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 1rwy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMTDLLSAED IKKAIGAFTA ADSFDHKKFF QMVGLKKKSA DDVKKVFHIL DATA SEQUENCE DKDKSGFIEE DELGSILKGF SSDARDLSAK ETKTLMAAGD KDGDGKIGVE DATA SEQUENCE EFSTLVAES 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 M N 2.153 121.735 119.600 -0.029 0.000 2.149 2 M HA -0.004 4.481 4.480 0.008 0.000 0.261 2 M C 1.923 178.247 176.300 0.039 0.000 1.064 2 M CA 2.820 58.109 55.300 -0.018 0.000 1.102 2 M CB -0.950 31.617 32.600 -0.055 0.000 1.369 2 M HN 0.979 9.268 8.290 -0.000 0.000 0.408 3 T N -3.094 111.485 114.554 0.042 0.000 3.215 3 T HA 0.031 4.386 4.350 0.008 0.000 0.254 3 T C 0.947 175.672 174.700 0.041 0.000 1.149 3 T CA 0.696 62.828 62.100 0.054 0.000 1.042 3 T CB -0.470 68.429 68.868 0.051 0.000 0.966 3 T HN 0.353 8.593 8.240 -0.000 0.000 0.534 4 D N 0.565 120.985 120.400 0.033 0.000 2.366 4 D HA 0.241 4.886 4.640 0.008 0.000 0.205 4 D C 1.734 178.055 176.300 0.035 0.000 1.022 4 D CA 0.241 54.259 54.000 0.029 0.000 0.868 4 D CB 0.452 41.264 40.800 0.021 0.000 0.953 4 D HN 0.405 8.775 8.370 -0.000 0.000 0.514 5 L N -0.330 120.919 121.223 0.044 0.000 2.316 5 L HA 0.221 4.566 4.340 0.008 0.000 0.207 5 L C 0.700 177.612 176.870 0.071 0.000 1.070 5 L CA 0.502 55.374 54.840 0.054 0.000 0.820 5 L CB 0.443 42.536 42.059 0.057 0.000 0.992 5 L HN -0.174 8.056 8.230 -0.000 0.000 0.466 6 L N -1.387 119.887 121.223 0.086 0.000 2.354 6 L HA 0.378 4.723 4.340 0.008 0.000 0.264 6 L C -0.070 176.849 176.870 0.082 0.000 1.008 6 L CA -0.504 54.396 54.840 0.100 0.000 0.819 6 L CB 2.206 44.364 42.059 0.166 0.000 1.339 6 L HN -0.187 8.043 8.230 -0.000 0.000 0.420 7 S N 0.402 116.141 115.700 0.066 0.000 2.548 7 S HA 0.347 4.821 4.470 0.008 0.000 0.277 7 S C 1.066 175.704 174.600 0.063 0.000 1.315 7 S CA 0.113 58.345 58.200 0.053 0.000 1.050 7 S CB 1.528 64.751 63.200 0.037 0.000 0.918 7 S HN 0.703 9.013 8.310 -0.000 0.000 0.497 8 A N 3.958 126.814 122.820 0.060 0.000 1.940 8 A HA -0.093 4.232 4.320 0.008 0.000 0.219 8 A C 1.957 179.576 177.584 0.057 0.000 1.176 8 A CA 2.060 54.137 52.037 0.066 0.000 0.631 8 A CB -0.974 18.059 19.000 0.054 0.000 0.814 8 A HN 0.938 9.088 8.150 -0.000 0.000 0.446 9 E N 0.636 120.861 120.200 0.042 0.000 2.051 9 E HA -0.198 4.157 4.350 0.008 0.000 0.192 9 E C 1.354 177.971 176.600 0.028 0.000 0.991 9 E CA 1.825 58.245 56.400 0.032 0.000 0.799 9 E CB -0.272 29.441 29.700 0.022 0.000 0.748 9 E HN 0.549 8.909 8.360 -0.000 0.000 0.449 10 D N -0.150 120.264 120.400 0.024 0.000 2.144 10 D HA -0.111 4.533 4.640 0.008 0.000 0.200 10 D C 2.086 178.387 176.300 0.003 0.000 0.978 10 D CA 1.011 55.014 54.000 0.004 0.000 0.833 10 D CB -0.214 40.584 40.800 -0.003 0.000 0.961 10 D HN 0.314 8.684 8.370 -0.000 0.000 0.470 11 I N 0.899 121.497 120.570 0.048 0.000 2.163 11 I HA -0.249 3.925 4.170 0.008 0.000 0.243 11 I C 2.512 178.694 176.117 0.109 0.000 1.085 11 I CA 1.017 62.374 61.300 0.096 0.000 1.347 11 I CB -0.195 37.914 38.000 0.182 0.000 1.044 11 I HN -0.062 8.148 8.210 -0.000 0.000 0.408 12 K N 1.667 122.119 120.400 0.088 0.000 2.032 12 K HA -0.224 4.101 4.320 0.008 0.000 0.209 12 K C 2.051 178.694 176.600 0.071 0.000 1.048 12 K CA 1.770 58.106 56.287 0.082 0.000 0.927 12 K CB -0.095 32.440 32.500 0.058 0.000 0.712 12 K HN 0.303 8.553 8.250 -0.000 0.000 0.441 13 K N -0.096 120.329 120.400 0.041 0.000 2.057 13 K HA -0.088 4.236 4.320 0.008 0.000 0.206 13 K C 2.242 178.864 176.600 0.036 0.000 1.050 13 K CA 1.155 57.454 56.287 0.020 0.000 0.935 13 K CB -0.143 32.354 32.500 -0.004 0.000 0.715 13 K HN 0.183 8.433 8.250 -0.000 0.000 0.439 14 A N 1.798 124.647 122.820 0.048 0.000 1.858 14 A HA -0.156 4.169 4.320 0.008 0.000 0.216 14 A C 2.088 179.924 177.584 0.419 0.000 1.190 14 A CA 1.232 53.341 52.037 0.121 0.000 0.617 14 A CB -0.483 