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 2di9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDVT YDGHPVPGSP YTVEASLPPD PSKVKAHGPG LEGGLVGKPA DATA SEQUENCE EFTIDTKGAG TGGLGLTVEG PCEAKIECSD NGDGTCSVSY LPTKPGEYFV DATA SEQUENCE NILFEEVHIP GSPFKADIEM PFDPSSGPSS G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.215 115.485 115.700 0.001 0.000 2.697 2 S HA 0.467 4.938 4.470 0.000 0.000 0.289 2 S C -1.348 173.252 174.600 0.000 0.000 1.149 2 S CA -0.549 57.651 58.200 0.000 0.000 0.850 2 S CB 1.823 65.024 63.200 0.000 0.000 1.151 2 S HN 0.033 8.344 8.310 0.001 0.000 0.491 3 S N -1.101 114.599 115.700 -0.000 0.000 2.656 3 S HA 0.680 5.150 4.470 -0.001 0.000 0.273 3 S C -1.020 173.579 174.600 -0.001 0.000 1.168 3 S CA -0.864 57.336 58.200 -0.001 0.000 0.817 3 S CB 1.537 64.736 63.200 -0.001 0.000 1.146 3 S HN 0.634 8.943 8.310 -0.001 0.000 0.475 4 G N 0.078 108.877 108.800 -0.002 0.000 3.212 4 G HA2 0.724 4.683 3.960 -0.002 0.000 0.188 4 G HA3 0.724 4.683 3.960 -0.003 0.000 0.188 4 G C -1.819 173.079 174.900 -0.003 0.000 1.254 4 G CA -0.967 44.132 45.100 -0.002 0.000 0.957 4 G HN 0.573 8.862 8.290 -0.002 0.000 0.596 5 S N -1.124 114.574 115.700 -0.003 0.000 2.556 5 S HA 0.310 4.778 4.470 -0.004 0.000 0.280 5 S C -1.599 172.998 174.600 -0.004 0.000 1.141 5 S CA -0.260 57.938 58.200 -0.004 0.000 0.883 5 S CB 1.477 64.675 63.200 -0.004 0.000 1.103 5 S HN 0.684 8.992 8.310 -0.004 0.000 0.453 6 S N 1.350 117.047 115.700 -0.004 0.000 2.588 6 S HA 0.576 5.043 4.470 -0.005 0.000 0.269 6 S C -0.765 173.832 174.600 -0.004 0.000 1.157 6 S CA -1.018 57.179 58.200 -0.005 0.000 0.824 6 S CB 2.002 65.199 63.200 -0.005 0.000 1.126 6 S HN 0.433 8.740 8.310 -0.004 0.000 0.464 7 G N 0.826 109.624 108.800 -0.004 0.000 2.630 7 G HA2 0.048 4.005 3.960 -0.005 0.000 0.223 7 G HA3 0.048 4.006 3.960 -0.005 0.000 0.223 7 G C -1.832 173.066 174.900 -0.003 0.000 1.434 7 G CA -0.161 44.937 45.100 -0.004 0.000 1.057 7 G HN 0.242 8.530 8.290 -0.005 0.000 0.570 8 D N -0.586 119.812 120.400 -0.003 0.000 2.977 8 D HA 0.053 4.696 4.640 0.004 0.000 0.220 8 D C -0.786 175.515 176.300 0.002 0.000 1.267 8 D CA -0.466 53.533 54.000 -0.000 0.000 0.884 8 D CB 1.796 42.593 40.800 -0.005 0.000 1.667 8 D HN -0.150 8.218 8.370 -0.004 0.000 0.536 9 V N -0.662 119.260 119.914 0.014 0.000 2.686 9 V HA 0.234 4.363 4.120 0.014 0.000 0.295 9 V C 0.061 176.172 176.094 0.029 0.000 1.057 9 V CA -0.796 61.518 62.300 0.024 0.000 1.012 9 V CB 0.890 32.736 31.823 0.038 0.000 1.006 9 V HN -0.115 8.087 8.190 0.019 0.000 