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 1vee_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSAK NAYTKLGTDD NAQLLDIRAT ADFRQVGSPN IKGLGKKAVS DATA SEQUENCE TVYNGEDKPG FLKKLSLKFK DPENTTLYIL DKFDGNSELV AELVALNGFK DATA SEQUENCE SAYAIKDGAE GPRGWLNSSL PWIEPKKTSG 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 1.524 117.217 115.700 -0.010 0.000 2.549 2 S HA 0.079 4.540 4.470 -0.014 0.000 0.286 2 S C 0.222 174.808 174.600 -0.023 0.000 1.314 2 S CA 0.729 58.920 58.200 -0.015 0.000 1.062 2 S CB 0.386 63.580 63.200 -0.011 0.000 0.865 2 S HN 0.035 8.340 8.310 -0.008 0.000 0.498 3 S N 4.757 120.438 115.700 -0.031 0.000 3.597 3 S HA 0.107 4.553 4.470 -0.039 0.000 0.206 3 S C 0.246 174.807 174.600 -0.063 0.000 0.948 3 S CA 0.285 58.461 58.200 -0.041 0.000 0.863 3 S CB 0.877 64.058 63.200 -0.033 0.000 1.015 3 S HN 0.360 8.652 8.310 -0.030 0.000 0.616 4 G N 3.310 112.070 108.800 -0.066 0.000 2.335 4 G HA2 0.017 3.908 3.960 -0.114 0.000 0.268 4 G HA3 0.017 3.928 3.960 -0.081 0.000 0.268 4 G C -0.946 173.884 174.900 -0.117 0.000 1.228 4 G CA -0.379 44.664 45.100 -0.095 0.000 0.968 4 G HN 0.007 8.267 8.290 -0.051 0.000 0.459 5 S N 5.340 120.917 115.700 -0.204 0.000 2.555 5 S HA -0.116 4.241 4.470 -0.188 0.000 0.293 5 S C -0.852 173.623 174.600 -0.207 0.000 1.248 5 S CA 1.444 59.467 58.200 -0.296 0.000 1.096 5 S CB 0.010 62.833 63.200 -0.628 0.000 0.881 5 S HN 0.328 8.500 8.310 -0.229 0.000 0.498 6 S N 4.308 119.995 115.700 -0.021 0.000 2.705 6 S HA 0.700 5.378 4.470 0.176 -0.102 0.280 6 S C -1.030 173.669 174.600 0.165 0.000 1.174 6 S CA -1.442 56.819 58.200 0.102 0.000 0.823 6 S CB 3.683 66.911 63.200 0.047 0.000 1.162 6 S HN -0.189 8.114 8.310 -0.010 0.000 0.487 7 G N -0.249 108.646 108.800 0.158 0.000 2.667 7 G HA2 -0.046 3.969 3.960 0.091 0.000 0.081 7 G HA3 -0.046 4.000 3.960 0.143 0.000 0.081 7 G C -2.415 172.542 174.900 0.096 0.000 1.105 7 G CA 0.961 46.135 45.100 0.123 0.000 1.326 7 G HN -0.254 8.127 8.290 0.152 0.000 0.603 8 S N 0.755 116.505 115.700 0.083 0.000 2.536 8 S HA 0.302 4.803 4.470 0.051 0.000 0.298 8 S C 0.042 174.670 174.600 0.047 0.000 1.083 8 S CA -1.004 57.226 58.200 0.049 0.000 0.995 8 S CB 2.894 66.104 63.200 0.016 0.000 1.058 8 S HN -0.134 8.229 8.310 0.087 0.000 0.488 9 A N 4.505 127.339 122.820 0.022 0.000 1.908 9 A HA -0.421 3.955 4.320 0.094 0.000 0.218 9 A C 1.210 178.711 177.584 -0.139 0.000 1.181 9 A CA 3.913 55.938 52.037 -0.021 0.000 0.627 9 A CB -0.192 18.765 19.000 -0.070 0.000 0.818 9 A HN 0.935 9.098 8.150 0.022 0.000 0.445 10 K N -2.840 117.476 120.400 -0.141 0.000 2.063 10 K HA -0.410 3.791 4.320 -0.199 0.000 0.208 10 K C 2.216 178.776 176.600 -0.066 0.000 1.048 10 K CA 3.460 59.668 56.287 -0.132 0.000 0.928 10 K CB -0.478 31.961 32.500 -0.102 0.000 0.713 10 K HN 0.319 8.500 8.250 -0.114 0.000 0.442 11 N N -0.763 117.912 118.700 -0.042 0.000 2.120 11 N HA -0.300 4.411 4.740 -0.049 0.000 0.188 11 N C 1.470 176.937 175.510 -0.072 0.000 1.024 11 N CA 3.185 56.209 53.050 -0.044 0.000 0.852 11 N CB -0.201 38.274 38.487 -0.020 0.000 1.003 11 N HN -0.499 7.777 8.380 -0.030 0.087 0.424 12 A N -0.008 122.800 122.820 -0.020 0.000 1.877 12 A HA -0.297 3.994 4.320 -0.047 0.000 0.216 12 A C 1.745 179.226 177.584 -0.172 0.000 1.186 12 A CA 2.986 55.009 52.037 -0.022 0.000 0.620 12 A CB -0.934 18.235 19.000 0.282 0.000 0.822 12 A HN -0.537 7.541 8.150 0.017 0.082 0.443 13 Y N -0.914 119.239 120.300 -0.244 0.000 2.181 13 Y HA -0.435 4.036 4.550 -0.132 0.000 0.288 13 Y C 2.002 177.792 175.900 -0.184 0.000 1.146 13 Y CA 3.768 61.731 58.100 -0.229 0.000 1.164 13 Y CB 0.111 38.357 38.460 -0.357 0.000 0.982 13 Y HN 0.011 8.264 8.280 -0.044 0.000 0.515 14 T N 0.622 115.114 114.554 -0.103 0.000 2.674 14 T HA -0.437 3.830 4.350 -0.138 0.000 0.265 14 T C 2.481 177.064 174.700 -0.195 0.000 1.039 14 T CA 4.548 66.568 62.100 -0.132 0.000 1.150 14 T CB -0.232 68.596 68.868 -0.067 0.000 0.864 14 T HN -0.078 8.142 8.240 -0.034 0.000 0.427 15 K N 2.040 122.315 120.400 -0.209 0.000 2.063 15 K HA -0.279 3.960 4.320 -0.135 0.000 0.208 15 K C 2.186 178.615 176.600 -0.285 0.000 1.048 15 K CA 2.454 58.616 56.287 -0.208 0.000 0.928 15 K CB -0.621 31.771 32.500 -0.179 0.000 0.713 15 K HN 0.175 8.202 8.250 -0.190 0.109 0.442 16 L N -3.229 117.713 121.223 -0.470 0.000 2.261 16 L HA -0.208 3.888 4.340 -0.406 0.000 0.216 16 L C 1.783 178.470 176.870 -0.304 0.000 1.114 16 L CA 2.557 57.135 54.840 -0.436 0.000 0.777 16 L CB -0.403 41.379 42.059 -0.462 0.000 0.910 16 L HN 0.603 8.402 8.230 -0.539 0.107 0.440 17 G N -5.419 103.192 108.800 -0.315 0.000 2.939 17 G HA2 0.016 3.832 3.960 -0.240 0.000 0.210 17 G HA3 0.016 3.806 3.960 -0.284 