18.370 19.000 -0.244 0.000 0.827 14 A HN 0.096 8.246 8.150 -0.000 0.000 0.443 15 I N 0.106 120.911 120.570 0.391 0.000 2.208 15 I HA -0.207 3.967 4.170 0.008 0.000 0.245 15 I C 2.634 178.903 176.117 0.253 0.000 1.097 15 I CA 1.673 63.215 61.300 0.402 0.000 1.363 15 I CB -1.855 36.321 38.000 0.292 0.000 1.051 15 I HN 0.386 8.596 8.210 -0.000 0.000 0.413 16 G N 0.353 109.238 108.800 0.142 0.000 2.471 16 G HA2 -0.106 3.859 3.960 0.008 0.000 0.219 16 G HA3 -0.106 3.859 3.960 0.008 0.000 0.219 16 G C 1.725 176.610 174.900 -0.023 0.000 1.125 16 G CA 0.732 45.867 45.100 0.057 0.000 0.775 16 G HN 0.495 8.785 8.290 -0.000 0.000 0.548 17 A N -0.256 122.498 122.820 -0.111 0.000 2.167 17 A HA 0.429 4.754 4.320 0.008 0.000 0.214 17 A C 0.952 178.137 177.584 -0.664 0.000 1.151 17 A CA 0.343 52.114 52.037 -0.443 0.000 0.735 17 A CB -0.111 18.483 19.000 -0.676 0.000 0.802 17 A HN 0.270 8.420 8.150 -0.000 0.000 0.467 18 F N -0.271 119.737 119.950 0.097 0.000 2.841 18 F HA 0.147 4.678 4.527 0.008 0.000 0.358 18 F C 1.810 177.653 175.800 0.071 0.000 1.261 18 F CA 0.231 58.289 58.000 0.096 0.000 1.233 18 F CB -0.241 38.857 39.000 0.163 0.000 1.008 18 F HN 0.164 8.464 8.300 -0.000 0.000 0.507 19 T N -1.880 112.753 114.554 0.132 0.000 2.915 19 T HA 0.135 4.490 4.350 0.008 0.000 0.269 19 T C 1.164 175.913 174.700 0.083 0.000 1.071 19 T CA 0.663 62.821 62.100 0.096 0.000 1.132 19 T CB -0.119 68.781 68.868 0.054 0.000 0.878 19 T HN 0.192 8.432 8.240 -0.000 0.000 0.479 20 A N 1.489 124.358 122.820 0.082 0.000 2.401 20 A HA 0.721 5.046 4.320 0.008 0.000 0.259 20 A C 0.692 178.326 177.584 0.082 0.000 1.103 20 A CA -0.402 51.675 52.037 0.066 0.000 0.789 20 A CB -0.116 18.915 19.000 0.052 0.000 1.035 20 A HN 0.741 8.891 8.150 -0.000 0.000 0.491 21 A N 2.652 125.505 122.820 0.055 0.000 2.520 21 A HA 0.451 4.776 4.320 0.008 0.000 0.245 21 A C 0.541 178.160 177.584 0.058 0.000 1.072 21 A CA 0.685 52.751 52.037 0.047 0.000 0.761 21 A CB -0.215 18.800 19.000 0.026 0.000 1.004 21 A HN 1.061 9.211 8.150 -0.000 0.000 0.499 22 D N 0.467 120.908 120.400 0.069 0.000 2.661 22 D HA -0.199 4.445 4.640 0.008 0.000 0.183 22 D C 1.304 177.670 176.300 0.111 0.000 0.935 22 D CA 1.770 55.815 54.000 0.074 0.000 1.004 22 D CB -1.711 39.120 40.800 0.052 0.000 1.053 22 D HN 0.895 9.265 8.370 -0.000 0.000 0.459 23 S N -0.471 115.326 115.700 0.161 0.000 2.481 23 S HA -0.018 4.456 4.470 0.008 0.000 0.231 23 S C 0.764 175.548 174.600 0.307 0.000 0.996 23 S CA -0.192 58.151 58.200 0.239 0.000 0.942 23 S CB -0.196 63.179 63.200 0.291 0.000 0.768 23 S HN 0.294 8.604 8.310 -0.000 0.000 0.520 24 F N 3.567 123.523 119.950 0.010 0.000 2.578 24 F HA 0.296 4.826 4.527 0.006 0.000 0.376 24 F C 0.188 175.801 175.800 -0.312 0.000 1.085 24 F CA -0.379 57.419 58.000 -0.338 0.000 1.260 24 F CB 0.409 39.198 39.000 -0.352 0.000 1.095 24 F HN 0.112 8.412 8.300 -0.000 0.000 0.573 25 D N 5.837 125.467 120.400 -1.284 0.000 2.542 25 D HA 0.053 4.697 4.640 0.008 0.000 0.252 25 D C 0.946 176.465 176.300 -1.301 0.000 1.222 25 D CA -0.272 53.203 54.000 -0.875 0.000 0.895 25 D CB 0.591 41.179 40.800 -0.354 0.000 1.207 25 D HN 0.833 9.203 8.370 -0.000 0.000 0.558 26 H N 3.547 121.980 119.070 -1.062 0.000 2.387 26 H HA -0.048 4.512 4.556 0.007 0.000 0.299 26 H C 0.760 175.603 175.328 -0.809 0.000 1.090 26 H CA 0.748 56.130 56.048 -1.109 0.000 1.332 26 H CB 0.357 29.762 29.762 -0.594 0.000 1.386 26 H HN 0.292 8.572 8.280 -0.000 0.000 0.516 27 K N 0.708 120.547 120.400 -0.935 0.000 2.026 27 K HA -0.078 4.247 4.320 0.008 0.000 0.208 27 K C 2.451 178.909 176.600 -0.237 0.000 1.048 27 K CA 1.082 57.105 56.287 -0.439 0.000 0.929 27 K CB 0.131 32.404 32.500 -0.379 0.000 0.713 27 K HN 0.150 8.400 8.250 -0.000 0.000 0.439 28 K N 0.457 120.700 120.400 -0.262 0.000 2.097 28 K HA -0.124 4.200 4.320 0.008 0.000 0.205 28 K C 