0.477 10 T N 1.722 116.288 114.554 0.020 0.000 2.885 10 T HA 0.239 4.549 4.350 -0.067 0.000 0.285 10 T C -1.237 173.489 174.700 0.044 0.000 1.019 10 T CA -0.125 61.961 62.100 -0.024 0.000 1.010 10 T CB 1.029 69.860 68.868 -0.062 0.000 1.022 10 T HN -0.029 8.223 8.240 0.021 0.000 0.466 11 Y N 1.848 122.133 120.300 -0.025 0.000 2.609 11 Y HA 0.220 4.758 4.550 -0.021 0.000 0.342 11 Y C -2.046 173.831 175.900 -0.039 0.000 1.058 11 Y CA -1.563 56.522 58.100 -0.026 0.000 1.055 11 Y CB 1.614 40.059 38.460 -0.025 0.000 1.292 11 Y HN -0.085 7.966 8.280 -0.382 0.000 0.476 12 D N 1.161 121.717 120.400 0.261 0.000 2.936 12 D HA 0.248 4.868 4.640 -0.033 0.000 0.238 12 D C -1.092 175.298 176.300 0.150 0.000 1.248 12 D CA 0.106 54.164 54.000 0.096 0.000 0.903 12 D CB 1.991 42.791 40.800 -0.001 0.000 1.544 12 D HN 0.119 8.679 8.370 0.317 0.000 0.543 13 G N 0.901 109.737 108.800 0.059 0.000 2.766 13 G HA2 0.296 4.322 3.960 0.110 0.000 0.288 13 G HA3 0.296 4.314 3.960 0.097 0.000 0.288 13 G C -1.375 173.371 174.900 -0.257 0.000 1.408 13 G CA 0.116 45.229 45.100 0.021 0.000 0.852 13 G HN -0.034 8.263 8.290 0.013 0.000 0.487 14 H N -0.148 118.943 119.070 0.036 0.000 2.717 14 H HA 0.223 4.784 4.556 0.008 0.000 0.366 14 H C -1.822 173.503 175.328 -0.005 0.000 1.132 14 H CA -1.494 54.559 56.048 0.009 0.000 1.180 14 H CB 1.311 31.071 29.762 -0.003 0.000 1.678 14 H HN 0.122 8.509 8.280 0.178 0.000 0.537 15 P HA 0.143 4.574 4.420 0.019 0.000 0.272 15 P C -0.452 176.859 177.300 0.019 0.000 1.230 15 P CA -0.810 62.303 63.100 0.022 0.000 0.788 15 P CB 1.031 32.712 31.700 -0.032 0.000 0.949 16 V N -2.744 117.172 119.914 0.003 0.000 2.928 16 V HA -0.081 4.044 4.120 0.007 0.000 0.307 16 V C -0.237 175.850 176.094 -0.012 0.000 1.105 16 V CA -1.009 61.291 62.300 0.001 0.000 1.223 16 V CB -0.668 31.156 31.823 0.002 0.000 0.930 16 V HN 0.199 8.390 8.190 0.001 0.000 0.499 17 P HA 0.034 4.441 4.420 -0.022 0.000 0.239 17 P C -0.727 176.568 177.300 -0.008 0.000 1.184 17 P CA 0.725 63.817 63.100 -0.014 0.000 0.760 17 P CB 0.399 32.092 31.700 -0.012 0.000 0.884 18 G N -0.397 108.402 108.800 -0.002 0.000 2.695 18 G HA2 0.014 3.983 3.960 0.015 0.000 0.219 18 G HA3 0.014 3.983 3.960 0.014 0.000 0.219 18 G C -0.576 174.335 174.900 0.019 0.000 1.295 18 G CA 0.285 45.391 45.100 0.011 0.000 0.882 18 G HN -0.109 8.072 8.290 -0.004 0.106 0.570 19 S N 2.070 117.782 115.700 0.020 0.000 2.269 19 S HA 0.240 4.754 4.470 0.073 0.000 0.194 19 S C -1.815 172.782 174.600 -0.005 0.000 1.547 19 S CA -2.901 55.326 58.200 0.044 0.000 