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 1wfz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGENP RNVGSLDKTS KNVGTGLVGA PACGDVMKLQ IQVDEKGKIV DATA SEQUENCE DARFKTFGCG SAIASSSLAT EWVKGKTVEE ALTIKNTDIA KELCLPPVKL DATA SEQUENCE HCSMLAEDAI KAALADYKLK QESKSGPSSG 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.109 45.100 0.016 0.000 0.502 2 S N -0.316 115.390 115.700 0.010 0.000 2.365 2 S HA -0.240 4.235 4.470 0.008 0.000 0.225 2 S C 0.690 175.296 174.600 0.011 0.000 1.039 2 S CA 0.913 59.118 58.200 0.008 0.000 1.033 2 S CB 0.187 63.389 63.200 0.003 0.000 0.887 2 S HN -0.115 8.199 8.310 0.008 0.000 0.447 3 S N 2.573 118.279 115.700 0.010 0.000 2.519 3 S HA -0.063 4.413 4.470 0.009 0.000 0.320 3 S C -0.174 174.435 174.600 0.015 0.000 1.179 3 S CA -0.656 57.550 58.200 0.011 0.000 1.173 3 S CB 0.018 63.223 63.200 0.008 0.000 1.224 3 S HN -0.493 7.822 8.310 0.009 0.000 0.542 4 G N 3.387 112.198 108.800 0.019 0.000 2.364 4 G HA2 0.016 3.993 3.960 0.027 0.000 0.267 4 G HA3 0.016 3.995 3.960 0.031 0.000 0.267 4 G C -0.855 174.058 174.900 0.023 0.000 1.233 4 G CA -0.131 44.984 45.100 0.025 0.000 0.885 4 G HN -0.238 8.063 8.290 0.017 0.000 0.490 5 S N 1.331 117.044 115.700 0.023 0.000 2.632 5 S HA 0.027 4.507 4.470 0.016 0.000 0.271 5 S C 0.586 175.200 174.600 0.023 0.000 1.260 5 S CA -0.306 57.906 58.200 0.019 0.000 1.010 5 S CB 1.034 64.243 63.200 0.016 0.000 0.965 5 S HN 0.060 8.385 8.310 0.024 0.000 0.534 6 S N 4.375 120.087 115.700 0.019 0.000 2.461 6 S HA 0.289 4.776 4.470 0.028 0.000 0.322 6 S C -0.446 174.165 174.600 0.017 0.000 1.063 6 S CA -0.238 57.975 58.200 0.021 0.000 1.120 6 S CB 0.130 63.340 63.200 0.018 0.000 0.968 6 S HN 0.291 8.611 8.310 0.016 0.000 0.467 7 G N 3.065 111.876 108.800 0.019 0.000 2.399 7 G HA2 -0.086 3.882 3.960 0.013 0.000 0.256 7 G HA3 -0.086 3.882 3.960 0.013 0.000 0.256 7 G C -2.162 172.747 174.900 0.014 0.000 1.236 7 G CA 0.373 45.482 45.100 0.015 0.000 0.914 7 G HN -0.359 7.944 8.290 0.023 0.000 0.482 8 E N -0.877 119.330 120.200 0.012 0.000 2.325 8 E HA -0.469 3.887 4.350 0.011 0.000 0.232 8 E C -1.284 175.324 176.600 0.013 0.000 1.276 8 E CA 0.004 56.411 56.400 0.012 0.000 0.717 8 E CB -0.812 28.896 29.700 0.013 0.000 1.192 8 E HN -0.020 8.347 8.360 0.011 0.000 0.380 9 N N -0.522 118.184 118.700 0.010 0.000 2.098 9 N HA -0.233 4.508 4.740 0.002 0.000 0.268 9 N C -0.887 174.627 175.510 0.006 0.000 1.238 9 N CA 0.319 53.371 53.050 0.004 0.000 0.822 9 N CB 0.648 39.136 38.487 0.002 0.000 1.063 9 N HN -0.246 8.119 8.380 0.010 0.020 0.471 10 P HA 0.024 4.482 4.420 0.063 0.000 0.306 10 P C -1.637 175.678 177.300 0.026 0.000 1.301 10 P CA -0.095 63.017 63.100 0.020 0.000 0.744 10 P CB 1.266 32.930 31.700 -0.059 0.000 1.400 11 R N -0.061 120.487 120.500 0.081 0.000 2.584 11 R HA 0.038 4.396 4.340 0.030 0.000 0.276 11 R C -1.200 175.173 176.300 0.121 0.000 1.046 11 R CA -0.318 55.827 56.100 0.075 0.000 0.906 11 R CB 1.454 31.798 30.300 0.073 0.000 1.215 11 R HN 0.156 8.532 8.270 0.175 0.000 0.449 12 N N 0.465 119.198 118.700 0.055 0.000 2.756 12 N HA -0.267 4.492 4.740 0.031 0.000 0.248 12 N C -1.855 173.659 175.510 0.008 0.000 1.062 12 N CA 0.857 53.945 53.050 0.062 0.000 0.696 12 N CB -0.770 37.788 38.487 0.119 0.000 0.946 12 N HN 0.362 8.758 8.380 0.027 0.000 0.548 13 V N -5.537 114.305 119.914 -0.119 0.000 2.275 13 V HA 0.439 4.481 4.120 -0.365 -0.140 0.272 13 V C -0.636 175.367 176.094 -0.151 0.000 1.028 13 V CA -1.847 60.285 62.300 -0.280 0.000 0.810 13 V CB 0.885 32.439 31.823 -0.447 0.000 1.043 13 V HN -0.505 7.633 8.190 -0.086 0.000 0.453 14 G N 5.218 113.960 108.800 -0.098 0.000 2.770 14 G HA2 0.053 3.985 3.960 -0.047 0.000 0.298 14 G HA3 0.053 3.995 3.960 -0.029 0.000 0.298 14 G C -1.379 173.506 174.900 -0.026 0.000 1.534 14 G CA -0.145 44.926 45.100 -0.048 0.000 1.046 14 G HN -0.242 7.994 8.290 -0.091 0.000 0.548 15 S N 2.501 118.188 115.700 -0.022 0.000 2.553 15 S HA -0.264 4.205 4.470 -0.000 0.000 0.293 15 S C 0.331 174.937 174.600 0.009 0.000 1.296 15 S CA 1.115 59.315 58.200 0.000 0.000 1.046 15 S CB 0.624 63.833 63.200 0.016 0.000 0.810 15 S HN -0.263 8.031 8.310 -0.028 0.000 0.505 16 L N 3.350 124.583 121.223 0.016 0.000 2.400 16 L HA 0.123 4.472 4.340 0.014 0.000 0.264 16 L C -0.781 176.102 176.870 0.022 0.000 1.061 16 L CA -1.026 53.824 54.840 0.018 0.000 0.799 16 L CB 1.866 43.936 42.059 0.019 0.000 1.240 16 L HN -0.141 8.192 8.230 0.019 -0.092 0.461 17 D N 0.111 120.524 120.400 0.022 0.000 2.433 17 D HA -0.147 4.505 4.640 0.021 0.000 0.274 17 D C 0.619 