2.016 178.609 176.600 -0.011 0.000 1.050 28 K CA 1.069 57.317 56.287 -0.064 0.000 0.938 28 K CB -0.398 32.157 32.500 0.091 0.000 0.718 28 K HN 0.121 8.371 8.250 -0.000 0.000 0.442 29 F N 1.058 120.777 119.950 -0.384 0.000 2.134 29 F HA -0.195 4.335 4.527 0.005 0.000 0.299 29 F C 1.905 177.664 175.800 -0.069 0.000 1.097 29 F CA 1.265 59.092 58.000 -0.288 0.000 1.264 29 F CB -0.213 38.358 39.000 -0.713 0.000 1.001 29 F HN -0.144 8.156 8.300 -0.000 0.000 0.479 30 F N 0.707 120.613 119.950 -0.074 0.000 2.171 30 F HA -0.171 4.361 4.527 0.008 0.000 0.300 30 F C 2.589 178.306 175.800 -0.137 0.000 1.090 30 F CA 1.414 59.356 58.000 -0.096 0.000 1.293 30 F CB -1.597 37.424 39.000 0.034 0.000 1.013 30 F HN 0.117 8.417 8.300 -0.000 0.000 0.486 31 Q N 0.472 120.312 119.800 0.066 0.000 2.020 31 Q HA -0.199 4.146 4.340 0.008 0.000 0.202 31 Q C 2.142 178.114 176.000 -0.047 0.000 0.982 31 Q CA 1.994 57.802 55.803 0.008 0.000 0.838 31 Q CB -0.447 28.291 28.738 -0.001 0.000 0.899 31 Q HN 0.412 8.682 8.270 -0.000 0.000 0.423 32 M N -0.981 118.566 119.600 -0.089 0.000 2.159 32 M HA -0.115 4.370 4.480 0.008 0.000 0.263 32 M C 2.031 178.228 176.300 -0.173 0.000 1.063 32 M CA 1.077 56.312 55.300 -0.108 0.000 1.110 32 M CB -0.150 32.407 32.600 -0.071 0.000 1.374 32 M HN 0.191 8.481 8.290 -0.000 0.000 0.411 33 V N -0.211 119.507 119.914 -0.327 0.000 3.217 33 V HA 0.043 4.167 4.120 0.008 0.000 0.264 33 V C 1.308 177.347 176.094 -0.092 0.000 1.135 33 V CA 1.707 63.816 62.300 -0.319 0.000 1.142 33 V CB -0.174 31.228 31.823 -0.701 0.000 0.754 33 V HN 0.788 8.978 8.190 -0.000 0.000 0.484 34 G N -0.676 108.091 108.800 -0.055 0.000 2.163 34 G HA2 -0.225 3.739 3.960 0.008 0.000 0.213 34 G HA3 -0.225 3.739 3.960 0.008 0.000 0.213 34 G C 0.659 175.576 174.900 0.029 0.000 0.991 34 G CA 0.341 45.442 45.100 0.002 0.000 0.653 34 G HN 0.439 8.729 8.290 -0.000 0.000 0.518 35 L N -0.176 121.069 121.223 0.037 0.000 2.362 35 L HA 0.075 4.420 4.340 0.008 0.000 0.219 35 L C 2.281 179.157 176.870 0.010 0.000 1.134 35 L CA 1.062 55.923 54.840 0.035 0.000 0.807 35 L CB -0.138 41.921 42.059 0.001 0.000 0.927 35 L HN 0.044 8.274 8.230 -0.000 0.000 0.447 36 K N 0.357 120.767 120.400 0.018 0.000 2.505 36 K HA 0.025 4.350 4.320 0.008 0.000 0.192 36 K C 0.916 177.521 176.600 0.009 0.000 1.025 36 K CA 0.491 56.785 56.287 0.011 0.000 1.086 36 K CB 0.139 32.649 32.500 0.017 0.000 0.840 36 K HN 0.365 8.615 8.250 -0.000 0.000 0.514 37 K N 0.247 120.654 120.400 0.013 0.000 2.387 37 K HA 0.141 4.466 4.320 0.008 0.000 0.203 37 K C 0.113 176.723 176.600 0.018 0.000 1.030 37 K CA -0.155 56.140 56.287 0.014 0.000 1.099 37 K CB 0.855 33.365 32.500 0.015 0.000 0.863 37 K HN -0.191 8.059 8.250 -0.000 0.000 0.529 38 K N 1.853 122.265 120.400 0.020 0.000 2.164 38 K HA 0.214 4.538 4.320 0.008 0.000 0.258 38 K C 0.214 176.825 176.600 0.018 0.000 0.951 38 K CA -0.297 56.006 56.287 0.027 0.000 0.844 38 K CB 1.838 34.364 32.500 0.044 0.000 1.099 38 K HN 0.087 8.337 8.250 -0.000 0.000 0.435 39 S N 0.409 116.121 115.700 0.019 0.000 2.576 39 S HA 0.107 4.582 4.470 0.008 0.000 0.272 39 S C 1.418 176.027 174.600 0.015 0.000 1.352 39 S CA 0.103 58.311 58.200 0.013 0.000 1.021 39 S CB 0.902 64.109 63.200 0.013 0.000 0.887 39 S HN 0.596 8.906 8.310 -0.000 0.000 0.542 40 A N 1.340 124.164 122.820 0.007 0.000 1.917 40 A HA -0.149 4.176 4.320 0.008 0.000 0.219 40 A C 1.837 179.430 177.584 0.015 0.000 1.182 40 A CA 1.885 53.925 52.037 0.006 0.000 0.633 40 A CB -1.092 17.905 19.000 -0.004 0.000 0.819 40 A HN 0.898 9.048 8.150 -0.000 0.000 0.448 41 D N -0.030 120.378 120.400 0.013 0.000 2.144 41 D HA -0.110 4.535 4.640 0.008 0.000 0.199 41 D C 1.267 177.587 176.300 0.034 0.000 0.984 41 D CA 1.355 55.364 54.000 0.015 0.000 0.834 41 D CB -0.392 40.412 40.800 0.006 0.000 0.955 41 D HN 0.372 8.742 8.370 -0.000 0.000 