0.000 0.210 17 G C 0.226 175.039 174.900 -0.145 0.000 1.160 17 G CA 0.771 45.721 45.100 -0.250 0.000 0.770 17 G HN -0.220 7.686 8.290 -0.332 0.185 0.543 18 T N -0.406 114.075 114.554 -0.121 0.000 2.958 18 T HA 0.095 4.410 4.350 -0.059 0.000 0.256 18 T C -1.222 173.452 174.700 -0.042 0.000 0.983 18 T CA 0.412 62.470 62.100 -0.069 0.000 0.924 18 T CB 1.543 70.376 68.868 -0.058 0.000 1.136 18 T HN -0.380 7.598 8.240 -0.149 0.172 0.506 19 D N 3.031 123.403 120.400 -0.046 0.000 2.428 19 D HA 0.098 4.748 4.640 0.016 0.000 0.221 19 D C 0.049 176.349 176.300 -0.001 0.000 1.123 19 D CA -1.245 52.757 54.000 0.002 0.000 0.869 19 D CB 0.202 41.034 40.800 0.054 0.000 1.032 19 D HN 0.034 8.257 8.370 -0.090 0.094 0.506 20 D N 5.392 125.796 120.400 0.007 0.000 2.263 20 D HA -0.236 4.404 4.640 -0.002 0.000 0.208 20 D C 0.367 176.687 176.300 0.033 0.000 0.971 20 D CA 2.693 56.700 54.000 0.011 0.000 0.867 20 D CB 0.209 41.016 40.800 0.012 0.000 0.929 20 D HN 0.155 8.532 8.370 0.011 0.000 0.492 21 N N -2.627 116.103 118.700 0.050 0.000 2.336 21 N HA -0.025 4.755 4.740 0.067 0.000 0.189 21 N C -1.248 174.318 175.510 0.092 0.000 1.113 21 N CA 0.470 53.560 53.050 0.067 0.000 0.858 21 N CB 0.997 39.521 38.487 0.061 0.000 0.970 21 N HN -0.384 8.258 8.380 0.049 -0.233 0.471 22 A N -0.169 122.714 122.820 0.105 0.000 2.340 22 A HA 0.165 4.800 4.320 0.271 -0.153 0.268 22 A C -0.890 176.770 177.584 0.126 0.000 1.100 22 A CA -0.054 52.089 52.037 0.176 0.000 0.803 22 A CB 0.987 20.054 19.000 0.112 0.000 1.043 22 A HN -0.651 7.354 8.150 0.068 0.186 0.488 23 Q N -1.723 118.196 119.800 0.199 0.000 2.418 23 Q HA 0.389 4.814 4.340 0.140 0.000 0.282 23 Q C -2.199 173.950 176.000 0.249 0.000 1.044 23 Q CA -1.539 54.379 55.803 0.192 0.000 0.813 23 Q CB 5.063 33.954 28.738 0.254 0.000 1.428 23 Q HN 0.506 8.971 8.270 0.326 0.000 0.402 24 L N 2.295 123.637 121.223 0.198 0.000 2.307 24 L HA 0.547 5.192 4.340 0.277 -0.139 0.284 24 L C -2.260 174.714 176.870 0.174 0.000 1.023 24 L CA -1.255 53.697 54.840 0.186 0.000 0.810 24 L CB 2.024 44.127 42.059 0.073 0.000 1.231 24 L HN 0.577 8.903 8.230 0.161 0.000 0.423 25 L N 7.255 128.585 121.223 0.179 0.000 2.342 25 L HA 0.538 5.156 4.340 0.190 -0.164 0.276 25 L C -2.604 174.366 176.870 0.166 0.000 0.997 25 L CA -1.325 53.625 54.840 0.182 0.000 0.838 25 L CB 3.437 45.604 42.059 0.180 0.000 1.224 25 L HN 0.862 9.208 8.230 0.194 0.000 0.416 26 D N 7.210 127.715 120.400 0.175 0.000 2.374 26 D HA 0.200 5.035 4.640 0.106 -0.131 0.240 26 D C 1.059 177.535 176.300 0.293 0.000 1.229 26 D CA 0.876 54.988 54.000 0.186 0.000 0.895 26 D CB 0.462 41.399 40.800 0.229 0.000 1.046 26 D HN 0.691 9.172 8.370 0.184 0.000 0.498 27 I N -2.071 118.645 120.570 0.243 0.000 3.793 27 I HA 0.468 5.132 4.170 0.384 -0.265 0.315 27 I C 0.054 176.316 176.117 0.241 0.000 1.275 27 I CA -0.429 61.040 61.300 0.282 0.000 1.214 27 I CB 0.190 38.317 38.000 0.212 0.000 1.018 27 I HN 0.363 8.677 8.210 0.173 0.000 0.439 28 R N 0.474 121.106 120.500 0.220 0.000 2.905 28 R HA -0.048 4.547 4.340 0.106 -0.191 0.273 28 R C -0.106 176.380 176.300 0.310 0.000 1.033 28 R CA 0.478 56.686 56.100 0.180 0.000 1.182 28 R CB 0.413 30.722 30.300 0.015 0.000 1.097 28 R HN -0.867 7.433 8.270 0.192 0.085 0.504 29 A N 0.022 122.975 122.820 0.221 0.000 2.354 29 A HA 0.221 4.644 4.320 0.172 0.000 0.269 29 A C 0.823 178.605 177.584 0.330 0.000 1.109 29 A CA -0.555 51.604 52.037 0.204 0.000 0.800 29 A CB 0.849 19.916 19.000 0.113 0.000 1.045 29 A HN -0.024 8.482 8.150 0.134 -0.275 0.489 30 T N 3.995 118.672 114.554 0.207 0.000 2.760 30 T HA -0.481 3.877 4.350 0.013 0.000 0.269 30 T C 1.510 176.339 174.700 0.215 0.000 1.047 30 T CA 4.894 67.065 62.100 0.118 0.000 1.139 30 T CB -0.173 68.661 68.868 -0.057 0.000 0.855 30 T HN 0.532 8.841 8.240 0.115 0.000 0.471 31 A N -0.365 122.547 122.820 0.152 0.000 1.933 31 A HA -0.193 4.185 4.320 0.097 0.000 0.218 31 A C 1.914 179.582 177.584 0.140 0.000 1.175 31 A CA 2.557 54.664 52.037 0.116 0.000 0.628 31 A CB -0.957 18.086 19.000 0.071 0.000 0.814 31 A HN -0.011 8.193 8.150 0.123 0.020 0.444 32 D N -0.658 119.838 120.400 0.161 0.000 2.144 32 D HA -0.237 4.423 4.640 0.034 0.000 0.199 32 D C 2.260 178.629 176.300 0.115 0.000 0.984 32 D CA 3.349 57.396 54.000 0.079 0.000 0.834 32 D CB -0.375 40.418 40.800 -0.012 0.000 0.955 32 D HN -0.066 8.296 8.370 0.193 0.124 0.465 33 F N -2.603 117.377 119.950 0.050 0.000 2.307 33 F HA -0.118 4.718 4.527 0.076 -0.263 0.301 33 F C 2.129 177.953 175.800 0.040 0.000 1.076 33 F CA 2.901 60.929 58.000 0.047 0.000 1.383 33 F CB -0.480 38.527 39.000 0.012 0.000 1.055 33 F HN -0.796 7.813 8.300 0.658 0.086 0.526 34 R N -4.712 115.914 