.113 -0.143 0.289 99 R C -1.984 174.205 176.300 -0.185 0.000 0.965 99 R CA -1.616 54.381 56.100 -0.172 0.000 0.899 99 R CB 3.853 34.085 30.300 -0.113 0.000 1.173 99 R HN -0.190 7.789 8.270 -0.484 0.000 0.456 100 N N 4.128 122.765 118.700 -0.105 0.000 2.966 100 N HA 0.432 5.114 4.740 -0.097 0.000 0.314 100 N C -0.247 175.237 175.510 -0.042 0.000 1.397 100 N CA -2.075 50.928 53.050 -0.078 0.000 0.776 100 N CB 1.699 40.153 38.487 -0.055 0.000 1.576 100 N HN 0.605 8.844 8.380 -0.077 0.094 0.592 101 S N -0.580 115.104 115.700 -0.025 0.000 2.399 101 S HA -0.315 4.148 4.470 -0.011 0.000 0.235 101 S C 1.216 175.812 174.600 -0.007 0.000 1.063 101 S CA 3.297 61.490 58.200 -0.011 0.000 1.070 101 S CB -0.147 63.052 63.200 -0.002 0.000 0.904 101 S HN 0.384 8.679 8.310 -0.025 0.000 0.456 102 K N -0.465 119.933 120.400 -0.005 0.000 1.965 102 K HA -0.056 4.268 4.320 0.006 0.000 0.214 102 K C 0.501 177.097 176.600 -0.007 0.000 1.042 102 K CA 1.088 57.376 56.287 0.001 0.000 0.950 102 K CB 0.555 33.059 32.500 0.007 0.000 0.733 102 K HN 0.110 8.436 8.250 -0.006 -0.080 0.441 103 G N -4.324 104.466 108.800 -0.015 0.000 2.604 103 G HA2 0.210 4.160 3.960 -0.017 0.000 0.242 103 G HA3 0.210 4.163 3.960 -0.012 0.000 0.242 103 G C -2.812 172.070 174.900 -0.029 0.000 1.208 103 G CA 0.204 45.293 45.100 -0.018 0.000 0.912 103 G HN -0.280 8.272 8.290 -0.018 -0.273 0.502 104 M N -1.718 117.870 119.600 -0.019 0.000 2.753 104 M HA 0.623 5.215 4.480 -0.042 -0.137 0.299 104 M C 0.047 176.336 176.300 -0.019 0.000 1.219 104 M CA -1.340 53.947 55.300 -0.021 0.000 0.900 104 M CB 2.384 34.989 32.600 0.009 0.000 1.628 104 M HN -0.011 8.273 8.290 -0.010 0.000 0.502 105 G N -1.258 107.531 108.800 -0.019 0.000 3.209 105 G HA2 0.579 4.525 3.960 -0.024 0.000 0.236 105 G HA3 0.579 4.796 3.960 -0.019 -0.269 0.236 105 G C -2.916 171.965 174.900 -0.031 0.000 1.329 105 G CA -1.854 43.233 45.100 -0.022 0.000 1.015 105 G HN -0.269 8.011 8.290 -0.017 0.000 0.571 106 P HA 0.069 4.439 4.420 -0.083 0.000 0.271 106 P C -0.742 176.521 177.300 -0.061 0.000 1.216 106 P CA -0.243 62.821 63.100 -0.060 0.000 0.776 106 P CB 0.864 32.535 31.700 -0.049 0.000 0.881 107 M N 1.526 121.060 119.600 -0.110 0.000 2.274 107 M HA -0.072 4.377 4.480 -0.051 0.000 0.344 107 M C 0.953 177.204 176.300 -0.082 0.000 1.161 107 M CA 0.033 55.267 55.300 -0.110 0.000 1.126 107 M CB 1.384 33.837 32.600 -0.245 0.000 1.522 107 M HN -0.133 8.067 8.290 -0.150 0.000 0.461 108 S N 2.296 117.975 115.700 -0.036 0.000 2.624 108 S HA 0.031 4.495 4.470 -0.011 0.000 0.263 108 S C -0.405 174.186 174.600 -0.015 0.000 1.287 108 S CA -0.630 57.565 58.200 -0.008 0.000 0.990 108 S CB 0.952 64.171 63.200 0.032 0.000 0.950 108 S HN -0.042 8.257 8.310 -0.018 0.000 0.561 109 E N 0.889 121.096 120.200 0.011 0.000 2.437 109 E HA -0.179 4.160 4.350 -0.019 0.000 0.263 109 E C -0.887 175.753 176.600 0.066 0.000 1.030 109 E CA 0.589 57.001 56.400 0.019 0.000 0.934 109 E CB 0.185 29.909 29.700 0.040 0.000 0.943 109 E HN 0.028 8.402 8.360 0.022 0.000 0.444 110 A N 2.850 125.711 122.820 0.068 0.000 2.505 110 A HA -0.148 4.289 4.320 0.196 0.000 0.271 110 A C -0.115 177.631 177.584 0.270 0.000 1.112 110 A CA 0.316 52.460 52.037 0.179 0.000 0.781 110 A CB 0.211 19.306 19.000 0.157 0.000 1.059 110 A HN 0.119 8.281 8.150 0.020 0.000 0.508 111 V N 5.989 126.100 119.914 0.328 0.000 2.372 111 V HA -0.111 4.174 4.120 0.275 0.000 0.261 111 V C -0.971 175.360 176.094 0.396 0.000 1.055 111 V CA -0.775 61.730 62.300 0.340 0.000 0.930 111 V CB -0.391 31.642 31.823 0.349 