1.186 19 S CB 1.413 64.657 63.200 0.073 0.000 1.069 19 S HN -0.144 8.174 8.310 0.014 0.000 0.473 20 P HA -0.050 4.308 4.420 -0.103 0.000 0.234 20 P C -1.213 175.949 177.300 -0.231 0.000 1.167 20 P CA 0.759 63.737 63.100 -0.202 0.000 0.763 20 P CB 0.195 31.707 31.700 -0.314 0.000 0.835 21 Y N -2.459 117.853 120.300 0.020 0.000 2.470 21 Y HA 0.005 4.565 4.550 0.017 0.000 0.302 21 Y C -0.257 175.653 175.900 0.016 0.000 1.194 21 Y CA -0.400 57.710 58.100 0.017 0.000 1.271 21 Y CB -0.580 37.889 38.460 0.014 0.000 1.092 21 Y HN -0.448 7.745 8.280 -0.010 0.080 0.513 22 T N -0.066 114.554 114.554 0.109 0.000 2.916 22 T HA 0.210 4.612 4.350 0.087 0.000 0.292 22 T C -0.247 174.482 174.700 0.048 0.000 1.055 22 T CA -1.293 60.854 62.100 0.078 0.000 1.009 22 T CB 2.880 71.788 68.868 0.067 0.000 1.118 22 T HN -0.793 7.371 8.240 0.058 0.110 0.497 23 V N 2.853 122.794 119.914 0.044 0.000 3.602 23 V HA -0.044 4.095 4.120 0.032 0.000 0.289 23 V C -0.165 175.946 176.094 0.030 0.000 1.265 23 V CA 0.167 62.487 62.300 0.034 0.000 1.202 23 V CB -0.478 31.365 31.823 0.034 0.000 1.012 23 V HN 0.252 8.470 8.190 0.047 0.000 0.431 24 E N -6.123 114.095 120.200 0.030 0.000 2.499 24 E HA -0.365 4.002 4.350 0.028 0.000 0.247 24 E C -1.081 175.536 176.600 0.029 0.000 1.257 24 E CA 1.114 57.530 56.400 0.027 0.000 0.717 24 E CB -2.024 27.688 29.700 0.019 0.000 1.264 24 E HN 0.242 8.505 8.360 0.033 0.117 0.407 25 A N -2.561 120.278 122.820 0.032 0.000 2.460 25 A HA 0.109 4.451 4.320 0.037 0.000 0.258 25 A C 0.185 177.791 177.584 0.035 0.000 1.300 25 A CA -0.357 51.700 52.037 0.034 0.000 0.913 25 A CB 0.534 19.553 19.000 0.032 0.000 1.031 25 A HN -0.077 8.044 8.150 0.032 0.049 0.512 26 S N 0.244 115.964 115.700 0.034 0.000 2.497 26 S HA 0.206 4.695 4.470 0.032 0.000 0.176 26 S C -1.404 173.217 174.600 0.035 0.000 1.445 26 S CA -0.376 57.844 58.200 0.033 0.000 1.092 26 S CB -0.460 62.758 63.200 0.030 0.000 1.216 26 S HN -0.260 7.986 8.310 0.033 0.084 0.486 27 L N 2.789 124.037 121.223 0.042 0.000 2.505 27 L HA 0.407 4.772 4.340 0.041 0.000 0.259 27 L C -2.587 174.320 176.870 0.062 0.000 0.952 27 L CA -2.576 52.293 54.840 0.048 0.000 0.840 27 L CB 2.322 44.410 42.059 0.047 0.000 1.358 27 L HN -0.488 7.769 8.230 0.046 0.000 0.409 28 P HA 0.283 4.740 4.420 0.062 0.000 0.271 28 P C -2.100 175.271 177.300 0.120 0.000 1.218 28 P CA -1.595 61.549 63.100 0.072 0.000 0.780 28 P CB -0.423 31.311 31.700 0.057 0.000 0.901 29 P HA -0.074 4.649 4.420 0.504 0.000 0.268 29 P C -1.578 175.892 177.300 0.284 0.000 1.282 29 