176.937 176.300 0.030 0.000 1.344 17 D CA 0.931 54.945 54.000 0.024 0.000 0.989 17 D CB -0.156 40.658 40.800 0.023 0.000 1.116 17 D HN 0.255 8.637 8.370 0.020 0.000 0.533 18 K N 5.183 125.600 120.400 0.029 0.000 2.525 18 K HA -0.068 4.276 4.320 0.040 0.000 0.192 18 K C -0.166 176.453 176.600 0.031 0.000 1.029 18 K CA 1.239 57.546 56.287 0.033 0.000 1.029 18 K CB -0.421 32.098 32.500 0.031 0.000 0.814 18 K HN -0.266 7.999 8.250 0.025 0.000 0.503 19 T N -6.011 108.559 114.554 0.027 0.000 3.107 19 T HA 0.023 4.387 4.350 0.022 0.000 0.249 19 T C 0.354 175.071 174.700 0.027 0.000 1.096 19 T CA 0.012 62.126 62.100 0.024 0.000 1.012 19 T CB -0.133 68.746 68.868 0.018 0.000 0.977 19 T HN -0.465 7.713 8.240 0.026 0.077 0.527 20 S N 1.305 117.026 115.700 0.036 0.000 2.758 20 S HA 0.060 4.551 4.470 0.035 0.000 0.292 20 S C -0.212 174.422 174.600 0.056 0.000 1.131 20 S CA -1.010 57.216 58.200 0.043 0.000 0.997 20 S CB 1.745 64.974 63.200 0.047 0.000 1.111 20 S HN -0.789 7.467 8.310 0.038 0.077 0.552 21 K N -0.450 119.990 120.400 0.067 0.000 2.367 21 K HA 0.088 4.448 4.320 0.068 0.000 0.198 21 K C 0.529 177.241 176.600 0.186 0.000 1.132 21 K CA 1.375 57.708 56.287 0.077 0.000 0.941 21 K CB 0.844 33.358 32.500 0.024 0.000 1.052 21 K HN 0.253 8.540 8.250 0.062 0.000 0.507 22 N N -0.963 117.849 118.700 0.187 0.000 2.430 22 N HA -0.255 4.780 4.740 0.492 0.000 0.186 22 N C -1.096 174.551 175.510 0.229 0.000 1.032 22 N CA 2.255 55.474 53.050 0.282 0.000 0.893 22 N CB 0.116 38.690 38.487 0.145 0.000 0.957 22 N HN -0.274 8.178 8.380 0.120 0.000 0.442 23 V N -0.370 119.646 119.914 0.171 0.000 2.378 23 V HA 0.524 4.808 4.120 0.014 -0.155 0.288 23 V C -0.776 175.398 176.094 0.133 0.000 1.016 23 V CA -2.021 60.333 62.300 0.090 0.000 0.840 23 V CB 1.586 33.438 31.823 0.047 0.000 0.994 23 V HN -0.743 7.482 8.190 0.156 0.059 0.431 24 G N 7.217 116.099 108.800 0.137 0.000 2.616 24 G HA2 0.235 4.421 3.960 0.173 0.000 0.268 24 G HA3 0.235 4.493 3.960 0.181 -0.189 0.268 24 G C -1.956 172.995 174.900 0.085 0.000 1.213 24 G CA -0.845 44.346 45.100 0.152 0.000 0.926 24 G HN -0.243 8.083 8.290 0.059 0.000 0.523 25 T N 1.169 115.770 114.554 0.077 0.000 2.937 25 T HA 0.237 4.744 4.350 0.053 -0.125 0.297 25 T C -1.356 173.377 174.700 0.055 0.000 0.991 25 T CA -0.632 61.503 62.100 0.058 0.000 0.990 25 T CB 2.624 71.523 68.868 0.051 0.000 0.991 25 T HN 0.053 8.498 8.240 0.087 -0.153 0.440 26 G N 5.709 114.540 108.800 0.050 0.000 2.782 26 G HA2 0.375 4.363 3.960 0.047 0.000 0.289 26 G HA3 0.375 4.517 3.960 0.046 -0.154 0.289 26 G C -3.161 171.768 174.900 0.047 0.000 1.463 26 G CA -0.499 44.630 45.100 0.047 0.000 1.019 26 G HN 0.946 9.265 8.290 0.049 0.000 0.536 27 L N 7.789 129.040 121.223 0.048 0.000 2.319 27 L HA 0.978 5.587 4.340 0.056 -0.235 0.281 27 L C -0.908 175.992 176.870 0.050 0.000 1.005 27 L CA -1.272 53.599 54.840 0.053 0.000 0.828 27 L CB 2.203 44.296 42.059 0.056 0.000 1.227 27 L HN 0.290 8.547 8.230 0.045 0.000 0.415 28 V N 2.471 122.416 119.914 0.052 0.000 2.447 28 V HA 0.496 4.645 4.120 0.047 0.000 0.292 28 V C -1.878 174.252 176.094 0.060 0.000 1.021 28 V CA -1.776 60.554 62.300 0.050 0.000 0.850 28 V CB 1.819 33.667 31.823 0.042 0.000 1.005 28 V HN 0.536 8.759 8.190 0.054 0.000 0.426 29 G N 5.408 114.245 108.800 0.063 0.000 2.667 29 G HA2 0.364 4.353 3.960 0.086 0.000 0.310 29 G HA3 0.364 4.511 3.960 0.075 -0.142 0.310 29 G C -1.741 173.202 174.900 0.070 0.000 1.259 29 G CA -1.655 43.490 45.100 0.075 0.000 1.019 29 G HN 0.161 8.484 8.290 0.055 0.000 0.496 30 A N -1.057 121.808 122.820 0.075 0.000 2.304 30 A HA 0.607 4.960 4.320 0.056 0.000 0.323 30 A C -1.506 176.085 177.584 0.011 0.000 1.195 30 A CA -3.812 48.256 52.037 0.052 0.000 0.826 30 A CB 0.830 19.868 19.000 0.064 0.000 1.184 30 A HN -0.366 7.804 8.150 0.083 0.030 0.496 31 P HA -0.077 4.343 4.420 -0.000 0.000 0.216 31 P C 0.055 177.337 177.300 -0.030 0.000 1.153 31 P CA 1.913 65.008 63.100 -0.009 0.000 0.844 31 P CB 0.465 32.162 31.700 -0.004 0.000 0.787 32 A N -1.113 121.672 122.820 -0.058 0.000 1.831 32 A HA -0.084 4.203 4.320 -0.055 0.000 0.213 32 A C 1.795 179.316 177.584 -0.105 0.000 1.223 32 A CA 1.700 53.688 52.037 -0.081 0.000 0.604 32 A CB -0.718 18.220 19.000 -0.103 0.000 0.878 32 A HN -0.144 7.969 8.150 -0.061 0.000 0.450 33 C N -2.679 116.505 119.300 -0.194 0.000 2.410 33 C HA -0.170 4.199 4.460 -0.153 0.000 0.281 33 C C 0.782 175.735 174.990 -0.062 0.000 1.318 33 C CA 0.221 59.127 59.018 -0.185 0.000 1.776 33 C CB -1.698 25.809 27.740 -0.387 0.000 1.942 33 C HN 0.098 8.164 