0.465 42 D N -0.010 120.413 120.400 0.039 0.000 2.178 42 D HA -0.073 4.571 4.640 0.008 0.000 0.202 42 D C 2.266 178.620 176.300 0.090 0.000 0.974 42 D CA 0.196 54.229 54.000 0.056 0.000 0.841 42 D CB -0.029 40.801 40.800 0.049 0.000 0.953 42 D HN 0.036 8.406 8.370 -0.000 0.000 0.478 43 V N 1.109 121.080 119.914 0.095 0.000 2.332 43 V HA -0.254 3.871 4.120 0.008 0.000 0.248 43 V C 2.257 178.493 176.094 0.236 0.000 1.055 43 V CA 1.593 63.991 62.300 0.164 0.000 1.038 43 V CB -0.326 31.553 31.823 0.093 0.000 0.651 43 V HN 0.203 8.393 8.190 -0.000 0.000 0.450 44 K N -0.085 120.405 120.400 0.149 0.000 2.148 44 K HA -0.159 4.166 4.320 0.008 0.000 0.204 44 K C 2.209 178.909 176.600 0.167 0.000 1.050 44 K CA 1.207 57.581 56.287 0.144 0.000 0.942 44 K CB -0.198 32.329 32.500 0.045 0.000 0.724 44 K HN 0.437 8.687 8.250 -0.000 0.000 0.446 45 K N 0.576 121.046 120.400 0.116 0.000 2.097 45 K HA -0.096 4.228 4.320 0.008 0.000 0.206 45 K C 2.054 178.709 176.600 0.093 0.000 1.049 45 K CA 1.054 57.404 56.287 0.104 0.000 0.933 45 K CB -0.067 32.473 32.500 0.066 0.000 0.717 45 K HN -0.065 8.185 8.250 -0.000 0.000 0.442 46 V N 1.180 121.151 119.914 0.094 0.000 2.295 46 V HA -0.247 3.878 4.120 0.008 0.000 0.246 46 V C 1.943 177.958 176.094 -0.132 0.000 1.049 46 V CA 1.707 64.018 62.300 0.018 0.000 1.024 46 V CB -0.517 31.404 31.823 0.164 0.000 0.648 46 V HN 0.232 8.422 8.190 -0.000 0.000 0.447 47 F N 0.791 120.572 119.950 -0.282 0.000 2.087 47 F HA -0.322 4.211 4.527 0.009 0.000 0.299 47 F C 2.566 178.193 175.800 -0.289 0.000 1.100 47 F CA 2.534 60.209 58.000 -0.541 0.000 1.226 47 F CB -0.580 38.191 39.000 -0.382 0.000 0.983 47 F HN 0.325 8.625 8.300 -0.000 0.000 0.479 48 H N 0.330 119.322 119.070 -0.130 0.000 2.421 48 H HA -0.135 4.426 4.556 0.009 0.000 0.298 48 H C 2.248 177.414 175.328 -0.271 0.000 1.087 48 H CA 1.970 57.911 56.048 -0.179 0.000 1.330 48 H CB -0.220 29.531 29.762 -0.018 0.000 1.388 48 H HN 0.417 8.697 8.280 -0.000 0.000 0.526 49 I N 0.735 121.097 120.570 -0.348 0.000 2.252 49 I HA -0.282 3.893 4.170 0.008 0.000 0.245 49 I C 2.487 178.338 176.117 -0.443 0.000 1.102 49 I CA 0.737 61.804 61.300 -0.389 0.000 1.385 49 I CB -0.180 37.657 38.000 -0.272 0.000 1.064 49 I HN 0.220 8.430 8.210 -0.000 0.000 0.414 50 L N 0.173 121.087 121.223 -0.515 0.000 2.201 50 L HA -0.157 4.188 4.340 0.008 0.000 0.212 50 L C 0.958 177.522 176.870 -0.510 0.000 1.105 50 L CA 0.668 55.208 54.840 -0.501 0.000 0.775 50 L CB -0.602 41.133 42.059 -0.539 0.000 0.913 50 L HN 0.218 8.448 8.230 -0.000 0.000 0.440 51 D N 0.759 120.753 120.400 -0.677 0.000 2.545 51 D HA 0.005 4.650 4.640 0.008 0.000 0.227 51 D C 1.149 177.225 176.300 -0.373 0.000 1.150 51 D CA 0.201 53.873 54.000 -0.545 0.000 1.046 51 D CB 0.395 40.798 40.800 -0.663 0.000 1.098 51 D HN 0.070 8.440 8.370 -0.000 0.000 0.502 52 K N 0.779 121.010 120.400 -0.282 0.000 2.097 52 K HA -0.141 4.184 4.320 0.008 0.000 0.206 52 K C 1.031 177.528 176.600 -0.172 0.000 1.049 52 K CA 1.401 57.553 56.287 -0.226 0.000 0.933 52 K CB 0.142 32.542 32.500 -0.168 0.000 0.717 52 K HN 0.404 8.654 8.250 -0.000 0.000 0.442 53 D N 0.121 120.445 120.400 -0.127 0.000 2.328 53 D HA -0.043 4.602 4.640 0.008 0.000 0.221 53 D C -0.262 176.008 176.300 -0.050 0.000 1.072 53 D CA 0.082 54.038 54.000 -0.074 0.000 0.850 53 D CB 0.208 40.984 40.800 -0.040 0.000 0.922 53 D HN -0.138 8.232 8.370 -0.000 0.000 0.516 54 K N 0.053 120.404 120.400 -0.081 0.000 3.071 54 K HA -0.180 4.145 4.320 0.008 0.000 0.265 54 K C 1.023 177.648 176.600 0.042 0.000 1.060 54 K CA 0.947 57.227 56.287 -0.012 0.000 0.767 54 K CB -2.900 29.619 32.500 0.031 0.000 1.241 54 K HN 0.485 8.735 8.250 -0.000 0.000 0.486 55 S N -1.340 114.392 115.700 0.054 0.000 2.527 55 S HA 0.186 4.661 4.470 0.008 0.000 0.222 55 S C 1.532 176.225 174.600 0.156 0.000 0.985 55 S CA 1.086 