P CA -0.328 62.970 63.100 0.329 0.000 0.880 29 P CB -0.401 31.409 31.700 0.183 0.000 0.971 30 D N 4.937 125.459 120.400 0.204 0.000 2.467 30 D HA 0.323 5.038 4.640 0.125 0.000 0.220 30 D C -0.456 175.880 176.300 0.060 0.000 1.103 30 D CA -2.667 51.400 54.000 0.112 0.000 0.886 30 D CB 1.340 42.173 40.800 0.054 0.000 1.025 30 D HN 0.336 8.684 8.370 0.176 0.128 0.514 31 P HA -0.143 4.252 4.420 -0.041 0.000 0.217 31 P C 1.511 178.832 177.300 0.035 0.000 1.151 31 P CA 1.606 64.752 63.100 0.078 0.000 0.828 31 P CB 0.475 32.288 31.700 0.188 0.000 0.788 32 S N -2.810 112.922 115.700 0.054 0.000 2.423 32 S HA -0.300 4.203 4.470 0.055 0.000 0.238 32 S C 0.738 175.353 174.600 0.025 0.000 1.028 32 S CA 2.572 60.798 58.200 0.045 0.000 1.000 32 S CB -0.639 62.587 63.200 0.044 0.000 0.797 32 S HN 0.284 8.636 8.310 0.070 0.000 0.487 33 K N -2.414 117.987 120.400 0.001 0.000 2.262 33 K HA 0.019 4.341 4.320 0.003 0.000 0.200 33 K C -0.136 176.441 176.600 -0.039 0.000 1.049 33 K CA -0.809 55.469 56.287 -0.015 0.000 0.979 33 K CB 0.519 33.004 32.500 -0.025 0.000 0.773 33 K HN -0.674 7.528 8.250 -0.003 0.047 0.474 34 V N 1.359 121.225 119.914 -0.081 0.000 2.452 34 V HA -0.292 3.974 4.120 -0.154 -0.239 0.286 34 V C -0.074 176.004 176.094 -0.027 0.000 0.995 34 V CA 1.680 63.911 62.300 -0.116 0.000 1.116 34 V CB -0.499 31.210 31.823 -0.190 0.000 0.954 34 V HN -0.242 7.758 8.190 -0.082 0.141 0.473 35 K N 8.256 128.645 120.400 -0.019 0.000 2.164 35 K HA 0.209 4.571 4.320 0.070 0.000 0.258 35 K C -1.563 175.019 176.600 -0.031 0.000 0.951 35 K CA -2.117 54.191 56.287 0.034 0.000 0.844 35 K CB 2.820 35.375 32.500 0.092 0.000 1.099 35 K HN -0.335 7.888 8.250 -0.045 0.000 0.435 36 A N 3.892 126.672 122.820 -0.066 0.000 2.363 36 A HA 0.628 4.969 4.320 -0.210 -0.147 0.296 36 A C -1.622 175.804 177.584 -0.263 0.000 1.237 36 A CA -1.302 50.575 52.037 -0.268 0.000 0.773 36 A CB 1.956 20.610 19.000 -0.576 0.000 1.153 36 A HN 0.364 8.528 8.150 0.024 0.000 0.473 37 H N 0.483 119.497 119.070 -0.093 0.000 2.771 37 H HA 0.381 4.866 4.556 -0.119 0.000 0.361 37 H C -1.559 173.780 175.328 0.019 0.000 1.108 37 H CA -1.729 54.283 56.048 -0.060 0.000 1.201 37 H CB 2.401 32.155 29.762 -0.013 0.000 1.681 37 H HN 0.403 8.355 8.280 -0.547 0.000 0.534 38 G N -0.511 108.374 108.800 0.142 0.000 2.320 38 G HA2 -0.030 4.048 3.960 0.197 0.000 0.297 38 G HA3 -0.030 4.056 3.960 0.211 0.000 0.297 38 G C -2.496 172.468 174.900 0.107 0.000 1.344 38 G CA 0.108 45.307 45.100 0.164 0.000 0.851 38 G HN -0.248 8.099 8.290 0.095 0.000 0.567 