8.230 -0.273 0.000 0.508 34 G N 2.896 111.675 108.800 -0.036 0.000 2.422 34 G HA2 -0.323 3.788 3.960 0.009 0.000 0.290 34 G HA3 -0.323 3.639 3.960 0.002 0.000 0.290 34 G C -1.356 173.571 174.900 0.045 0.000 1.059 34 G CA 0.337 45.441 45.100 0.006 0.000 1.242 34 G HN -0.465 7.674 8.290 -0.055 0.119 0.520 35 D N -0.528 119.914 120.400 0.070 0.000 2.374 35 D HA 0.842 5.775 4.640 0.129 -0.216 0.239 35 D C -1.282 175.094 176.300 0.126 0.000 0.991 35 D CA -1.690 52.379 54.000 0.114 0.000 0.960 35 D CB 3.711 44.591 40.800 0.133 0.000 1.284 35 D HN -0.730 7.751 8.370 0.058 -0.077 0.512 36 V N 0.119 120.140 119.914 0.178 0.000 2.439 36 V HA 0.240 4.444 4.120 0.139 0.000 0.277 36 V C -1.789 174.397 176.094 0.154 0.000 1.008 36 V CA -0.906 61.514 62.300 0.199 0.000 0.846 36 V CB 1.431 33.434 31.823 0.300 0.000 1.031 36 V HN 0.032 8.345 8.190 0.206 0.000 0.441 37 M N 8.968 128.621 119.600 0.089 0.000 2.111 37 M HA 0.254 4.891 4.480 -0.006 -0.161 0.351 37 M C -2.180 174.151 176.300 0.053 0.000 1.214 37 M CA -0.959 54.368 55.300 0.045 0.000 1.120 37 M CB 1.137 33.765 32.600 0.047 0.000 1.443 37 M HN -0.235 8.109 8.290 0.090 0.000 0.429 38 K N 8.097 128.516 120.400 0.033 0.000 2.292 38 K HA 0.244 4.600 4.320 0.060 0.000 0.270 38 K C -1.977 174.645 176.600 0.038 0.000 1.062 38 K CA -0.947 55.368 56.287 0.048 0.000 0.916 38 K CB 0.879 33.423 32.500 0.074 0.000 1.166 38 K HN 0.864 8.989 8.250 -0.029 0.108 0.458 39 L N 6.708 127.963 121.223 0.053 0.000 2.331 39 L HA 0.659 5.202 4.340 0.080 -0.156 0.275 39 L C -1.760 175.139 176.870 0.049 0.000 1.022 39 L CA -1.133 53.744 54.840 0.061 0.000 0.812 39 L CB 4.078 46.172 42.059 0.058 0.000 1.257 39 L HN 0.998 9.154 8.230 0.052 0.105 0.435 40 Q N 2.519 122.346 119.800 0.046 0.000 2.280 40 Q HA 0.432 4.927 4.340 0.036 -0.133 0.259 40 Q C -1.858 174.156 176.000 0.024 0.000 0.964 40 Q CA -0.892 54.932 55.803 0.035 0.000 0.844 40 Q CB 3.985 32.742 28.738 0.032 0.000 1.334 40 Q HN 0.402 8.706 8.270 0.056 0.000 0.423 41 I N -0.697 119.876 120.570 0.006 0.000 2.569 41 I HA 0.728 5.053 4.170 -0.008 -0.159 0.296 41 I C -2.115 173.970 176.117 -0.054 0.000 1.028 41 I CA -2.375 58.912 61.300 -0.022 0.000 1.082 41 I CB 3.600 41.576 38.000 -0.039 0.000 1.264 41 I HN 0.007 8.223 8.210 0.010 0.000 0.429 42 Q N 4.701 124.469 119.800 -0.055 0.000 2.331 42 Q HA 0.236 4.542 4.340 -0.057 0.000 0.257 42 Q C -1.258 174.667 176.000 -0.125 0.000 0.957 42 Q CA -1.223 54.541 55.803 -0.065 0.000 0.923 42 Q CB 2.038 30.762 28.738 -0.024 0.000 1.212 42 Q HN 0.556 8.690 8.270 -0.038 0.114 0.443 43 V N 8.823 128.602 119.914 -0.226 0.000 2.481 43 V HA 0.049 4.178 4.120 -0.235 -0.151 0.286 43 V C -0.471 175.558 176.094 -0.107 0.000 1.042 43 V CA 0.235 62.355 62.300 -0.299 0.000 0.928 43 V CB 0.705 32.023 31.823 -0.840 0.000 0.986 43 V HN 0.693 8.643 8.190 -0.227 0.104 0.462 44 D N 5.345 125.708 120.400 -0.061 0.000 2.478 44 D HA 0.066 4.711 4.640 0.009 0.000 0.274 44 D C 1.039 177.359 176.300 0.034 0.000 1.234 44 D CA -0.849 53.149 54.000 -0.003 0.000 1.069 44 D CB 2.592 43.388 40.800 -0.006 0.000 1.113 44 D HN -0.250 8.072 8.370 -0.081 0.000 0.571 45 E N -1.695 118.528 120.200 0.038 0.000 2.110 45 E HA -0.264 4.129 4.350 0.071 0.000 0.193 45 E C 0.748 177.377 176.600 0.048 0.000 0.988 45 E CA 2.116 58.546 56.400 0.050 0.000 0.804 45 E CB -0.279 29.442 29.700 0.035 0.000 0.745 45 E HN 0.303 8.679 8.360 0.027 0.000 0.458 46 K N -2.064 118.354 120.400 0.030 0.000 2.288 46 K HA -0.075 4.261 4.320 0.027 0.000 0.201 46 K C 0.484 177.102 176.600 0.030 0.000 1.048 46 K CA 0.118 56.420 56.287 0.025 0.000 0.956 46 K CB 0.224 32.732 32.500 0.012 0.000 0.746 46 K HN -0.038 8.211 8.250 0.021 0.014 0.461 47 G N -1.816 107.001 108.800 0.027 0.000 2.131 47 G HA2 -0.319 3.657 3.960 0.026 0.000 0.201 47 G HA3 -0.319 3.672 3.960 0.051 0.000 0.201 47 G C -2.030 172.850 174.900 -0.034 0.000 1.000 47 G CA -0.149 44.963 45.100 0.020 0.000 0.680 47 G HN -0.599 7.541 8.290 0.022 0.162 0.514 48 K N -0.665 119.710 120.400 -0.040 0.000 2.164 48 K HA 0.288 4.581 4.320 -0.044 0.000 0.258 48 K C -1.251 175.308 176.600 -0.068 0.000 0.951 48 K CA -2.003 54.257 56.287 -0.045 0.000 0.844 48 K CB 1.866 34.352 32.500 -0.024 0.000 1.099 48 K HN -0.559 7.674 8.250 -0.027 0.000 0.435 49 I N 6.681 127.210 120.570 -0.067 0.000 2.494 49 I HA -0.125 4.152 4.170 -0.101 -0.169 0.289 49 I C 0.478 176.572 176.117 -0.038 0.000 1.106 49 I CA 1.412 62.671 61.300 -0.068 0.000 1.369 49 I CB -1.037 36.932 38.000 -0.051 0.000 1.410 49 I HN 0.439 8.617 8.210 -0.055 0.000 0.523 