59.370 58.200 0.140 0.000 0.921 55 S CB 0.454 63.772 63.200 0.197 0.000 0.772 55 S HN 1.032 9.342 8.310 -0.000 0.000 0.529 56 G N -0.005 108.814 108.800 0.032 0.000 2.175 56 G HA2 -0.189 3.776 3.960 0.008 0.000 0.244 56 G HA3 -0.189 3.776 3.960 0.008 0.000 0.244 56 G C -0.134 174.477 174.900 -0.482 0.000 0.982 56 G CA 0.151 45.130 45.100 -0.202 0.000 0.641 56 G HN 0.536 8.826 8.290 -0.000 0.000 0.527 57 F N -0.154 119.921 119.950 0.208 0.000 2.588 57 F HA 0.657 5.188 4.527 0.007 0.000 0.310 57 F C 0.391 176.232 175.800 0.068 0.000 1.082 57 F CA -1.232 56.901 58.000 0.221 0.000 0.929 57 F CB 1.526 40.596 39.000 0.117 0.000 1.254 57 F HN -0.078 8.222 8.300 -0.000 0.000 0.455 58 I N 2.711 123.421 120.570 0.233 0.000 2.294 58 I HA 0.183 4.358 4.170 0.008 0.000 0.295 58 I C -0.112 176.075 176.117 0.117 0.000 1.098 58 I CA -0.187 61.144 61.300 0.051 0.000 1.277 58 I CB 0.292 38.291 38.000 -0.002 0.000 1.434 58 I HN 0.591 8.801 8.210 -0.000 0.000 0.498 59 E N 3.807 124.050 120.200 0.072 0.000 2.376 59 E HA 0.040 4.395 4.350 0.008 0.000 0.254 59 E C 1.052 177.663 176.600 0.018 0.000 1.213 59 E CA -0.293 56.135 56.400 0.047 0.000 0.945 59 E CB 0.599 30.314 29.700 0.025 0.000 1.057 59 E HN 0.505 8.865 8.360 -0.000 0.000 0.479 60 E N 0.732 120.937 120.200 0.008 0.000 2.130 60 E HA -0.285 4.070 4.350 0.008 0.000 0.196 60 E C 1.322 177.911 176.600 -0.017 0.000 0.998 60 E CA 1.746 58.144 56.400 -0.003 0.000 0.806 60 E CB 0.054 29.750 29.700 -0.006 0.000 0.738 60 E HN 0.619 8.979 8.360 -0.000 0.000 0.459 61 D N 0.356 120.744 120.400 -0.021 0.000 2.097 61 D HA -0.231 4.414 4.640 0.008 0.000 0.195 61 D C 1.518 177.791 176.300 -0.045 0.000 0.989 61 D CA 1.397 55.378 54.000 -0.032 0.000 0.827 61 D CB -0.606 40.176 40.800 -0.031 0.000 0.966 61 D HN 0.359 8.729 8.370 -0.000 0.000 0.456 62 E N -0.255 119.916 120.200 -0.049 0.000 2.150 62 E HA -0.070 4.285 4.350 0.008 0.000 0.193 62 E C 2.163 178.724 176.600 -0.065 0.000 0.985 62 E CA 0.178 56.534 56.400 -0.073 0.000 0.814 62 E CB -0.063 29.578 29.700 -0.097 0.000 0.752 62 E HN 0.151 8.511 8.360 -0.000 0.000 0.466 63 L N 0.492 121.692 121.223 -0.040 0.000 2.027 63 L HA -0.040 4.305 4.340 0.008 0.000 0.206 63 L C 2.272 179.095 176.870 -0.077 0.000 1.074 63 L CA 2.019 56.840 54.840 -0.032 0.000 0.745 63 L CB -0.805 41.254 42.059 0.000 0.000 0.898 63 L HN 0.117 8.347 8.230 -0.000 0.000 0.433 64 G N -1.945 106.812 108.800 -0.072 0.000 2.450 64 G HA2 -0.226 3.739 3.960 0.008 0.000 0.220 64 G HA3 -0.226 3.739 3.960 0.008 0.000 0.220 64 G C 1.388 176.226 174.900 -0.103 0.000 1.130 64 G CA 0.933 45.979 45.100 -0.091 0.000 0.760 64 G HN 0.461 8.751 8.290 -0.000 0.000 0.557 65 S N -0.123 115.526 115.700 -0.084 0.000 2.634 65 S HA 0.222 4.697 4.470 0.008 0.000 0.221 65 S C 1.750 176.307 174.600 -0.071 0.000 0.952 65 S CA -0.478 57.676 58.200 -0.076 0.000 0.930 65 S CB 0.156 63.317 63.200 -0.065 0.000 0.780 65 S HN 0.442 8.752 8.310 -0.000 0.000 0.498 66 I N 1.386 121.903 120.570 -0.088 0.000 2.286 66 I HA -0.202 3.972 4.170 0.008 0.000 0.248 66 I C 1.627 177.804 176.117 0.099 0.000 1.115 66 I CA 1.384 62.678 61.300 -0.010 0.000 1.392 66 I CB 0.029 38.029 38.000 -0.000 0.000 1.065 66 I HN 0.326 8.536 8.210 -0.000 0.000 0.418 67 L N 0.411 121.605 121.223 -0.050 0.000 2.083 67 L HA -0.214 4.131 4.340 0.008 0.000 0.209 67 L C 2.430 179.400 176.870 0.166 0.000 1.083 67 L CA 1.285 56.146 54.840 0.034 0.000 0.752 67 L CB -0.664 41.307 42.059 -0.147 0.000 0.899 67 L HN 0.152 8.382 8.230 -0.000 0.000 0.433 68 K N 0.225 120.660 120.400 0.059 0.000 2.280 68 K HA -0.089 4.236 4.320 0.008 0.000 0.202 68 K C 2.103 178.721 176.600 0.031 0.000 1.047 68 K CA 1.025 57.339 56.287 0.045 0.000 0.942 68 K CB -0.335 32.163 32.500 -0.003 0.000 0.739 68 K HN 0.404 8.654 8.250 -0.000 0.000 0.457 69 G N 0.337 109.136 108.800 -0.002 0.000 