120.500 0.210 0.000 2.237 34 R HA -0.035 4.377 4.340 0.121 0.000 0.195 34 R C 0.700 177.056 176.300 0.094 0.000 0.956 34 R CA 1.055 57.231 56.100 0.127 0.000 1.029 34 R CB 0.147 30.504 30.300 0.095 0.000 0.972 34 R HN -0.586 7.645 8.270 0.214 0.167 0.493 35 Q N -1.570 118.283 119.800 0.088 0.000 2.103 35 Q HA -0.083 4.289 4.340 0.052 0.000 0.193 35 Q C 1.192 177.233 176.000 0.069 0.000 0.986 35 Q CA 1.995 57.833 55.803 0.059 0.000 0.834 35 Q CB 0.851 29.608 28.738 0.032 0.000 0.915 35 Q HN -0.573 7.654 8.270 0.104 0.105 0.483 36 V N -3.089 116.866 119.914 0.068 0.000 2.591 36 V HA -0.211 3.940 4.120 0.052 0.000 0.249 36 V C 0.152 176.462 176.094 0.361 0.000 1.053 36 V CA 1.067 63.428 62.300 0.103 0.000 1.068 36 V CB 1.309 33.106 31.823 -0.042 0.000 0.689 36 V HN -0.355 7.863 8.190 0.047 0.000 0.462 37 G N -2.354 106.604 108.800 0.263 0.000 2.516 37 G HA2 -0.297 3.866 3.960 0.110 0.000 0.220 37 G HA3 -0.297 3.953 3.960 0.215 -0.160 0.220 37 G C -2.298 172.559 174.900 -0.071 0.000 1.165 37 G CA -0.434 44.769 45.100 0.171 0.000 1.013 37 G HN -0.582 7.805 8.290 0.162 0.000 0.590 38 S N -0.856 114.480 115.700 -0.607 0.000 2.607 38 S HA 0.584 4.403 4.470 -1.085 0.000 0.273 38 S C -2.437 170.890 174.600 -2.121 0.000 1.148 38 S CA -2.097 55.446 58.200 -1.095 0.000 0.833 38 S CB 1.581 64.514 63.200 -0.445 0.000 1.130 38 S HN 0.078 7.855 8.310 -0.707 0.109 0.470 39 P HA 0.043 3.440 4.420 -1.704 0.000 0.272 39 P C -1.512 175.378 177.300 -0.683 0.000 1.240 39 P CA -0.342 61.897 63.100 -1.435 0.000 0.791 39 P CB 0.588 31.680 31.700 -1.012 0.000 0.978 40 N N -0.399 118.114 118.700 -0.311 0.000 2.682 40 N HA 0.180 4.860 4.740 -0.099 0.000 0.252 40 N C -0.082 175.525 175.510 0.161 0.000 1.081 40 N CA -0.859 52.158 53.050 -0.056 0.000 0.844 40 N CB 0.969 39.468 38.487 0.020 0.000 1.167 40 N HN -0.054 8.209 8.380 -0.195 0.000 0.523 41 I N -3.447 117.203 120.570 0.133 0.000 4.323 41 I HA 0.326 4.814 4.170 0.530 0.000 0.328 41 I C 0.673 176.874 176.117 0.141 0.000 1.310 41 I CA 0.127 61.584 61.300 0.261 0.000 1.186 41 I CB 1.292 39.409 38.000 0.195 0.000 1.130 41 I HN 0.117 8.339 8.210 0.019 0.000 0.411 42 K N 3.252 123.696 120.400 0.074 0.000 2.242 42 K HA -0.369 4.102 4.320 0.028 -0.134 0.206 42 K C 2.483 179.113 176.600 0.050 0.000 1.045 42 K CA 2.794 59.107 56.287 0.043 0.000 0.930 42 K CB -0.917 31.597 32.500 0.023 0.000 0.726 42 K HN 0.179 8.460 8.250 0.051 0.000 0.462 43 G N -2.388 106.465 108.800 0.089 0.000 2.485 43 G HA2 -0.228 3.770 3.960 0.062 0.000 0.221 43 G HA3 -0.228 3.811 3.960 0.131 0.000 0.221 43 G C 0.368 175.294 174.900 0.042 0.000 1.115 43 G CA 1.561 46.712 45.100 0.085 0.000 0.751 43 G HN -0.029 8.302 8.290 0.132 0.038 0.567 44 L N -0.013 121.213 121.223 0.005 0.000 2.051 44 L HA -0.012 4.291 4.340 -0.063 0.000 0.202 44 L C 1.009 177.859 176.870 -0.034 0.000 1.097 44 L CA 1.197 55.998 54.840 -0.065 0.000 0.762 44 L CB 0.603 42.554 42.059 -0.180 0.000 0.913 44 L HN -0.208 7.898 8.230 0.029 0.142 0.447 45 G N -5.958 102.828 108.800 -0.023 0.000 3.977 45 G HA2 -0.125 3.835 3.960 0.001 0.000 0.224 45 G HA3 -0.125 3.828 3.960 -0.011 0.000 0.224 45 G C -1.340 173.561 174.900 0.002 0.000 0.978 45 G CA -0.177 44.918 45.100 -0.008 0.000 1.222 45 G HN -0.023 8.251 8.290 -0.028 0.000 0.696 46 K N -0.554 119.851 120.400 0.007 0.000 2.349 46 K HA 0.321 4.663 4.320 0.036 0.000 0.243 46 K C -1.604 175.013 176.600 0.029 0.000 1.058 46 K CA -1.905 54.398 56.287 0.027 0.000 0.871 46 K CB 2.946 35.464 32.500 0.029 0.000 1.337 46 K HN -0.600 7.653 8.250 0.005 0.000 0.469 47 K N -1.643 118.783 120.400 0.044 0.000 2.443 47 K HA 0.308 4.631 4.320 0.005 0.000 0.252 47 K C -1.169 175.454 176.600 0.038 0.000 0.933 47 K CA -0.750 55.551 56.287 0.024 0.000 0.792 47 K CB 2.364 34.870 32.500 0.010 0.000 1.185 47 K HN -0.287 8.216 8.250 0.072 -0.209 0.425 48 A N 3.864 126.687 122.820 0.004 0.000 2.327 48 A HA 0.248 4.773 4.320 0.051 -0.174 0.255 48 A C -0.464 177.142 177.584 0.036 0.000 1.099 48 A CA -0.231 51.816 52.037 0.016 0.000 0.801 48 A CB 1.106 20.072 19.000 -0.056 0.000 1.062 48 A HN 0.164 8.299 8.150 -0.026 0.000 0.496 49 V N -1.071 118.887 119.914 0.074 0.000 2.638 49 V HA 0.311 4.430 4.120 -0.002 0.000 0.306 49 V C -1.491 174.670 176.094 0.111 0.000 1.052 49 V CA -1.711 60.621 62.300 0.053 0.000 0.885 49 V CB 3.794 35.652 31.823 0.057 0.000 0.999 49 V HN -0.156 8.094 8.190 0.100 0.000 0.424 50 S N 6.343 122.094 115.700 0.084 0.000 2.530 50 S HA 0.701 5.526 4.470 0.324 -0.161 0.322 50 S C -0.758 173.883 174.600 0.069 0.000 1.085 50 S CA -1.501 56.785 58.200 0.144 0.000 1.096 50 S CB 1.662 64.844 63.200 -0.031 0.000 0.988 50 S HN 0.239 8.555 8.310 0.010 