50 V N 4.081 123.973 119.914 -0.037 0.000 2.949 50 V HA 0.086 4.198 4.120 -0.013 0.000 0.245 50 V C -0.319 175.769 176.094 -0.009 0.000 1.086 50 V CA 0.695 62.984 62.300 -0.018 0.000 1.097 50 V CB 0.568 32.382 31.823 -0.016 0.000 0.762 50 V HN 0.129 8.287 8.190 -0.053 0.000 0.470 51 D N 1.848 122.240 120.400 -0.013 0.000 2.619 51 D HA 0.203 4.847 4.640 0.006 0.000 0.241 51 D C -2.410 173.892 176.300 0.002 0.000 1.087 51 D CA -0.700 53.299 54.000 -0.001 0.000 0.851 51 D CB 3.411 44.211 40.800 0.001 0.000 1.474 51 D HN -0.802 7.552 8.370 -0.026 0.000 0.478 52 A N 2.369 125.201 122.820 0.019 0.000 2.427 52 A HA 0.561 5.047 4.320 0.024 -0.152 0.298 52 A C -2.033 175.587 177.584 0.061 0.000 1.036 52 A CA -0.964 51.092 52.037 0.032 0.000 0.701 52 A CB 2.967 21.986 19.000 0.031 0.000 1.250 52 A HN 0.236 8.400 8.150 0.024 0.000 0.412 53 R N 1.068 121.611 120.500 0.071 0.000 2.621 53 R HA 0.629 5.044 4.340 0.125 0.000 0.284 53 R C -1.997 174.382 176.300 0.132 0.000 0.998 53 R CA -2.160 53.993 56.100 0.088 0.000 0.895 53 R CB 3.382 33.698 30.300 0.026 0.000 1.195 53 R HN 0.376 8.681 8.270 0.057 0.000 0.450 54 F N 0.975 120.888 119.950 -0.061 0.000 2.563 54 F HA 0.759 5.386 4.527 -0.073 -0.144 0.316 54 F C -2.377 173.345 175.800 -0.130 0.000 1.076 54 F CA -2.469 55.478 58.000 -0.088 0.000 0.921 54 F CB 3.630 42.569 39.000 -0.101 0.000 1.209 54 F HN -0.134 8.301 8.300 0.226 0.000 0.462 55 K N 3.073 123.222 120.400 -0.418 0.000 2.690 55 K HA 0.405 4.133 4.320 -0.987 0.000 0.243 55 K C -1.903 174.302 176.600 -0.658 0.000 0.982 55 K CA -1.170 54.711 56.287 -0.676 0.000 0.955 55 K CB 2.463 34.714 32.500 -0.416 0.000 1.185 55 K HN 0.050 8.232 8.250 -0.114 0.000 0.467 56 T N 7.776 121.907 114.554 -0.704 0.000 2.902 56 T HA 0.340 4.684 4.350 -0.299 -0.174 0.283 56 T C -0.849 173.402 174.700 -0.748 0.000 1.009 56 T CA -0.540 61.284 62.100 -0.460 0.000 1.051 56 T CB 1.548 70.365 68.868 -0.085 0.000 0.999 56 T HN 0.043 7.824 8.240 -0.766 0.000 0.474 57 F N 4.741 124.699 119.950 0.013 0.000 2.659 57 F HA 0.138 4.663 4.527 -0.003 0.000 0.342 57 F C -1.011 174.802 175.800 0.022 0.000 1.168 57 F CA -0.836 57.167 58.000 0.005 0.000 1.003 57 F CB 2.311 41.308 39.000 -0.006 0.000 1.267 57 F HN 0.226 8.521 8.300 -0.008 0.000 0.463 58 G N 2.232 111.139 108.800 0.178 0.000 2.249 58 G HA2 -0.203 3.825 3.960 0.112 0.000 0.089 58 G HA3 -0.203 4.014 3.960 0.122 -0.183 0.089 58 G C -1.424 173.531 174.900 0.092 0.000 1.206 58 G CA -0.267 44.906 45.100 0.123 0.000 1.190 58 G HN -0.084 8.305 8.290 0.164 0.000 0.454 59 C N 2.806 122.164 119.300 0.097 0.000 2.657 59 C HA 0.177 4.678 4.460 0.069 0.000 0.404 59 C C 1.971 176.997 174.990 0.061 0.000 1.291 59 C CA -1.664 57.406 59.018 0.086 0.000 2.218 59 C CB 0.863 28.681 27.740 0.130 0.000 2.687 59 C HN -0.126 8.354 8.230 0.116 -0.180 0.634 60 G N 1.167 109.992 108.800 0.041 0.000 2.459 60 G HA2 -0.309 3.665 3.960 0.023 0.000 0.217 60 G HA3 -0.309 3.659 3.960 0.014 0.000 0.217 60 G C 0.855 175.753 174.900 -0.003 0.000 1.183 60 G CA 2.502 47.613 45.100 0.020 0.000 0.776 60 G HN 0.564 8.879 8.290 0.042 0.000 0.552 61 S N 2.939 118.631 115.700 -0.014 0.000 2.432 61 S HA -0.448 3.980 4.470 -0.070 0.000 0.243 61 S C 1.820 176.365 174.600 -0.092 0.000 1.069 61 S CA 3.381 61.542 58.200 -0.066 0.000 1.047 61 S CB -0.337 62.807 63.200 -0.093 0.000 0.854 61 S HN 0.281 8.594 8.310 0.005 0.000 0.474 62 A N 0.421 123.213 122.820 -0.048 0.000 1.874 62 A HA -0.198 4.071 4.320 -0.085 0.000 0.214 62 A C 1.646 179.222 177.584 -0.014 0.000 1.189 62 A CA 2.616 54.631 52.037 -0.037 0.000 0.615 62 A CB -0.616 18.400 19.000 0.027 0.000 0.830 62 A HN -0.664 7.347 8.150 -0.004 0.137 0.443 63 I N 0.285 120.869 120.570 0.023 0.000 2.208 63 I HA -0.472 3.826 4.170 0.214 0.000 0.245 63 I C 1.598 177.739 176.117 0.040 0.000 1.097 63 I CA 3.611 64.975 61.300 0.107 0.000 1.363 63 I CB -0.253 37.793 38.000 0.077 0.000 1.051 63 I HN -0.233 7.912 8.210 0.018 0.076 0.413 64 A N -0.244 122.543 122.820 -0.056 0.000 1.825 64 A HA -0.264 3.972 4.320 -0.140 0.000 0.214 64 A C 2.122 179.552 177.584 -0.257 0.000 1.206 64 A CA 2.878 54.830 52.037 -0.141 0.000 0.609 64 A CB -0.724 18.210 19.000 -0.110 0.000 0.851 64 A HN 0.206 8.326 8.150 -0.040 0.007 0.445 65 S N -0.457 115.108 115.700 -0.224 0.000 2.399 65 S HA -0.507 3.779 4.470 -0.307 0.000 0.235 65 S C 2.563 176.940 174.600 -0.371 0.000 1.063 65 S CA 3.743 61.776 58.200 -0.277 0.000 1.070 65 S CB -0.244 62.832 63.200 -0.208 0.000 0.904 65 S HN -0.403 7.806 8.310 -0.168 0.000 0.456 66 S N 1.303 116.792 