2.443 69 G HA2 -0.189 3.776 3.960 0.008 0.000 0.219 69 G HA3 -0.189 3.776 3.960 0.008 0.000 0.219 69 G C 1.144 175.921 174.900 -0.206 0.000 1.131 69 G CA 0.427 45.435 45.100 -0.152 0.000 0.775 69 G HN 0.149 8.439 8.290 -0.000 0.000 0.547 70 F N 0.426 120.440 119.950 0.106 0.000 2.219 70 F HA 0.304 4.835 4.527 0.006 0.000 0.294 70 F C 1.464 177.340 175.800 0.126 0.000 1.086 70 F CA 0.909 59.009 58.000 0.168 0.000 1.330 70 F CB 0.227 39.433 39.000 0.343 0.000 1.047 70 F HN 0.083 8.383 8.300 -0.000 0.000 0.495 71 S N -1.160 114.707 115.700 0.278 0.000 2.619 71 S HA 0.296 4.770 4.470 0.008 0.000 0.280 71 S C 0.437 175.102 174.600 0.107 0.000 1.150 71 S CA -0.678 57.625 58.200 0.172 0.000 0.978 71 S CB 1.429 64.734 63.200 0.176 0.000 1.041 71 S HN 0.019 8.329 8.310 -0.000 0.000 0.485 72 S N 2.771 118.510 115.700 0.066 0.000 2.507 72 S HA -0.093 4.382 4.470 0.008 0.000 0.235 72 S C 1.284 175.907 174.600 0.040 0.000 0.988 72 S CA 1.317 59.541 58.200 0.039 0.000 0.944 72 S CB -0.407 62.805 63.200 0.021 0.000 0.762 72 S HN 0.928 9.238 8.310 -0.000 0.000 0.526 73 D N 1.771 122.203 120.400 0.054 0.000 2.363 73 D HA 0.175 4.820 4.640 0.008 0.000 0.220 73 D C 0.593 176.923 176.300 0.051 0.000 0.994 73 D CA 0.285 54.314 54.000 0.048 0.000 0.890 73 D CB -0.193 40.639 40.800 0.054 0.000 0.906 73 D HN 0.322 8.692 8.370 -0.000 0.000 0.530 74 A N 0.673 123.529 122.820 0.060 0.000 2.304 74 A HA 0.480 4.805 4.320 0.008 0.000 0.271 74 A C 0.713 178.311 177.584 0.023 0.000 1.091 74 A CA -0.741 51.330 52.037 0.056 0.000 0.812 74 A CB 0.354 19.399 19.000 0.074 0.000 1.056 74 A HN 0.382 8.532 8.150 -0.000 0.000 0.489 75 R N 1.041 121.550 120.500 0.015 0.000 2.707 75 R HA 0.264 4.609 4.340 0.008 0.000 0.270 75 R C -1.222 175.055 176.300 -0.040 0.000 1.083 75 R CA -0.583 55.513 56.100 -0.007 0.000 1.182 75 R CB 0.217 30.518 30.300 0.001 0.000 1.084 75 R HN 0.566 8.836 8.270 -0.000 0.000 0.528 76 D N 1.102 121.476 120.400 -0.043 0.000 2.362 76 D HA 0.122 4.767 4.640 0.008 0.000 0.242 76 D C 0.416 176.659 176.300 -0.094 0.000 1.132 76 D CA -0.198 53.761 54.000 -0.068 0.000 0.907 76 D CB 0.672 41.442 40.800 -0.050 0.000 1.195 76 D HN 0.330 8.700 8.370 -0.000 0.000 0.429 77 L N 1.074 122.212 121.223 -0.141 0.000 2.483 77 L HA 0.029 4.374 4.340 0.008 0.000 0.275 77 L C 1.353 178.173 176.870 -0.083 0.000 1.220 77 L CA -0.107 54.637 54.840 -0.160 0.000 0.833 77 L CB 0.300 42.226 42.059 -0.222 0.000 1.102 77 L HN 0.429 8.659 8.230 -0.000 0.000 0.490 78 S N 1.325 116.992 115.700 -0.056 0.000 2.624 78 S HA 0.332 4.806 4.470 0.008 0.000 0.263 78 S C 0.986 175.573 174.600 -0.022 0.000 1.287 78 S CA -0.201 57.985 58.200 -0.024 0.000 0.990 78 S CB 1.522 64.721 63.200 -0.001 0.000 0.950 78 S HN 0.681 8.991 8.310 -0.000 0.000 0.561 79 A N 1.233 124.047 122.820 -0.011 0.000 1.933 79 A HA -0.051 4.274 4.320 0.008 0.000 0.218 79 A C 2.165 179.750 177.584 0.002 0.000 1.175 79 A CA 1.481 53.514 52.037 -0.007 0.000 0.628 79 A CB -0.829 18.170 19.000 -0.003 0.000 0.814 79 A HN 0.904 9.054 8.150 -0.000 0.000 0.444 80 K N -0.301 120.105 120.400 0.009 0.000 2.057 80 K HA -0.137 4.188 4.320 0.008 0.000 0.206 80 K C 1.974 178.590 176.600 0.028 0.000 1.050 80 K CA 1.616 57.915 56.287 0.020 0.000 0.935 80 K CB -0.170 32.345 32.500 0.025 0.000 0.715 80 K HN 0.618 8.868 8.250 -0.000 0.000 0.439 81 E N -0.016 120.201 120.200 0.027 0.000 2.072 81 E HA -0.131 4.224 4.350 0.008 0.000 0.191 81 E C 1.957 178.568 176.600 0.019 0.000 0.985 81 E CA 1.515 57.941 56.400 0.045 0.000 0.801 81 E CB -0.039 29.672 29.700 0.019 0.000 0.750 81 E HN 0.252 8.611 8.360 -0.000 0.000 0.452 82 T N 1.206 115.750 114.554 -0.017 0.000 2.821 82 T HA -0.124 4.230 4.350 0.008 0.000 0.267 82 T C 1.682 176.387 174.700 0.009 0.000 1.046 82 T CA 1.046 63.134 62.100 -0.020 0.000 1.139 82 T CB -0.069 68.780 68.868 -0.032 