39 P HA 0.037 4.498 4.420 0.069 0.000 0.217 39 P C 1.227 178.591 177.300 0.106 0.000 1.151 39 P CA 1.253 64.404 63.100 0.085 0.000 0.828 39 P CB 0.839 32.578 31.700 0.064 0.000 0.788 40 G N -2.449 106.464 108.800 0.188 0.000 2.501 40 G HA2 -0.258 3.855 3.960 0.255 0.000 0.220 40 G HA3 -0.258 4.102 3.960 0.566 -0.060 0.220 40 G C 0.701 175.703 174.900 0.169 0.000 1.114 40 G CA 1.757 47.049 45.100 0.319 0.000 0.757 40 G HN 0.092 8.516 8.290 0.224 0.000 0.559 41 L N -0.494 120.681 121.223 -0.081 0.000 2.084 41 L HA -0.278 3.868 4.340 -0.323 0.000 0.202 41 L C 1.746 178.602 176.870 -0.023 0.000 1.074 41 L CA 1.943 56.655 54.840 -0.213 0.000 0.757 41 L CB -0.106 41.745 42.059 -0.346 0.000 0.918 41 L HN -0.816 7.234 8.230 -0.032 0.161 0.444 42 E N -1.882 118.329 120.200 0.019 0.000 2.153 42 E HA -0.286 4.083 4.350 0.032 0.000 0.194 42 E C 0.778 177.409 176.600 0.052 0.000 0.988 42 E CA 2.126 58.548 56.400 0.038 0.000 0.811 42 E CB 0.762 30.487 29.700 0.043 0.000 0.746 42 E HN -0.792 7.578 8.360 0.016 0.000 0.466 43 G N -3.071 105.781 108.800 0.086 0.000 2.350 43 G HA2 -0.044 4.015 3.960 0.166 0.000 0.282 43 G HA3 -0.044 4.184 3.960 0.100 -0.208 0.282 43 G C -2.195 172.782 174.900 0.128 0.000 1.314 43 G CA -0.757 44.418 45.100 0.125 0.000 0.915 43 G HN -0.321 8.001 8.290 0.091 0.023 0.499 44 G N -3.376 105.496 108.800 0.120 0.000 2.562 44 G HA2 0.335 4.327 3.960 0.052 0.000 0.190 44 G HA3 0.335 4.312 3.960 0.028 0.000 0.190 44 G C -2.906 172.034 174.900 0.067 0.000 1.196 44 G CA 0.111 45.251 45.100 0.066 0.000 0.986 44 G HN -0.447 7.925 8.290 0.135 0.000 0.512 45 L N -1.133 120.110 121.223 0.034 0.000 2.350 45 L HA 0.942 5.554 4.340 0.063 -0.234 0.260 45 L C 0.365 177.255 176.870 0.033 0.000 1.015 45 L CA -1.769 53.097 54.840 0.044 0.000 0.821 45 L CB 4.422 46.507 42.059 0.044 0.000 1.370 45 L HN -0.063 8.160 8.230 -0.012 0.000 0.416 46 V N 0.173 120.117 119.914 0.050 0.000 2.843 46 V HA -0.377 3.786 4.120 0.072 0.000 0.305 46 V C 0.368 176.476 176.094 0.024 0.000 1.065 46 V CA 1.940 64.272 62.300 0.053 0.000 1.116 46 V CB 0.317 32.176 31.823 0.061 0.000 0.968 46 V HN -0.414 7.806 8.190 0.050 0.000 0.487 47 G N 3.853 112.665 108.800 0.020 0.000 2.309 47 G HA2 -0.368 3.676 3.960 0.004 0.000 0.286 47 G HA3 -0.368 3.599 3.960 0.012 0.000 0.286 47 G C -0.681 174.208 174.900 -0.019 0.000 1.002 47 G CA 0.791 45.893 45.100 0.004 0.000 0.786 47 G HN -0.121 8.190 8.290 0.036 0.000 0.511 48 K N -0.671 119.704 120.400 -0.042 0.000 2.259 48 K HA 0.452 4.742 4.320 -0.051 0.000 0.249 48 K