0.000 0.466 51 T N 5.671 120.337 114.554 0.188 0.000 3.186 51 T HA 0.305 4.727 4.350 0.119 0.000 0.320 51 T C -1.646 173.293 174.700 0.397 0.000 0.955 51 T CA -0.839 61.395 62.100 0.224 0.000 1.030 51 T CB 2.177 71.119 68.868 0.124 0.000 1.013 51 T HN 0.598 9.014 8.240 0.292 0.000 0.454 52 V N 8.013 128.082 119.914 0.258 0.000 2.425 52 V HA -0.172 4.387 4.120 0.247 -0.291 0.276 52 V C -0.484 175.716 176.094 0.178 0.000 1.017 52 V CA 0.678 63.105 62.300 0.213 0.000 1.062 52 V CB -1.137 30.750 31.823 0.106 0.000 0.997 52 V HN 0.480 8.761 8.190 0.153 0.000 0.476 53 Y N 10.106 130.369 120.300 -0.062 0.000 2.379 53 Y HA -0.275 3.753 4.550 -0.869 0.000 0.337 53 Y C -1.518 174.232 175.900 -0.249 0.000 1.238 53 Y CA 1.601 59.401 58.100 -0.499 0.000 1.405 53 Y CB 1.783 39.832 38.460 -0.686 0.000 1.310 53 Y HN -0.396 8.020 8.280 0.226 0.000 0.569 54 N N 4.085 121.924 118.700 -1.435 0.000 2.635 54 N HA -0.017 4.331 4.740 -0.652 0.000 0.260 54 N C 0.330 175.194 175.510 -1.077 0.000 1.078 54 N CA -0.417 52.092 53.050 -0.901 0.000 1.012 54 N CB 1.699 39.951 38.487 -0.391 0.000 1.677 54 N HN -0.021 7.016 8.380 -2.239 0.000 0.514 55 G N 2.733 111.158 108.800 -0.626 0.000 2.450 55 G HA2 -0.262 3.558 3.960 -0.233 0.000 0.220 55 G HA3 -0.262 3.628 3.960 -0.116 0.000 0.220 55 G C 1.222 176.005 174.900 -0.195 0.000 1.130 55 G CA 1.824 46.752 45.100 -0.287 0.000 0.760 55 G HN 0.520 8.565 8.290 -0.408 0.000 0.557 56 E N -0.219 119.872 120.200 -0.181 0.000 2.268 56 E HA -0.159 4.151 4.350 -0.067 0.000 0.195 56 E C 0.972 177.514 176.600 -0.096 0.000 0.995 56 E CA 1.755 58.092 56.400 -0.105 0.000 0.836 56 E CB -0.204 29.445 29.700 -0.084 0.000 0.763 56 E HN -0.502 8.013 8.360 -0.207 -0.279 0.491 57 D N -2.482 117.823 120.400 -0.158 0.000 2.424 57 D HA 0.214 4.841 4.640 -0.023 0.000 0.220 57 D C -0.001 176.291 176.300 -0.013 0.000 1.150 57 D CA -1.257 52.696 54.000 -0.080 0.000 0.831 57 D CB 0.761 41.511 40.800 -0.084 0.000 0.981 57 D HN -0.530 7.524 8.370 -0.275 0.151 0.500 58 K N 0.824 121.206 120.400 -0.030 0.000 2.049 58 K HA -0.393 4.054 4.320 0.211 0.000 0.219 58 K C -0.522 176.224 176.600 0.243 0.000 1.056 58 K CA 6.339 62.712 56.287 0.144 0.000 0.946 58 K CB -2.291 30.294 32.500 0.143 0.000 0.723 58 K HN -0.586 7.549 8.250 -0.091 0.061 0.453 59 P HA -0.095 4.420 4.420 0.158 0.000 0.215 59 P C 1.484 178.871 177.300 0.145 0.000 1.157 59 P CA 2.992 66.177 63.100 0.142 0.000 0.863 59 P CB -0.727 31.027 31.700 0.089 0.000 0.787 60 G N -2.773 106.102 108.800 0.125 0.000 2.470 60 G HA2 -0.225 3.783 3.960 0.080 0.000 0.220 60 G HA3 -0.225 3.945 3.960 0.084 -0.160 0.220 60 G C 1.278 176.274 174.900 0.160 0.000 1.121 60 G CA 1.541 46.706 45.100 0.108 0.000 0.766 60 G HN 0.101 8.452 8.290 0.103 0.000 0.553 61 F N 3.186 123.165 119.950 0.050 0.000 2.147 61 F HA -0.135 4.428 4.527 0.061 0.000 0.291 61 F C 0.868 176.738 175.800 0.116 0.000 1.093 61 F CA 2.517 60.565 58.000 0.081 0.000 1.263 61 F CB 0.680 39.747 39.000 0.112 0.000 1.036 61 F HN -0.030 8.445 8.300 0.352 0.036 0.481 62 L N -1.238 120.080 121.223 0.159 0.000 2.013 62 L HA -0.607 3.686 4.340 -0.079 0.000 0.212 62 L C 1.904 178.802 176.870 0.047 0.000 1.073 62 L CA 3.423 58.308 54.840 0.075 0.000 0.753 62 L CB -0.261 41.937 42.059 0.231 0.000 0.890 62 L HN 0.072 8.561 8.230 0.433 0.000 0.432 63 K N -2.311 118.125 120.400 0.060 0.000 2.074 63 K HA -0.428 3.932 4.320 0.068 0.000 0.209 63 K C 1.977 178.583 176.600 0.011 0.000 1.048 63 K CA 3.204 59.518 56.287 0.046 0.000 0.926 63 K CB -0.783 31.741 32.500 0.039 0.000 0.713 63 K HN -0.156 8.146 8.250 0.088 0.000 0.444 64 K N -1.277 119.096 120.400 -0.045 0.000 2.281 64 K HA -0.220 4.063 4.320 -0.062 0.000 0.203 64 K C 1.751 178.296 176.600 -0.093 0.000 1.046 64 K CA 2.413 58.650 56.287 -0.083 0.000 0.938 64 K CB -0.384 32.052 32.500 -0.107 0.000 0.737 64 K HN -0.594 7.627 8.250 -0.049 0.000 0.458 65 L N -1.808 119.400 121.223 -0.024 0.000 2.130 65 L HA -0.125 4.237 4.340 0.036 0.000 0.200 65 L C 1.482 178.572 176.870 0.367 0.000 1.075 65 L CA 2.922 57.883 54.840 0.202 0.000 0.768 65 L CB -0.040 42.211 42.059 0.320 0.000 0.933 65 L HN -0.311 7.728 8.230 -0.050 0.160 0.451 66 S N -0.102 115.787 115.700 0.315 0.000 2.400 66 S HA -0.289 4.272 4.470 0.153 0.000 0.232 66 S C 1.456 176.098 174.600 0.071 0.000 1.025 66 S CA 3.448 61.748 58.200 0.166 0.000 0.993 66 S CB 0.167 63.419 63.200 0.086 0.000 0.808 66 S HN -0.504 7.971 8.310 0.274 0.000 0.478 67 L N -5.773 115.465 121.223 0.026 0.000 2.599 67 L HA 0.218 4.550 4.340 -0.013 0.000 0.230 67 L C 0.710 177.535 176.870 -0.074 0.000 1.141 67 L CA 1.494 56.320 54.840 -0.023 0.000 0.877 67 L CB -0.456 41.585 42.059 -0.029 