0.000 0.871 82 T HN 0.086 8.326 8.240 -0.000 0.000 0.454 83 K N 0.872 121.281 120.400 0.014 0.000 2.026 83 K HA -0.109 4.216 4.320 0.008 0.000 0.208 83 K C 2.825 179.446 176.600 0.035 0.000 1.048 83 K CA 1.818 58.118 56.287 0.022 0.000 0.929 83 K CB -0.434 32.077 32.500 0.019 0.000 0.713 83 K HN 0.510 8.760 8.250 -0.000 0.000 0.439 84 T N 0.198 114.781 114.554 0.047 0.000 2.821 84 T HA -0.102 4.253 4.350 0.008 0.000 0.267 84 T C 1.873 176.620 174.700 0.078 0.000 1.046 84 T CA 0.696 62.834 62.100 0.064 0.000 1.139 84 T CB -0.215 68.697 68.868 0.073 0.000 0.871 84 T HN 0.021 8.261 8.240 -0.000 0.000 0.454 85 L N 0.307 121.582 121.223 0.086 0.000 2.056 85 L HA 0.275 4.619 4.340 0.008 0.000 0.207 85 L C 2.529 179.426 176.870 0.046 0.000 1.078 85 L CA 1.812 56.699 54.840 0.079 0.000 0.749 85 L CB -0.958 41.163 42.059 0.102 0.000 0.901 85 L HN 0.256 8.486 8.230 -0.000 0.000 0.433 86 M N -0.377 119.251 119.600 0.047 0.000 2.117 86 M HA -0.097 4.388 4.480 0.008 0.000 0.262 86 M C 2.162 178.488 176.300 0.044 0.000 1.065 86 M CA 2.024 57.353 55.300 0.049 0.000 1.114 86 M CB -0.621 32.002 32.600 0.039 0.000 1.361 86 M HN 0.295 8.585 8.290 -0.000 0.000 0.408 87 A N -0.485 122.359 122.820 0.039 0.000 1.930 87 A HA 0.071 4.396 4.320 0.008 0.000 0.217 87 A C 2.336 179.942 177.584 0.037 0.000 1.175 87 A CA 1.843 53.903 52.037 0.038 0.000 0.627 87 A CB -1.327 17.695 19.000 0.037 0.000 0.815 87 A HN 0.618 8.768 8.150 -0.000 0.000 0.443 88 A N -0.750 122.089 122.820 0.032 0.000 1.898 88 A HA 0.161 4.486 4.320 0.008 0.000 0.216 88 A C 2.297 179.877 177.584 -0.007 0.000 1.181 88 A CA 1.923 53.970 52.037 0.016 0.000 0.620 88 A CB -1.025 17.968 19.000 -0.010 0.000 0.819 88 A HN 0.682 8.832 8.150 -0.000 0.000 0.442 89 G N -1.219 107.581 108.800 0.000 0.000 2.510 89 G HA2 0.046 4.011 3.960 0.008 0.000 0.212 89 G HA3 0.046 4.011 3.960 0.008 0.000 0.212 89 G C 0.379 175.319 174.900 0.068 0.000 1.151 89 G CA 0.760 45.882 45.100 0.037 0.000 0.817 89 G HN 0.426 8.716 8.290 -0.000 0.000 0.534 90 D N 0.467 120.906 120.400 0.066 0.000 2.551 90 D HA 0.214 4.859 4.640 0.008 0.000 0.223 90 D C 1.516 177.848 176.300 0.053 0.000 1.144 90 D CA -0.244 53.798 54.000 0.071 0.000 1.025 90 D CB 0.434 41.272 40.800 0.064 0.000 1.085 90 D HN -0.140 8.230 8.370 -0.000 0.000 0.506 91 K N 1.231 121.662 120.400 0.052 0.000 2.155 91 K HA -0.079 4.245 4.320 0.008 0.000 0.203 91 K C 0.976 177.598 176.600 0.037 0.000 1.052 91 K CA 0.874 57.184 56.287 0.040 0.000 0.948 91 K CB -0.052 32.470 32.500 0.037 0.000 0.728 91 K HN 0.509 8.759 8.250 -0.000 0.000 0.448 92 D N -1.531 118.896 120.400 0.044 0.000 2.340 92 D HA 0.090 4.735 4.640 0.008 0.000 0.220 92 D C 0.935 177.253 176.300 0.029 0.000 1.039 92 D CA 0.628 54.650 54.000 0.036 0.000 0.866 92 D CB -0.001 40.825 40.800 0.043 0.000 0.913 92 D HN 0.149 8.519 8.370 -0.000 0.000 0.523 93 G N 1.566 110.385 108.800 0.030 0.000 2.136 93 G HA2 -0.287 3.677 3.960 0.008 0.000 0.242 93 G HA3 -0.287 3.677 3.960 0.008 0.000 0.242 93 G C 0.483 175.389 174.900 0.011 0.000 0.989 93 G CA 0.410 45.522 45.100 0.020 0.000 0.682 93 G HN 0.545 8.835 8.290 -0.000 0.000 0.522 94 D N -0.300 120.106 120.400 0.010 0.000 2.328 94 D HA 0.375 5.019 4.640 0.008 0.000 0.221 94 D C 1.736 178.023 176.300 -0.021 0.000 1.072 94 D CA 0.418 54.408 54.000 -0.016 0.000 0.850 94 D CB -0.524 40.253 40.800 -0.038 0.000 0.922 94 D HN 1.540 9.910 8.370 -0.000 0.000 0.516 95 G N 0.138 108.940 108.800 0.004 0.000 2.143 95 G HA2 -0.288 3.677 3.960 0.008 0.000 0.249 95 G HA3 -0.288 3.677 3.960 0.008 0.000 0.249 95 G C 0.051 174.963 174.900 0.021 0.000 0.981 95 G CA 0.437 45.541 45.100 0.006 0.000 0.665 95 G HN 0.549 8.839 8.290 -0.000 0.000 0.528 96 K N -0.632 119.797 120.400 0.048 0.000 2.509 96 K HA 0.715 5.040 4.320 0.008 0.000 0.266 96 K C -0.695 176.019 176.600 0.189 