0.000 1.031 111 V HN 0.107 8.505 8.190 0.347 0.000 0.479 112 Q N 8.662 128.659 119.800 0.327 0.000 2.323 112 Q HA 0.017 4.412 4.340 0.092 0.000 0.257 112 Q C -1.147 174.998 176.000 0.243 0.000 1.022 112 Q CA 0.015 55.946 55.803 0.213 0.000 0.919 112 Q CB 0.234 29.083 28.738 0.185 0.000 1.220 112 Q HN 0.366 8.809 8.270 0.289 0.000 0.427 113 F N 8.946 128.962 119.950 0.109 0.000 2.500 113 F HA 0.258 4.855 4.527 0.116 0.000 0.349 113 F C -2.104 173.762 175.800 0.110 0.000 1.127 113 F CA -1.300 56.797 58.000 0.161 0.000 0.998 113 F CB 2.729 41.910 39.000 0.303 0.000 1.237 113 F HN 0.180 8.643 8.300 0.271 0.000 0.439 114 R N 9.908 130.181 120.500 -0.377 0.000 2.351 114 R HA -0.046 4.241 4.340 -0.088 0.000 0.318 114 R C 0.093 176.190 176.300 -0.337 0.000 1.055 114 R CA -0.111 55.830 56.100 -0.265 0.000 0.968 114 R CB 0.111 30.273 30.300 -0.230 0.000 0.974 114 R HN 0.461 8.469 8.270 -0.436 0.000 0.439 115 T N 6.566 121.126 114.554 0.010 0.000 2.937 115 T HA 0.006 4.560 4.350 0.340 0.000 0.316 115 T C -0.582 174.119 174.700 0.001 0.000 1.079 115 T CA -0.607 61.560 62.100 0.112 0.000 1.131 115 T CB -0.067 68.853 68.868 0.087 0.000 1.000 115 T HN -0.308 7.985 8.240 0.088 0.000 0.549 116 P HA 0.022 4.424 4.420 -0.029 0.000 0.306 116 P C -1.282 176.019 177.300 0.002 0.000 1.301 116 P CA -0.192 62.914 63.100 0.011 0.000 0.744 116 P CB 0.760 32.489 31.700 0.049 0.000 1.400 117 K N -4.141 116.258 120.400 -0.001 0.000 2.502 117 K HA 0.141 4.460 4.320 -0.002 0.000 0.257 117 K C -0.971 175.627 176.600 -0.003 0.000 0.938 117 K CA -1.440 54.844 56.287 -0.004 0.000 0.819 117 K CB 3.099 35.594 32.500 -0.008 0.000 1.333 117 K HN -0.046 8.204 8.250 -0.000 0.000 0.434 118 A N 3.104 125.921 122.820 -0.004 0.000 2.484 118 A HA -0.016 4.302 4.320 -0.005 0.000 0.268 118 A C -0.013 177.568 177.584 -0.005 0.000 1.114 118 A CA 0.412 52.446 52.037 -0.005 0.000 0.780 118 A CB 0.113 19.110 19.000 -0.005 0.000 1.061 118 A HN 0.279 8.427 8.150 -0.004 0.000 0.505 119 S N 4.497 120.194 115.700 -0.005 0.000 2.505 119 S HA 0.091 4.558 4.470 -0.005 0.000 0.280 119 S C -0.368 174.229 174.600 -0.005 0.000 1.197 119 S CA -0.415 57.782 58.200 -0.005 0.000 1.138 119 S CB -0.253 62.945 63.200 -0.004 0.000 1.010 119 S HN 0.280 8.587 8.310 -0.004 0.000 0.480 120 G N 6.305 115.102 108.800 -0.005 0.000 2.712 120 G HA2 -0.059 3.898 3.960 -0.004 0.000 0.686 120 G HA3 -0.059 3.898 3.960 -0.005 0.000 0.686 120 G C -1.903 172.994 174.900 -0.005 0.000 1.181 120 G CA -0.706 44.391 45.100 -0.005 0.000 0.762 120 G HN -0.453 7.834 8.290 -0.004 0.000 0.641 121 P HA -0.025 4.392 4.420 -0.005 0.000 0.230 121 P C -0.185 177.112 177.300 -0.006 0.000 1.158 121 P CA 0.324 63.421 63.100 -0.005 0.000 0.769 121 P CB 0.655 32.352 31.700 -0.004 0.000 0.807 122 S N -0.120 115.576 115.700 -0.006 0.000 2.562 122 S HA 0.074 4.540 4.470 -0.007 0.000 0.275 122 S C -0.944 173.651 174.600 -0.008 0.000 1.281 122 S CA 0.225 58.421 58.200 -0.007 0.000 1.045 122 S CB 0.897 64.093 63.200 -0.006 0.000 0.962 122 S HN -0.536 7.705 8.310 -0.006 0.066 0.503 123 S N 3.411 119.106 115.700 -0.009 0.000 2.583 123 S HA 0.083 4.546 4.470 -0.011 0.000 0.294 123 S C -1.650 172.942 174.600 -0.013 0.000 1.121 123 S CA 0.485 58.678 58.200 -0.011 0.000 0.910 123 S CB 0.204 63.397 63.200 -0.012 0.000 1.102 123 S HN -0.051 8.253 8.310 -0.009 0.000 0.451 124 G N 0.000 108.791 108.800 -0.014 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 124 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 124 G HN 0.000 8.281 8.290 -0.014 0.000 0.925