0.000 1.009 67 L HN -0.172 8.043 8.230 0.039 0.038 0.447 68 K N -0.922 119.390 120.400 -0.146 0.000 2.367 68 K HA 0.062 4.264 4.320 -0.196 0.000 0.198 68 K C 0.504 176.932 176.600 -0.287 0.000 1.132 68 K CA 0.767 56.878 56.287 -0.294 0.000 0.941 68 K CB 1.589 33.808 32.500 -0.469 0.000 1.052 68 K HN -0.230 7.772 8.250 -0.109 0.182 0.507 69 F N 2.176 122.161 119.950 0.058 0.000 2.424 69 F HA 0.085 4.648 4.527 0.060 0.000 0.356 69 F C 0.280 176.082 175.800 0.004 0.000 1.110 69 F CA -0.744 57.295 58.000 0.064 0.000 1.161 69 F CB 0.286 39.385 39.000 0.165 0.000 1.115 69 F HN -0.126 8.149 8.300 -0.041 0.000 0.507 70 K N 3.991 124.487 120.400 0.160 0.000 2.009 70 K HA -0.216 4.129 4.320 0.041 0.000 0.210 70 K C 0.407 177.028 176.600 0.036 0.000 1.049 70 K CA 1.977 58.305 56.287 0.069 0.000 0.929 70 K CB 0.030 32.560 32.500 0.050 0.000 0.714 70 K HN 0.303 8.663 8.250 0.182 0.000 0.440 71 D N -0.474 119.950 120.400 0.039 0.000 2.460 71 D HA 0.422 5.026 4.640 -0.061 0.000 0.268 71 D C -1.056 175.187 176.300 -0.095 0.000 1.153 71 D CA -1.941 52.041 54.000 -0.031 0.000 0.929 71 D CB 0.847 41.639 40.800 -0.013 0.000 1.015 71 D HN 0.092 8.513 8.370 0.085 0.000 0.502 72 P HA -0.305 3.831 4.420 -0.474 0.000 0.215 72 P C 0.686 177.710 177.300 -0.460 0.000 1.153 72 P CA 2.252 64.921 63.100 -0.719 0.000 0.853 72 P CB 0.150 30.877 31.700 -1.621 0.000 0.788 73 E N -5.473 114.546 120.200 -0.303 0.000 2.510 73 E HA -0.200 4.207 4.350 -0.121 -0.130 0.202 73 E C -0.046 176.520 176.600 -0.058 0.000 1.072 73 E CA 1.416 57.730 56.400 -0.142 0.000 0.883 73 E CB -1.536 28.096 29.700 -0.113 0.000 0.818 73 E HN 0.534 8.709 8.360 -0.305 0.002 0.548 74 N N -3.297 115.377 118.700 -0.045 0.000 2.168 74 N HA 0.142 4.886 4.740 0.007 0.000 0.216 74 N C -0.983 174.539 175.510 0.019 0.000 1.259 74 N CA -0.137 52.912 53.050 -0.003 0.000 0.902 74 N CB 2.197 40.684 38.487 -0.000 0.000 1.079 74 N HN -0.322 7.802 8.380 -0.078 0.209 0.507 75 T N 3.388 117.949 114.554 0.012 0.000 2.845 75 T HA 0.186 4.710 4.350 0.020 -0.162 0.288 75 T C -0.757 173.959 174.700 0.026 0.000 0.980 75 T CA 0.809 62.909 62.100 0.000 0.000 1.071 75 T CB 1.071 69.874 68.868 -0.109 0.000 0.941 75 T HN -0.588 7.517 8.240 -0.015 0.126 0.487 76 T N 7.919 122.495 114.554 0.037 0.000 2.749 76 T HA 0.343 4.907 4.350 0.008 -0.209 0.287 76 T C -1.426 173.285 174.700 0.019 0.000 0.970 76 T CA 0.054 62.188 62.100 0.057 0.000 0.980 76 T CB 1.168 70.161 68.868 0.209 0.000 0.924 76 T HN 0.456 8.627 8.240 0.064 0.107 0.456 77 L N 7.144 128.289 121.223 -0.130 0.000 2.297 77 L HA 0.347 4.820 4.340 -0.022 -0.147 0.277 77 L C -0.608 176.221 176.870 -0.070 0.000 1.040 77 L CA -1.146 53.616 54.840 -0.130 0.000 0.867 77 L CB -0.123 41.719 42.059 -0.363 0.000 1.244 77 L HN 0.175 8.299 8.230 -0.177 0.000 0.433 78 Y N 4.572 124.918 120.300 0.078 0.000 2.496 78 Y HA -0.022 4.783 4.550 0.212 -0.129 0.334 78 Y C 0.083 176.055 175.900 0.121 0.000 1.080 78 Y CA 0.701 58.895 58.100 0.156 0.000 1.355 78 Y CB -0.440 38.133 38.460 0.188 0.000 1.193 78 Y HN 0.774 9.360 8.280 0.510 0.000 0.523 79 I N 1.102 121.769 120.570 0.162 0.000 2.823 79 I HA 0.205 4.559 4.170 0.117 -0.113 0.290 79 I C -0.272 175.947 176.117 0.170 0.000 1.091 79 I CA -0.426 60.949 61.300 0.125 0.000 1.365 79 I CB 0.514 38.543 38.000 0.048 0.000 1.427 79 I HN 0.679 8.959 8.210 0.117 0.000 0.583 80 L N 2.603 123.905 121.223 0.132 0.000 2.661 80 L HA 0.314 4.741 4.340 0.145 0.000 0.263 80 L C -2.936 173.981 176.870 0.078 0.000 0.956 80 L CA -0.095 54.815 54.840 0.117 0.000 0.918 80 L CB 3.069 45.177 42.059 0.082 0.000 1.280 80 L HN -0.070 8.231 8.230 0.119 0.000 0.416 81 D N 3.855 124.291 120.400 0.061 0.000 2.450 81 D HA 0.369 5.029 4.640 0.032 0.000 0.238 81 D C 0.193 176.467 176.300 -0.044 0.000 1.020 81 D CA -2.428 51.590 54.000 0.030 0.000 1.010 81 D CB 4.202 45.034 40.800 0.054 0.000 1.342 81 D HN 0.172 8.589 8.370 0.079 0.000 0.530 82 K N -0.334 119.981 120.400 -0.141 0.000 2.113 82 K HA -0.300 3.787 4.320 -0.389 0.000 0.208 82 K C -0.424 175.868 176.600 -0.513 0.000 1.047 82 K CA 3.029 59.064 56.287 -0.421 0.000 0.928 82 K CB 0.294 32.463 32.500 -0.552 0.000 0.716 82 K HN 0.496 8.695 8.250 -0.086 0.000 0.446 83 F N -4.298 115.658 119.950 0.010 0.000 3.585 83 F HA 0.313 4.975 4.527 0.008 -0.131 0.307 83 F C 0.274 176.086 175.800 0.019 0.000 1.405 83 F CA -1.664 56.343 58.000 0.011 0.000 0.986 83 F CB 1.646 40.650 39.000 0.005 0.000 1.695 83 F HN -0.985 7.331 8.300 0.044 0.010 0.470 84 D N -0.635 119.912 120.400 0.246 0.000 2.077 84 D HA -0.257 4.445 4.640 0.104 0.000 0.193 84 D C 1.885 178.244 176.300 0.098 0.000 0.989 84 D CA 4.126 58.199 54.000 0.122 0.000 0.831 84 D