115.700 -0.350 0.000 2.336 66 S HA -0.305 3.956 4.470 -0.349 0.000 0.214 66 S C 1.880 175.875 174.600 -1.007 0.000 1.032 66 S CA 3.916 61.827 58.200 -0.482 0.000 1.001 66 S CB -0.022 63.090 63.200 -0.146 0.000 0.953 66 S HN -0.405 7.753 8.310 -0.239 0.008 0.430 67 S N 3.115 117.844 115.700 -1.619 0.000 2.399 67 S HA -0.439 2.462 4.470 -2.616 0.000 0.235 67 S C 1.957 176.087 174.600 -0.784 0.000 1.063 67 S CA 3.199 60.437 58.200 -1.603 0.000 1.070 67 S CB -0.155 62.602 63.200 -0.738 0.000 0.904 67 S HN -0.329 7.212 8.310 -1.282 0.000 0.456 68 L N 0.052 120.884 121.223 -0.651 0.000 2.095 68 L HA -0.167 3.863 4.340 -0.515 0.000 0.204 68 L C 1.207 177.553 176.870 -0.874 0.000 1.080 68 L CA 2.330 56.773 54.840 -0.663 0.000 0.759 68 L CB -0.047 41.617 42.059 -0.658 0.000 0.914 68 L HN -0.078 7.761 8.230 -0.626 0.016 0.439 69 A N -1.738 120.639 122.820 -0.738 0.000 1.845 69 A HA -0.369 3.533 4.320 -0.696 0.000 0.215 69 A C 2.267 179.681 177.584 -0.284 0.000 1.195 69 A CA 3.181 54.896 52.037 -0.537 0.000 0.616 69 A CB -1.030 17.762 19.000 -0.347 0.000 0.832 69 A HN 0.116 7.782 8.150 -0.660 0.088 0.443 70 T N -1.555 112.823 114.554 -0.293 0.000 2.869 70 T HA -0.325 3.991 4.350 -0.057 0.000 0.270 70 T C 1.240 175.894 174.700 -0.076 0.000 1.082 70 T CA 3.273 65.291 62.100 -0.136 0.000 1.123 70 T CB -0.707 68.102 68.868 -0.099 0.000 0.856 70 T HN 0.213 8.089 8.240 -0.428 0.108 0.499 71 E N 0.391 120.507 120.200 -0.140 0.000 2.371 71 E HA -0.125 4.230 4.350 0.008 0.000 0.194 71 E C 1.261 177.970 176.600 0.181 0.000 1.012 71 E CA 1.874 58.266 56.400 -0.014 0.000 0.860 71 E CB -0.226 29.434 29.700 -0.065 0.000 0.811 71 E HN -0.581 7.443 8.360 -0.295 0.159 0.502 72 W N -2.291 118.966 121.300 -0.072 0.000 2.576 72 W HA -0.028 4.602 4.660 -0.050 0.000 0.270 72 W C 1.829 178.321 176.519 -0.045 0.000 1.255 72 W CA 0.133 57.444 57.345 -0.056 0.000 1.314 72 W CB 0.599 30.024 29.460 -0.059 0.000 1.101 72 W HN -0.059 7.980 8.180 0.070 0.184 0.595 73 V N -6.147 113.873 119.914 0.175 0.000 2.667 73 V HA -0.099 4.071 4.120 0.084 0.000 0.252 73 V C 0.065 176.188 176.094 0.050 0.000 1.065 73 V CA 2.174 64.525 62.300 0.085 0.000 1.083 73 V CB -0.661 31.191 31.823 0.048 0.000 0.692 73 V HN -0.604 7.674 8.190 0.148 0.000 0.468 74 K N 0.889 121.323 120.400 0.056 0.000 2.451 74 K HA -0.383 3.949 4.320 0.019 0.000 0.280 74 K C 0.703 177.318 176.600 0.025 0.000 1.020 74 K CA 1.407 57.714 56.287 0.034 0.000 1.008 74 K CB -0.488 32.036 32.500 0.039 0.000 0.917 74 K HN -0.947 7.322 8.250 0.077 0.028 0.478 75 G N 4.858 113.662 108.800 0.008 0.000 2.347 75 G HA2 -0.466 3.492 3.960 -0.004 0.000 0.247 75 G HA3 -0.466 3.495 3.960 0.001 0.000 0.247 75 G C -0.550 174.345 174.900 -0.008 0.000 1.037 75 G CA 0.395 45.494 45.100 -0.001 0.000 0.622 75 G HN 0.199 8.491 8.290 0.003 0.000 0.521 76 K N 0.607 121.004 120.400 -0.005 0.000 2.098 76 K HA 0.194 4.503 4.320 -0.017 0.000 0.244 76 K C -1.168 175.422 176.600 -0.016 0.000 1.014 76 K CA -0.771 55.510 56.287 -0.011 0.000 0.917 76 K CB 1.081 33.578 32.500 -0.005 0.000 1.072 76 K HN -0.455 7.674 8.250 0.007 0.125 0.477 77 T N -3.482 111.062 114.554 -0.017 0.000 2.944 77 T HA 0.197 4.527 4.350 -0.034 0.000 0.284 77 T C 1.316 176.005 174.700 -0.018 0.000 1.010 77 T CA -1.544 60.544 62.100 -0.021 0.000 1.025 77 T CB 1.284 70.146 68.868 -0.011 0.000 1.079 77 T HN -0.111 8.120 8.240 -0.015 0.000 0.516 78 V N -0.960 118.937 119.914 -0.029 0.000 2.453 78 V HA -0.424 3.681 4.120 -0.024 0.000 0.252 78 V C 1.127 177.231 176.094 0.016 0.000 1.068 78 V CA 3.806 66.098 62.300 -0.013 0.000 1.070 78 V CB -1.136 30.684 31.823 -0.004 0.000 0.664 78 V HN -0.290 7.874 8.190 -0.044 0.000 0.461 79 E N -0.470 119.740 120.200 0.017 0.000 2.072 79 E HA -0.317 4.050 4.350 0.027 0.000 0.191 79 E C 2.352 178.959 176.600 0.011 0.000 0.985 79 E CA 3.300 59.712 56.400 0.019 0.000 0.801 79 E CB -0.644 29.066 29.700 0.017 0.000 0.750 79 E HN 0.141 8.482 8.360 0.013 0.026 0.452 80 E N -1.106 119.096 120.200 0.003 0.000 2.051 80 E HA -0.286 4.059 4.350 -0.008 0.000 0.192 80 E C 2.539 179.145 176.600 0.009 0.000 0.991 80 E CA 2.472 58.870 56.400 -0.003 0.000 0.799 80 E CB -0.420 29.272 29.700 -0.014 0.000 0.748 80 E HN -0.835 7.432 8.360 0.001 0.093 0.449 81 A N 0.241 123.072 122.820 0.019 0.000 1.892 81 A HA -0.297 4.056 4.320 0.054 0.000 0.218 81 A C 2.175 179.782 177.584 0.038 0.000 1.188 81 A CA 3.042 55.101 52.037 0.037 0.000 0.631 81 A CB -0.739 18.281 19.000 0.033 0.000 0.822 81 A HN -0.094 8.064 8.150 0.012 0.000 0.447 82 L N -4.928 116.313 