0.000 0.987 96 K CA -1.237 55.116 56.287 0.111 0.000 0.868 96 K CB 1.824 34.383 32.500 0.099 0.000 1.421 96 K HN -0.017 8.233 8.250 -0.000 0.000 0.444 97 I N 2.148 122.872 120.570 0.257 0.000 2.330 97 I HA 0.299 4.474 4.170 0.008 0.000 0.289 97 I C 0.720 177.086 176.117 0.415 0.000 1.001 97 I CA -0.184 61.299 61.300 0.305 0.000 1.193 97 I CB 0.426 38.616 38.000 0.316 0.000 1.345 97 I HN 0.786 8.996 8.210 -0.000 0.000 0.461 98 G N 4.652 113.639 108.800 0.311 0.000 2.532 98 G HA2 0.447 4.412 3.960 0.008 0.000 0.291 98 G HA3 0.447 4.412 3.960 0.008 0.000 0.291 98 G C 0.969 175.693 174.900 -0.293 0.000 1.349 98 G CA -0.446 44.714 45.100 0.099 0.000 1.038 98 G HN 0.332 8.622 8.290 -0.000 0.000 0.518 99 V N -0.081 119.413 119.914 -0.699 0.000 2.261 99 V HA -0.171 3.954 4.120 0.008 0.000 0.246 99 V C 2.654 178.487 176.094 -0.434 0.000 1.047 99 V CA 2.453 64.129 62.300 -1.039 0.000 1.015 99 V CB -0.628 30.759 31.823 -0.727 0.000 0.642 99 V HN 0.888 9.078 8.190 -0.000 0.000 0.446 100 E N 0.053 120.115 120.200 -0.230 0.000 2.077 100 E HA -0.261 4.093 4.350 0.008 0.000 0.193 100 E C 2.199 178.767 176.600 -0.053 0.000 0.989 100 E CA 1.556 57.890 56.400 -0.111 0.000 0.800 100 E CB -0.079 29.580 29.700 -0.068 0.000 0.746 100 E HN 0.706 9.066 8.360 -0.000 0.000 0.452 101 E N -0.319 119.872 120.200 -0.015 0.000 2.085 101 E HA -0.200 4.155 4.350 0.008 0.000 0.194 101 E C 1.836 178.484 176.600 0.080 0.000 0.994 101 E CA 1.255 57.684 56.400 0.047 0.000 0.801 101 E CB -0.231 29.529 29.700 0.099 0.000 0.743 101 E HN 0.285 8.645 8.360 -0.000 0.000 0.453 102 F N 1.246 121.174 119.950 -0.037 0.000 2.113 102 F HA -0.185 4.346 4.527 0.007 0.000 0.297 102 F C 2.401 178.180 175.800 -0.035 0.000 1.103 102 F CA 1.368 59.385 58.000 0.028 0.000 1.248 102 F CB -0.199 38.898 39.000 0.161 0.000 0.999 102 F HN -0.145 8.155 8.300 -0.000 0.000 0.475 103 S N -0.437 115.250 115.700 -0.021 0.000 2.370 103 S HA -0.209 4.266 4.470 0.008 0.000 0.226 103 S C 1.965 176.486 174.600 -0.133 0.000 1.033 103 S CA 1.854 59.995 58.200 -0.099 0.000 1.011 103 S CB -0.708 62.466 63.200 -0.044 0.000 0.852 103 S HN 0.483 8.793 8.310 -0.000 0.000 0.457 104 T N 2.363 116.868 114.554 -0.083 0.000 2.746 104 T HA -0.017 4.338 4.350 0.008 0.000 0.267 104 T C 1.745 176.412 174.700 -0.054 0.000 1.039 104 T CA 0.896 62.964 62.100 -0.053 0.000 1.142 104 T CB -0.404 68.453 68.868 -0.019 0.000 0.866 104 T HN 0.132 8.372 8.240 -0.000 0.000 0.444 105 L N 1.169 122.340 121.223 -0.086 0.000 2.012 105 L HA -0.082 4.263 4.340 0.008 0.000 0.210 105 L C 2.457 179.316 176.870 -0.019 0.000 1.073 105 L CA 1.525 56.343 54.840 -0.038 0.000 0.748 105 L CB -0.651 41.362 42.059 -0.077 0.000 0.891 105 L HN 0.094 8.324 8.230 -0.000 0.000 0.431 106 V N -0.543 119.189 119.914 -0.302 0.000 2.307 106 V HA -0.255 3.870 4.120 0.008 0.000 0.245 106 V C 2.715 178.756 176.094 -0.089 0.000 1.045 106 V CA 1.497 63.622 62.300 -0.293 0.000 1.024 106 V CB -1.259 30.238 31.823 -0.542 0.000 0.651 106 V HN 0.569 8.759 8.190 -0.000 0.000 0.449 107 A N -0.337 122.432 122.820 -0.085 0.000 1.940 107 A HA -0.261 4.063 4.320 0.008 0.000 0.219 107 A C 2.103 179.688 177.584 0.002 0.000 1.176 107 A CA 1.982 53.999 52.037 -0.034 0.000 0.631 107 A CB -0.455 18.525 19.000 -0.034 0.000 0.814 107 A HN 0.645 8.795 8.150 -0.000 0.000 0.446 108 E N 0.111 120.326 120.200 0.025 0.000 2.481 108 E HA 0.070 4.424 4.350 0.008 0.000 0.195 108 E C 0.433 177.075 176.600 0.070 0.000 1.047 108 E CA -0.088 56.341 56.400 0.049 0.000 0.867 108 E CB 0.111 29.849 29.700 0.064 0.000 0.858 108 E HN 0.499 8.859 8.360 -0.000 0.000 0.513 109 S N 0.000 115.758 115.700 0.097 0.000 2.498 109 S HA 0.000 4.475 4.470 0.008 0.000 0.327 109 S CA 0.000 58.258 58.200 0.096 0.000 1.107 109 S CB 0.000 63.332 63.200 0.220 0.000 0.593 109 S HN 0.000 8.310 8.310 -0.000 0.000 0.517