CB 0.240 41.082 40.800 0.069 0.000 0.979 84 D HN -0.002 8.536 8.370 0.279 0.000 0.449 85 G N -1.390 107.478 108.800 0.114 0.000 3.773 85 G HA2 -0.368 3.654 3.960 0.105 0.000 0.355 85 G HA3 -0.368 3.873 3.960 0.102 -0.220 0.355 85 G C 0.212 175.143 174.900 0.052 0.000 1.323 85 G CA 1.984 47.141 45.100 0.095 0.000 1.103 85 G HN 0.158 8.529 8.290 0.136 0.000 0.716 86 N N 2.351 121.056 118.700 0.008 0.000 2.081 86 N HA 0.245 4.957 4.740 -0.047 0.000 0.230 86 N C 0.144 175.561 175.510 -0.156 0.000 1.351 86 N CA -0.504 52.497 53.050 -0.081 0.000 0.840 86 N CB 2.386 40.793 38.487 -0.133 0.000 1.189 86 N HN -0.254 8.135 8.380 0.014 0.000 0.503 87 S N 2.492 118.146 115.700 -0.078 0.000 2.378 87 S HA -0.556 3.864 4.470 -0.083 0.000 0.229 87 S C 1.358 175.906 174.600 -0.087 0.000 1.052 87 S CA 5.604 63.766 58.200 -0.063 0.000 1.084 87 S CB -0.131 63.076 63.200 0.012 0.000 0.950 87 S HN 0.335 8.632 8.310 -0.022 0.000 0.440 88 E N -0.613 119.547 120.200 -0.067 0.000 2.106 88 E HA -0.334 3.967 4.350 -0.081 0.000 0.192 88 E C 1.565 178.105 176.600 -0.099 0.000 0.984 88 E CA 2.808 59.163 56.400 -0.075 0.000 0.806 88 E CB -0.360 29.311 29.700 -0.048 0.000 0.750 88 E HN 0.230 8.564 8.360 -0.044 0.000 0.458 89 L N -0.077 121.079 121.223 -0.111 0.000 1.994 89 L HA -0.259 4.033 4.340 -0.079 0.000 0.208 89 L C 1.805 178.570 176.870 -0.174 0.000 1.071 89 L CA 3.108 57.876 54.840 -0.119 0.000 0.745 89 L CB -0.632 41.364 42.059 -0.105 0.000 0.892 89 L HN -0.373 7.796 8.230 -0.102 0.000 0.431 90 V N -1.042 118.695 119.914 -0.294 0.000 2.490 90 V HA -0.487 3.440 4.120 -0.320 0.000 0.250 90 V C 1.624 177.615 176.094 -0.172 0.000 1.061 90 V CA 4.442 66.545 62.300 -0.329 0.000 1.064 90 V CB -0.954 30.549 31.823 -0.534 0.000 0.670 90 V HN 0.400 8.396 8.190 -0.324 0.000 0.461 91 A N -0.077 122.650 122.820 -0.155 0.000 1.930 91 A HA -0.273 3.950 4.320 -0.161 0.000 0.217 91 A C 2.110 179.619 177.584 -0.125 0.000 1.175 91 A CA 3.144 55.092 52.037 -0.150 0.000 0.627 91 A CB -0.668 18.234 19.000 -0.162 0.000 0.815 91 A HN -0.226 7.708 8.150 -0.158 0.121 0.443 92 E N -1.572 118.569 120.200 -0.099 0.000 2.112 92 E HA -0.272 4.038 4.350 -0.066 0.000 0.190 92 E C 2.056 178.639 176.600 -0.028 0.000 0.979 92 E CA 2.447 58.809 56.400 -0.063 0.000 0.814 92 E CB 0.112 29.781 29.700 -0.052 0.000 0.762 92 E HN -0.643 7.554 8.360 -0.105 0.100 0.460 93 L N 0.648 121.855 121.223 -0.028 0.000 1.971 93 L HA -0.368 3.999 4.340 0.044 0.000 0.215 93 L C 1.899 178.811 176.870 0.070 0.000 1.072 93 L CA 3.581 58.438 54.840 0.028 0.000 0.758 93 L CB -0.161 41.912 42.059 0.024 0.000 0.889 93 L HN 0.107 8.227 8.230 -0.065 0.071 0.433 94 V N -4.056 115.877 119.914 0.031 0.000 2.343 94 V HA -0.461 3.778 4.120 0.199 0.000 0.247 94 V C 1.311 177.514 176.094 0.183 0.000 1.051 94 V CA 3.974 66.317 62.300 0.071 0.000 1.036 94 V CB -1.011 30.633 31.823 -0.298 0.000 0.654 94 V HN -0.492 7.679 8.190 -0.030 0.000 0.451 95 A N -0.260 122.602 122.820 0.070 0.000 1.883 95 A HA -0.231 4.345 4.320 0.091 -0.201 0.217 95 A C 2.010 179.634 177.584 0.066 0.000 1.186 95 A CA 2.686 54.759 52.037 0.059 0.000 0.624 95 A CB -0.441 18.552 19.000 -0.012 0.000 0.822 95 A HN -0.682 7.469 8.150 0.002 0.000 0.444 96 L N -3.630 117.625 121.223 0.054 0.000 2.083 96 L HA -0.392 3.969 4.340 0.034 0.000 0.209 96 L C 2.152 179.064 176.870 0.071 0.000 1.083 96 L CA 2.969 57.839 54.840 0.049 0.000 0.752 96 L CB -0.474 41.609 42.059 0.040 0.000 0.899 96 L HN 0.205 8.352 8.230 0.041 0.107 0.433 97 N N -2.992 115.776 118.700 0.114 0.000 2.084 97 N HA -0.199 4.600 4.740 0.098 0.000 0.190 97 N C 1.026 176.588 175.510 0.087 0.000 1.030 97 N CA 2.413 55.541 53.050 0.129 0.000 0.849 97 N CB 1.235 39.853 38.487 0.218 0.000 1.012 97 N HN -0.184 8.196 8.380 0.131 0.078 0.423 98 G N -4.675 104.185 108.800 0.100 0.000 3.987 98 G HA2 -0.130 3.838 3.960 0.012 0.000 0.220 98 G HA3 -0.130 3.804 3.960 -0.045 0.000 0.220 98 G C -1.117 173.773 174.900 -0.016 0.000 0.871 98 G CA -0.180 44.926 45.100 0.010 0.000 0.881 98 G HN -0.126 8.274 8.290 0.182 0.000 0.674 99 F N 1.721 121.657 119.950 -0.023 0.000 2.539 99 F HA -0.316 4.229 4.527 -0.049 -0.048 0.340 99 F C 0.814 176.581 175.800 -0.055 0.000 1.185 99 F CA 1.497 59.467 58.000 -0.050 0.000 1.333 99 F CB 0.529 39.484 39.000 -0.075 0.000 1.152 99 F HN -0.093 8.447 8.300 0.400 0.000 0.602 100 K N 2.341 122.818 120.400 0.128 0.000 1.969 100 K HA -0.252 4.086 4.320 0.031 0.000 0.216 100 K C -0.228 176.392 176.600 0.033 0.000 1.048 100 K CA 2.165 58.486 56.287 0.056 0.000 0.948 100 K CB 0.591 33.117 32.500 0.045 0.000 0.726 100 K HN 0.113 8.445 8.250 0.136 0.000 0.442 101 S N -5.342 110.364 115.700 0.011 0.000 