121.223 0.031 0.000 2.129 82 L HA -0.255 4.105 4.340 0.035 0.000 0.212 82 L C 1.677 178.563 176.870 0.028 0.000 1.087 82 L CA 2.325 57.184 54.840 0.031 0.000 0.757 82 L CB -1.496 40.581 42.059 0.029 0.000 0.896 82 L HN -0.503 7.740 8.230 0.027 0.004 0.434 83 T N -5.719 108.847 114.554 0.021 0.000 2.896 83 T HA -0.194 4.165 4.350 0.014 0.000 0.263 83 T C 0.703 175.419 174.700 0.025 0.000 1.050 83 T CA 1.299 63.407 62.100 0.015 0.000 1.140 83 T CB 0.661 69.528 68.868 -0.001 0.000 0.877 83 T HN -0.563 7.537 8.240 0.018 0.151 0.457 84 I N 3.949 124.544 120.570 0.043 0.000 2.906 84 I HA -0.442 3.772 4.170 0.073 0.000 0.301 84 I C -0.688 175.479 176.117 0.083 0.000 1.221 84 I CA 1.751 63.101 61.300 0.084 0.000 1.435 84 I CB -0.366 37.721 38.000 0.146 0.000 1.345 84 I HN -0.631 7.495 8.210 0.040 0.108 0.558 85 K N 6.185 126.640 120.400 0.092 0.000 2.211 85 K HA 0.313 4.666 4.320 0.054 0.000 0.237 85 K C 0.515 177.166 176.600 0.085 0.000 1.002 85 K CA -1.301 55.029 56.287 0.071 0.000 0.885 85 K CB 1.716 34.246 32.500 0.050 0.000 1.136 85 K HN -0.459 7.975 8.250 0.105 -0.121 0.448 86 N N 0.825 119.554 118.700 0.048 0.000 2.290 86 N HA -0.250 4.502 4.740 0.020 0.000 0.179 86 N C 1.262 176.790 175.510 0.030 0.000 1.016 86 N CA 3.197 56.263 53.050 0.026 0.000 0.871 86 N CB -0.338 38.152 38.487 0.005 0.000 0.987 86 N HN 0.503 8.905 8.380 0.038 0.000 0.431 87 T N -1.020 113.554 114.554 0.034 0.000 2.620 87 T HA -0.451 3.911 4.350 0.019 0.000 0.267 87 T C 1.445 176.175 174.700 0.050 0.000 1.044 87 T CA 4.126 66.245 62.100 0.032 0.000 1.161 87 T CB -0.440 68.445 68.868 0.029 0.000 0.862 87 T HN 0.136 8.396 8.240 0.033 0.000 0.438 88 D N 0.628 121.080 120.400 0.087 0.000 2.092 88 D HA -0.255 4.444 4.640 0.100 0.000 0.193 88 D C 2.405 178.805 176.300 0.167 0.000 0.994 88 D CA 3.028 57.111 54.000 0.139 0.000 0.828 88 D CB -0.603 40.312 40.800 0.192 0.000 0.963 88 D HN 0.168 8.589 8.370 0.086 0.000 0.450 89 I N 0.171 120.824 120.570 0.138 0.000 2.068 89 I HA -0.603 3.512 4.170 -0.090 0.000 0.238 89 I C 1.662 177.752 176.117 -0.045 0.000 1.046 89 I CA 3.665 64.947 61.300 -0.030 0.000 1.306 89 I CB -0.385 37.533 38.000 -0.137 0.000 1.023 89 I HN -0.922 7.381 8.210 0.156 0.000 0.399 90 A N -1.252 121.546 122.820 -0.036 0.000 1.940 90 A HA -0.474 3.805 4.320 -0.069 0.000 0.221 90 A C 1.622 179.194 177.584 -0.020 0.000 1.190 90 A CA 3.299 55.312 52.037 -0.041 0.000 0.647 90 A CB -0.956 18.026 19.000 -0.029 0.000 0.821 90 A HN 0.006 8.141 8.150 -0.025 0.000 0.457 91 K N -2.956 117.450 120.400 0.010 0.000 2.057 91 K HA -0.344 3.981 4.320 0.009 0.000 0.206 91 K C 1.276 177.891 176.600 0.026 0.000 1.050 91 K CA 2.718 59.017 56.287 0.021 0.000 0.935 91 K CB 0.031 32.554 32.500 0.038 0.000 0.715 91 K HN -0.680 7.487 8.250 0.025 0.098 0.439 92 E N -2.048 118.180 120.200 0.048 0.000 2.058 92 E HA -0.269 4.127 4.350 0.077 0.000 0.194 92 E C 2.893 179.488 176.600 -0.008 0.000 0.997 92 E CA 2.437 58.869 56.400 0.054 0.000 0.801 92 E CB -0.266 29.494 29.700 0.100 0.000 0.746 92 E HN -0.265 8.053 8.360 0.067 0.083 0.450 93 L N -3.128 118.064 121.223 -0.052 0.000 2.395 93 L HA -0.092 4.208 4.340 -0.067 0.000 0.218 93 L C 0.447 177.292 176.870 -0.042 0.000 1.130 93 L CA 0.643 55.442 54.840 -0.068 0.000 0.826 93 L CB -0.670 41.326 42.059 -0.106 0.000 0.941 93 L HN 0.070 8.262 8.230 -0.064 0.000 0.451 94 C N -3.660 115.623 119.300 -0.028 0.000 4.300 94 C HA -0.363 4.121 4.460 -0.012 -0.031 0.304 94 C C -0.310 174.666 174.990 -0.024 0.000 1.367 94 C CA 0.841 59.849 59.018 -0.018 0.000 2.032 94 C CB -2.265 25.469 27.740 -0.010 0.000 1.285 94 C HN -0.306 7.742 8.230 -0.024 0.168 0.737 95 L N -3.252 117.950 121.223 -0.035 0.000 2.399 95 L HA 0.436 4.757 4.340 -0.032 0.000 0.266 95 L C -1.734 175.122 176.870 -0.024 0.000 1.114 95 L CA -2.159 52.658 54.840 -0.037 0.000 0.804 95 L CB -0.178 41.842 42.059 -0.064 0.000 1.146 95 L HN -0.664 7.542 8.230 -0.041 0.000 0.451 96 P HA 0.255 4.675 4.420 -0.001 0.000 0.273 96 P C -1.103 176.198 177.300 0.001 0.000 1.250 96 P CA -1.589 61.510 63.100 -0.002 0.000 0.793 96 P CB -0.884 30.820 31.700 0.006 0.000 1.011 97 P HA -0.074 4.353 4.420 0.011 0.000 0.230 97 P C 0.700 178.020 177.300 0.033 0.000 1.158 97 P CA 1.703 64.812 63.100 0.016 0.000 0.769 97 P CB 0.139 31.847 31.700 0.015 0.000 0.807 98 V N -1.302 118.636 119.914 0.041 0.000 2.725 98 V HA -0.105 4.055 4.120 0.066 0.000 0.247 98 V C -0.292 175.881 176.094 0.132 0.000 1.058 98 V CA 2.032 64.373 62.300 0.069 0.000 1.080 98 V CB 0.398 32.253 31.823 0.053 0.000 0.713 98 V HN -0.371 7.776 8.190 0.030 0.061 0.465 99 K N -1.823 118.625 120.400 0.081 0.000 2.675 99 K HA 0.096 4.551 4.320 0.225 0.000 0.213 99 K C -0.198 176.311 176.600 -0.152 0.000 1.074 99 K CA -1.372 54.931 56.287 0.027 0.000 1.172 99 K CB -2.089 30.398 32.500 -0.022 0.000 0.927 99 K HN -0.671 7.504 8.250 0.039 0.099 0.471 100 L N -0.806 120.404 121.223 -0.022 0.000 2.072 100 L HA -0.355 3.935 4.340 -0.083 0.000 0.205 100 L C 1.060 177.868 176.870 -0.104 0.000 1.079 100 L CA 2.644 57.452 54.840 -0.054 0.000 0.752 100 L CB -0.039 42.028 42.059 0.014 0.000 0.906 100 L HN -0.533 7.649 8.230 0.079 0.096 0.436 101 H N -2.955 116.114 119.070 -0.002 0.000 2.407 101 H HA -0.311 4.246 4.556 0.002 0.000 0.293 101 H C 1.593 176.919 175.328 -0.003 0.000 1.122 101 H CA 2.650 58.698 56.048 0.001 0.000 1.232 101 H CB -1.669 28.095 29.762 0.004 0.000 1.361 101 H HN 0.281 8.708 8.280 0.246 0.000 0.498 102 C N -0.162 118.713 119.300 -0.709 0.000 2.442 102 C HA -0.440 3.874 4.460 -0.242 0.000 0.279 102 C C 1.767 176.640 174.990 -0.195 0.000 1.237 102 C CA 5.109 63.884 59.018 -0.404 0.000 1.722 102 C CB -0.342 27.127 27.740 -0.451 0.000 2.056 102 C HN -0.525 6.932 8.230 -1.253 0.022 0.469 103 S N 0.759 116.350 115.700 -0.182 0.000 2.401 103 S HA -0.418 3.975 4.470 -0.128 0.000 0.236 103 S C 2.126 176.683 174.600 -0.073 0.000 1.058 103 S CA 3.574 61.705 58.200 -0.114 0.000 1.151 103 S CB -0.176 62.974 63.200 -0.083 0.000 1.049 103 S HN -0.579 7.595 8.310 -0.227 0.000 0.432 104 M N -0.619 118.954 119.600 -0.045 0.000 2.108 104 M HA -0.344 4.130 4.480 -0.009 0.000 0.261 104 M C 1.885 178.178 176.300 -0.010 0.000 1.066 104 M CA 3.075 58.367 55.300 -0.013 0.000 1.107 104 M CB -0.500 32.105 32.600 0.008 0.000 1.356 104 M HN -0.798 7.463 8.290 -0.048 0.000 0.406 105 L N 0.601 121.816 121.223 -0.014 0.000 2.051 105 L HA -0.454 3.900 4.340 0.022 0.000 0.214 105 L C 1.349 178.211 176.870 -0.013 0.000 1.076 105 L CA 3.463 58.304 54.840 0.002 0.000 0.758 105 L CB -0.642 41.423 42.059 0.009 0.000 0.890 105 L HN -0.424 7.703 8.230 -0.026 0.087 0.433 106 A N -1.568 121.223 122.820 -0.047 0.000 1.851 106 A HA -0.307 3.976 4.320 -0.061 0.000 0.216 106 A C 2.017 179.581 177.584 -0.033 0.000 1.195 106 A CA 2.967 54.965 52.037 -0.065 0.000 0.622 106 A CB -0.916 18.008 19.000 -0.127 0.000 0.831 106 A HN -0.242 7.864 8.150 -0.066 0.005 0.444 107 E N -0.973 119.215 120.200 -0.020 0.000 2.049 107 E HA -0.431 3.928 4.350 0.015 0.000 0.198 107 E C 1.863 178.472 176.600 0.015 0.000 1.007 107 E CA 3.136 59.541 56.400 0.007 0.000 0.809 107 E CB -0.416 29.293 29.700 0.016 0.000 0.749 107 E HN -0.766 7.576 8.360 -0.029 0.000 0.450 108 D N -0.877 119.532 120.400 0.014 0.000 2.158 108 D HA -0.307 4.348 4.640 0.024 0.000 0.197 108 D C 2.122 178.437 176.300 0.025 0.000 0.995 108 D CA 3.145 57.158 54.000 0.022 0.000 0.846 108 D CB -0.242 40.572 40.800 0.024 0.000 0.941 108 D HN -0.139 8.236 8.370 0.009 0.000 0.456 109 A N -0.632 122.200 122.820 0.021 0.000 1.855 109 A HA -0.329 4.010 4.320 0.033 0.000 0.215 109 A C 1.956 179.557 177.584 0.028 0.000 1.191 109 A CA 3.226 55.279 52.037 0.026 0.000 0.613 109 A CB -0.287 18.726 19.000 0.023 0.000 0.829 109 A HN -0.518 7.535 8.150 0.013 0.105 0.442 110 I N -1.323 119.259 120.570 0.021 0.000 2.068 110 I HA -0.725 3.460 4.170 0.024 0.000 0.238 110 I C 1.939 178.076 176.117 0.034 0.000 1.046 110 I CA 4.293 65.609 61.300 0.026 0.000 1.306 110 I CB -0.359 37.660 38.000 0.031 0.000 1.023 110 I HN -0.201 8.017 8.210 0.012 0.000 0.399 111 K N -1.412 119.009 120.400 0.035 0.000 2.000 111 K HA -0.502 3.843 4.320 0.043 0.000 0.218 111 K C 2.377 179.005 176.600 0.046 0.000 1.053 111 K CA 3.643 59.954 56.287 0.040 0.000 0.946 111 K CB -0.718 31.803 32.500 0.036 0.000 0.723 111 K HN -0.494 7.775 8.250 0.032 0.000 0.446 112 A N -1.757 121.089 122.820 0.043 0.000 1.954 112 A HA -0.399 3.949 4.320 0.045 0.000 0.222 112 A C 2.048 179.667 177.584 0.058 0.000 1.199 112 A CA 2.940 55.005 52.037 0.047 0.000 0.657 112 A CB -1.083 17.942 19.000 0.042 0.000 0.823 112 A HN -0.477 7.696 8.150 0.038 0.000 0.463 113 A N -1.073 121.781 122.820 0.055 0.000 1.824 113 A HA -0.410 3.951 4.320 0.068 0.000 0.215 113 A C 1.681 179.321 177.584 0.093 0.000 1.209 113 A CA 2.914 54.988 52.037 0.062 0.000 0.614 113 A CB -0.598 18.425 19.000 0.039 0.000 0.852 113 A HN -0.444 7.628 8.150 0.047 0.106 0.447 114 L N -1.674 119.595 121.223 0.077 0.000 1.997 114 L HA -0.443 3.961 4.340 0.106 0.000 0.216 114 L C 2.707 179.692 176.870 0.193 0.000 1.074 114 L CA 2.273 57.185 54.840 0.120 0.000 0.763 114 L CB -2.310 39.794 42.059 0.076 0.000 0.890 114 L HN -0.672 7.588 8.230 0.051 0.000 0.434 115 A N -1.109 121.781 122.820 0.117 0.000 1.852 115 A HA -0.504 3.867 4.320 0.086 0.000 0.217 115 A C 1.868 179.505 177.584 0.089 0.000 1.215 115 A CA 3.485 55.576 52.037 0.090 0.000 0.641 115 A CB -1.186 17.850 19.000 0.059 0.000 0.838 115 A HN 0.439 8.642 8.150 0.089 0.000 0.450 116 D N -0.791 119.660 120.400 0.086 0.000 2.157 116 D HA -0.368 4.298 4.640 0.044 0.000 0.191 116 D C 1.792 178.143 176.300 0.085 0.000 1.004 116 D CA 3.351 57.395 54.000 0.073 0.000 0.854 116 D CB -0.103 40.742 40.800 0.075 0.000 0.936 116 D HN -0.389 8.030 8.370 0.082 0.000 0.446 117 Y N 0.332 120.642 120.300 0.015 0.000 2.181 117 Y HA -0.385 4.174 4.550 0.014 0.000 0.288 117 Y C 1.892 177.799 175.900 0.012 0.000 1.146 117 Y CA 3.050 61.159 58.100 0.014 0.000 1.164 117 Y CB 0.036 38.505 38.460 0.016 0.000 0.982 117 Y HN -0.221 8.210 8.280 0.257 0.004 0.515 118 K N -0.706 119.615 120.400 -0.131 0.000 2.057 118 K HA -0.401 3.624 4.320 -0.492 0.000 0.206 118 K C 2.289 178.777 176.600 -0.186 0.000 1.050 118 K CA 3.352 59.502 56.287 -0.228 0.000 0.935 118 K CB -0.157 32.342 32.500 -0.001 0.000 0.715 118 K HN -0.123 8.122 8.250 0.152 0.096 0.439 119 L N -2.098 119.070 121.223 -0.092 0.000 2.051 119 L HA -0.383 4.118 4.340 -0.052 -0.192 0.214 119 L C 2.402 179.217 176.870 -0.093 0.000 1.076 119 L CA 2.892 57.693 54.840 -0.065 0.000 0.758 119 L CB -0.798 41.244 42.059 -0.027 0.000 0.890 119 L HN 0.316 8.520 8.230 -0.044 0.000 0.433 120 K N -4.159 116.163 120.400 -0.130 0.000 2.148 120 K HA -0.223 4.220 4.320 -0.079 -0.170 0.204 120 K C 2.557 179.062 176.600 -0.159 0.000 1.050 120 K CA 2.521 58.733 56.287 -0.125 0.000 0.942 120 K CB -0.497 31.934 32.500 -0.116 0.000 0.724 120 K HN -0.654 7.502 8.250 -0.143 0.008 0.446 121 Q N -2.624 117.025 119.800 -0.253 0.000 2.172 121 Q HA -0.197 4.031 4.340 -0.187 0.000 0.200 121 Q C 2.061 177.988 176.000 -0.123 0.000 0.964 121 Q CA 2.122 57.792 55.803 -0.222 0.000 0.855 121 Q CB -0.221 28.321 28.738 -0.326 0.000 0.918 121 Q HN -0.157 7.768 8.270 -0.333 0.146 0.444 122 E N -2.616 117.521 120.200 -0.104 0.000 2.190 122 E HA -0.050 4.268 4.350 -0.054 0.000 0.191 122 E C 0.373 176.945 176.600 -0.048 0.000 0.978 122 E CA 0.873 57.236 56.400 -0.062 0.000 0.839 122 E CB 1.116 30.786 29.700 -0.049 0.000 0.787 122 E HN -0.208 7.961 8.360 -0.124 0.117 0.473 123 S N 1.158 116.826 115.700 -0.053 0.000 2.664 123 S HA 0.289 4.740 4.470 -0.031 0.000 0.262 123 S C 0.332 174.908 174.600 -0.039 0.000 1.229 123 S CA -1.782 56.396 58.200 -0.038 0.000 1.151 123 S CB 1.032 64.215 63.200 -0.029 0.000 1.054 123 S HN -0.140 8.028 8.310 -0.069 0.101 0.483 124 K N 4.675 125.054 120.400 -0.035 0.000 2.026 124 K HA -0.190 4.214 4.320 -0.038 -0.107 0.208 124 K C 0.174 176.761 176.600 -0.021 0.000 1.048 124 K CA 2.011 58.280 56.287 -0.030 0.000 0.929 124 K CB -0.073 32.412 32.500 -0.024 0.000 0.713 124 K HN 0.221 8.452 8.250 -0.032 0.000 0.439 125 S N -1.248 114.442 115.700 -0.017 0.000 2.542 125 S HA 0.089 4.552 4.470 -0.011 0.000 0.293 125 S C -1.477 173.117 174.600 -0.011 0.000 1.089 125 S CA -0.167 58.026 58.200 -0.011 0.000 0.961 125 S CB 1.487 64.682 63.200 -0.008 0.000 1.062 125 S HN -0.743 7.556 8.310 -0.017 0.000 0.483 126 G N 2.025 110.820 108.800 -0.008 0.000 2.687 126 G HA2 0.401 4.357 3.960 -0.007 0.000 0.291 126 G HA3 0.401 4.357 3.960 -0.007 0.000 0.291 126 G C -2.339 172.559 174.900 -0.004 0.000 1.420 126 G CA -0.736 44.360 45.100 -0.006 0.000 0.796 126 G HN -0.048 8.238 8.290 -0.007 0.000 0.485 127 P HA 0.051 4.470 4.420 -0.001 0.000 0.230 127 P C -1.054 176.246 177.300 -0.000 0.000 1.158 127 P CA 0.109 63.208 63.100 -0.001 0.000 0.769 127 P CB 0.787 32.486 31.700 -0.001 0.000 0.807 128 S N -0.421 115.279 115.700 -0.000 0.000 2.475 128 S HA 0.213 4.684 4.470 0.002 0.000 0.298 128 S C 0.117 174.718 174.600 0.001 0.000 1.119 128 S CA -0.365 57.835 58.200 0.001 0.000 1.085 128 S CB 1.235 64.436 63.200 0.002 0.000 1.028 128 S HN -0.431 7.818 8.310 -0.002 0.060 0.489 129 S N 6.660 122.362 115.700 0.003 0.000 2.748 129 S HA 0.099 4.571 4.470 0.003 0.000 0.241 129 S C 0.018 174.621 174.600 0.006 0.000 1.064 129 S CA -0.207 57.995 58.200 0.003 0.000 0.892 129 S CB 0.850 64.052 63.200 0.003 0.000 0.810 129 S HN 0.302 8.614 8.310 0.003 0.000 0.555 130 G N 0.000 108.804 108.800 0.006 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 130 G CA 0.000 45.105 45.100 0.008 0.000 0.502 130 G HN 0.000 8.293 8.290 0.005 0.000 0.925