2.643 101 S HA 0.142 4.554 4.470 -0.098 0.000 0.270 101 S C -2.559 171.946 174.600 -0.158 0.000 1.166 101 S CA -0.830 57.320 58.200 -0.084 0.000 0.815 101 S CB 3.202 66.356 63.200 -0.077 0.000 1.139 101 S HN -0.591 7.741 8.310 0.037 0.000 0.472 102 A N -1.018 121.621 122.820 -0.302 0.000 2.609 102 A HA 0.245 4.449 4.320 -0.348 -0.093 0.291 102 A C -2.260 174.988 177.584 -0.560 0.000 1.096 102 A CA -0.292 51.534 52.037 -0.351 0.000 0.684 102 A CB 2.737 21.585 19.000 -0.253 0.000 1.282 102 A HN 0.005 7.922 8.150 -0.387 0.000 0.412 103 Y N -1.807 118.233 120.300 -0.434 0.000 2.386 103 Y HA 0.139 4.792 4.550 -0.179 -0.211 0.334 103 Y C -1.225 174.621 175.900 -0.091 0.000 1.002 103 Y CA -0.540 57.397 58.100 -0.271 0.000 1.068 103 Y CB 4.457 42.707 38.460 -0.350 0.000 1.203 103 Y HN -0.447 7.653 8.280 -0.301 0.000 0.443 104 A N 4.369 127.224 122.820 0.058 0.000 2.316 104 A HA 0.318 4.682 4.320 0.073 0.000 0.311 104 A C -1.490 176.185 177.584 0.153 0.000 1.339 104 A CA -0.938 51.143 52.037 0.074 0.000 0.960 104 A CB 0.452 19.457 19.000 0.009 0.000 1.152 104 A HN 0.841 8.988 8.150 -0.006 0.000 0.547 105 I N 5.428 126.117 120.570 0.200 0.000 2.357 105 I HA -0.232 4.071 4.170 0.222 0.000 0.300 105 I C -0.848 175.366 176.117 0.162 0.000 1.159 105 I CA -0.770 60.663 61.300 0.221 0.000 1.339 105 I CB -0.156 38.030 38.000 0.311 0.000 1.458 105 I HN 0.380 8.709 8.210 0.199 0.000 0.577 106 K N 7.771 128.248 120.400 0.127 0.000 2.530 106 K HA -0.324 4.049 4.320 0.088 0.000 0.280 106 K C -0.062 176.600 176.600 0.103 0.000 1.004 106 K CA 1.976 58.321 56.287 0.096 0.000 1.071 106 K CB 0.208 32.752 32.500 0.074 0.000 0.876 106 K HN -0.350 7.981 8.250 0.135 0.000 0.487 107 D N 1.139 121.604 120.400 0.108 0.000 2.704 107 D HA -0.336 4.375 4.640 0.120 0.000 0.186 107 D C -0.362 176.065 176.300 0.210 0.000 0.957 107 D CA 1.666 55.746 54.000 0.134 0.000 1.011 107 D CB -0.073 40.785 40.800 0.097 0.000 1.064 107 D HN 0.526 8.955 8.370 0.098 0.000 0.453 108 G N -3.053 105.853 108.800 0.176 0.000 2.645 108 G HA2 -0.482 3.578 3.960 0.126 0.000 0.246 108 G HA3 -0.482 3.722 3.960 0.134 -0.164 0.246 108 G C -1.437 173.522 174.900 0.100 0.000 1.322 108 G CA 0.124 45.308 45.100 0.139 0.000 0.898 108 G HN -0.267 8.042 8.290 0.155 0.074 0.573 109 A N -0.366 122.444 122.820 -0.017 0.000 2.178 109 A HA -0.100 4.347 4.320 0.058 -0.093 0.211 109 A C 0.896 178.361 177.584 -0.197 0.000 1.157 109 A CA 1.894 53.868 52.037 -0.105 0.000 0.780 109 A CB 0.737 19.546 19.000 -0.318 0.000 0.828 109 A HN 0.037 8.141 8.150 -0.077 0.000 0.476 110 E N -3.824 116.269 120.200 -0.179 0.000 2.526 110 E HA 0.127 4.380 4.350 -0.160 0.000 0.208 110 E C 0.577 177.266 176.600 0.149 0.000 0.997 110 E CA -1.118 55.199 56.400 -0.138 0.000 0.961 110 E CB 1.150 30.644 29.700 -0.343 0.000 1.030 110 E HN -0.142 8.097 8.360 -0.201 0.000 0.483 111 G N 0.667 109.629 108.800 0.270 0.000 2.683 111 G HA2 0.069 4.249 3.960 0.367 0.000 0.260 111 G HA3 0.069 4.309 3.960 0.244 -0.134 0.260 111 G C -0.240 174.724 174.900 0.107 0.000 1.238 111 G CA -1.025 44.239 45.100 0.273 0.000 0.934 111 G HN -0.717 7.701 8.290 0.213 0.000 0.534 112 P HA -0.158 4.271 4.420 0.016 0.000 0.219 112 P C -0.646 176.657 177.300 0.006 0.000 1.146 112 P CA 1.564 64.674 63.100 0.017 0.000 0.808 112 P CB 0.136 31.834 31.700 -0.002 0.000 0.779 113 R N -5.862 114.646 120.500 0.013 0.000 2.642 113 R HA 0.323 4.809 4.340 -0.021 -0.159 0.435 113 R C -0.077 176.227 176.300 0.007 0.000 1.046 113 R CA -1.392 54.706 56.100 -0.003 0.000 1.103 113 R CB -0.014 30.283 30.300 -0.005 0.000 1.425 113 R HN -0.539 7.705 8.270 0.032 0.044 0.586 114 G N 0.090 108.907 108.800 0.028 0.000 2.583 114 G HA2 -0.075 4.008 3.960 0.090 0.000 0.275 114 G HA3 -0.075 3.944 3.960 0.057 -0.025 0.275 114 G C -0.079 174.844 174.900 0.038 0.000 1.342 114 G CA -0.895 44.239 45.100 0.057 0.000 1.030 114 G HN -0.260 7.949 8.290 0.028 0.099 0.520 115 W N 1.600 122.839 121.300 -0.102 0.000 2.301 115 W HA -0.402 4.234 4.660 -0.041 0.000 0.325 115 W C 1.278 177.704 176.519 -0.156 0.000 1.250 115 W CA 4.163 61.445 57.345 -0.104 0.000 1.261 115 W CB 0.204 29.605 29.460 -0.099 0.000 1.157 115 W HN -0.249 8.076 8.180 0.243 0.000 0.473 116 L N -4.861 116.354 121.223 -0.012 0.000 1.994 116 L HA -0.408 3.908 4.340 -0.041 0.000 0.208 116 L C 2.303 179.110 176.870 -0.105 0.000 1.071 116 L CA 2.875 57.656 54.840 -0.099 0.000 0.745 116 L CB -0.395 41.538 42.059 -0.210 0.000 0.892 116 L HN -0.919 7.284 8.230 -0.045 0.000 0.431 117 N N -3.397 115.250 118.700 -0.088 0.000 2.471 117 N HA -0.093 4.604 4.740 -0.071 0.000 0.205 117 N C -0.267 175.187 175.510 -0.093 0.000 1.251 117 N CA 1.004 54.010 53.050 -0.073 0.000 0.843 117 N CB -1.035 37.426 38.487 -0.043 0.000 1.044 117 N HN 0.307 8.641 8.380 -0.077 0.000 0.461 118 S N -1.708 113.903 115.700 -0.148 0.000 2.819 118 S HA 0.124 4.511 4.470 -0.139 0.000 0.249 118 S C -0.740 173.722 174.600 -0.231 0.000 1.030 118 S CA -0.631 57.455 58.200 -0.191 0.000 1.052 118 S CB 1.154 64.204 63.200 -0.250 0.000 1.017 118 S HN -0.841 7.226 8.310 -0.170 0.142 0.576 119 S N -0.280 115.305 115.700 -0.191 0.000 3.380 119 S HA -0.355 4.039 4.470 -0.126 0.000 0.300 119 S C -0.728 173.716 174.600 -0.260 0.000 1.255 119 S CA 1.767 59.863 58.200 -0.174 0.000 0.963 119 S CB -0.917 62.205 63.200 -0.129 0.000 1.106 119 S HN -0.467 7.751 8.310 -0.154 0.000 0.629 120 L N 0.767 121.746 121.223 -0.406 0.000 2.395 120 L HA 0.298 4.215 4.340 -0.705 0.000 0.269 120 L C -1.805 174.956 176.870 -0.183 0.000 1.133 120 L CA -2.003 52.469 54.840 -0.613 0.000 0.812 120 L CB -0.411 40.850 42.059 -1.331 0.000 1.125 120 L HN -0.912 7.032 8.230 -0.404 0.043 0.452 121 P HA 0.078 4.576 4.420 0.129 0.000 0.274 121 P C -1.906 175.687 177.300 0.488 0.000 1.231 121 P CA -0.511 62.686 63.100 0.162 0.000 0.790 121 P CB 0.882 32.647 31.700 0.109 0.000 0.951 122 W N -0.468 120.915 121.300 0.139 0.000 3.146 122 W HA 0.135 4.925 4.660 0.085 -0.078 0.319 122 W C -2.173 174.366 176.519 0.033 0.000 1.258 122 W CA -0.438 56.965 57.345 0.097 0.000 1.189 122 W CB 4.559 34.089 29.460 0.116 0.000 1.412 122 W HN -0.176 8.202 8.180 0.329 0.000 0.567 123 I N 3.773 124.093 120.570 -0.418 0.000 2.377 123 I HA 0.271 4.411 4.170 -0.051 0.000 0.282 123 I C -0.902 175.126 176.117 -0.148 0.000 1.091 123 I CA -0.938 60.218 61.300 -0.241 0.000 1.207 123 I CB -0.779 37.061 38.000 -0.267 0.000 1.429 123 I HN 0.665 8.169 8.210 -1.176 0.000 0.491 124 E N 7.700 127.989 120.200 0.149 0.000 2.392 124 E HA 0.299 5.058 4.350 0.331 -0.210 0.259 124 E C -1.098 175.560 176.600 0.096 0.000 1.108 124 E CA -1.204 55.325 56.400 0.216 0.000 0.916 124 E CB -0.085 29.743 29.700 0.214 0.000 0.989 124 E HN 0.092 8.559 8.360 0.179 0.000 0.432 125 P HA 0.095 4.542 4.420 0.046 0.000 0.302 125 P C -1.336 175.996 177.300 0.053 0.000 1.307 125 P CA -0.887 62.251 63.100 0.063 0.000 0.754 125 P CB 0.696 32.440 31.700 0.073 0.000 1.298 126 K N 0.706 121.130 120.400 0.040 0.000 2.307 126 K HA -0.166 4.173 4.320 0.032 0.000 0.285 126 K C 0.480 177.101 176.600 0.034 0.000 1.073 126 K CA 0.469 56.776 56.287 0.033 0.000 0.996 126 K CB -1.116 31.399 32.500 0.025 0.000 0.994 126 K HN 0.120 8.393 8.250 0.038 0.000 0.452 127 K N 3.945 124.366 120.400 0.035 0.000 2.138 127 K HA 0.080 4.420 4.320 0.033 0.000 0.251 127 K C 0.042 176.656 176.600 0.024 0.000 1.015 127 K CA 0.120 56.426 56.287 0.032 0.000 0.917 127 K CB 0.852 33.372 32.500 0.033 0.000 1.021 127 K HN 0.001 8.273 8.250 0.036 0.000 0.485 128 T N 2.721 117.287 114.554 0.021 0.000 2.900 128 T HA 0.187 4.547 4.350 0.017 0.000 0.295 128 T C -0.876 173.833 174.700 0.015 0.000 1.044 128 T CA -0.847 61.263 62.100 0.017 0.000 0.995 128 T CB 1.579 70.457 68.868 0.016 0.000 1.072 128 T HN -0.266 7.987 8.240 0.022 0.000 0.473 129 S N 3.745 119.452 115.700 0.013 0.000 2.443 129 S HA 0.006 4.483 4.470 0.012 0.000 0.284 129 S C -0.623 173.983 174.600 0.010 0.000 1.206 129 S CA 0.498 58.705 58.200 0.011 0.000 1.074 129 S CB 0.167 63.373 63.200 0.010 0.000 0.963 129 S HN 0.364 8.682 8.310 0.013 0.000 0.501 130 G N 4.141 112.947 108.800 0.010 0.000 2.152 130 G HA2 0.131 4.097 3.960 0.008 0.000 0.290 130 G HA3 0.131 4.098 3.960 0.010 0.000 0.290 130 G C -2.553 172.352 174.900 0.008 0.000 1.307 130 G CA -0.417 44.689 45.100 0.009 0.000 1.289 130 G HN 0.018 8.315 8.290 0.010 0.000 0.612 131 P HA 0.367 4.791 4.420 0.006 0.000 0.276 131 P C -1.074 176.229 177.300 0.006 0.000 1.261 131 P CA -0.625 62.479 63.100 0.006 0.000 0.800 131 P CB 1.080 32.783 31.700 0.005 0.000 1.066 132 S N -3.185 112.519 115.700 0.006 0.000 2.800 132 S HA 0.030 4.504 4.470 0.006 0.000 0.266 132 S C 0.446 175.049 174.600 0.005 0.000 1.029 132 S CA -0.411 57.792 58.200 0.006 0.000 1.302 132 S CB 0.773 63.977 63.200 0.007 0.000 1.212 132 S HN -0.077 8.236 8.310 0.005 0.000 0.683 133 S N 1.685 117.388 115.700 0.004 0.000 2.632 133 S HA 0.182 4.654 4.470 0.003 0.000 0.267 133 S C 0.205 174.807 174.600 0.003 0.000 1.193 133 S CA 0.264 58.465 58.200 0.003 0.000 1.003 133 S CB 0.872 64.073 63.200 0.002 0.000 1.073 133 S HN -0.321 7.991 8.310 0.004 0.000 0.553 134 G N 0.000 108.801 108.800 0.002 0.000 5.446 134 G HA2 0.000 nan 3.960 nan 0.000 0.244 134 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 134 G CA 0.000 45.101 45.100 0.002 0.000 0.502 134 G HN 0.000 8.291 8.290 0.002 0.000 0.925