C -2.394 174.121 176.600 -0.142 0.000 0.942 48 K CA -3.370 52.878 56.287 -0.066 0.000 0.816 48 K CB 2.202 34.677 32.500 -0.042 0.000 1.155 48 K HN -0.729 7.440 8.250 -0.040 0.057 0.428 49 P HA 0.063 4.340 4.420 -0.238 0.000 0.271 49 P C -1.544 175.585 177.300 -0.285 0.000 1.220 49 P CA -0.324 62.654 63.100 -0.204 0.000 0.768 49 P CB 0.106 31.729 31.700 -0.129 0.000 0.848 50 A N 4.885 127.402 122.820 -0.506 0.000 2.375 50 A HA 0.445 4.600 4.320 -0.276 0.000 0.295 50 A C -2.093 175.262 177.584 -0.381 0.000 1.066 50 A CA -0.746 50.963 52.037 -0.546 0.000 0.722 50 A CB 2.409 20.854 19.000 -0.924 0.000 1.206 50 A HN 0.146 7.942 8.150 -0.590 0.000 0.435 51 E N 1.949 122.101 120.200 -0.080 0.000 2.445 51 E HA 1.089 5.582 4.350 0.061 -0.107 0.273 51 E C -1.654 175.044 176.600 0.163 0.000 0.961 51 E CA -2.360 54.033 56.400 -0.011 0.000 0.807 51 E CB 3.814 33.413 29.700 -0.168 0.000 1.362 51 E HN -0.011 8.309 8.360 -0.066 0.000 0.453 52 F N -5.291 114.625 119.950 -0.057 0.000 2.754 52 F HA 0.759 5.241 4.527 -0.075 0.000 0.320 52 F C -1.851 173.852 175.800 -0.161 0.000 1.156 52 F CA -2.014 55.925 58.000 -0.101 0.000 0.950 52 F CB 1.845 40.767 39.000 -0.131 0.000 1.388 52 F HN -0.246 7.579 8.300 -0.792 0.000 0.485 53 T N 1.596 116.098 114.554 -0.086 0.000 2.771 53 T HA 0.307 4.512 4.350 -0.241 0.000 0.281 53 T C -1.132 173.353 174.700 -0.358 0.000 0.982 53 T CA 0.180 62.111 62.100 -0.282 0.000 0.978 53 T CB 1.370 70.055 68.868 -0.305 0.000 0.930 53 T HN 0.326 8.455 8.240 -0.013 0.102 0.447 54 I N 7.204 127.627 120.570 -0.245 0.000 2.378 54 I HA 0.505 4.740 4.170 -0.181 -0.173 0.291 54 I C -1.950 174.073 176.117 -0.157 0.000 0.992 54 I CA -1.305 59.889 61.300 -0.177 0.000 1.154 54 I CB 2.688 40.618 38.000 -0.117 0.000 1.315 54 I HN -0.076 7.994 8.210 -0.234 0.000 0.448 55 D N 5.758 126.082 120.400 -0.127 0.000 2.313 55 D HA 0.324 4.916 4.640 -0.080 0.000 0.239 55 D C -0.091 176.132 176.300 -0.128 0.000 1.142 55 D CA 0.462 54.410 54.000 -0.087 0.000 0.847 55 D CB 0.862 41.648 40.800 -0.023 0.000 1.082 55 D HN 0.572 8.867 8.370 -0.124 0.000 0.480 56 T N 1.097 115.571 114.554 -0.134 0.000 2.964 56 T HA 0.296 4.479 4.350 -0.279 0.000 0.250 56 T C 1.658 176.282 174.700 -0.126 0.000 0.982 56 T CA 0.329 62.314 62.100 -0.192 0.000 0.959 56 T CB 1.477 70.232 68.868 -0.188 0.000 1.141 56 T HN -0.312 7.865 8.240 -0.105 0.000 0.494 57 K N 3.308 123.661 120.400 -0.079 0.000 2.077 57 K HA -0.395 3.902 4.320 -0.039 0.000 0.213 57 K C 0.786 177.361 176.600 -0.041 0.000 1.051 57 K CA 3.116 59.374 56.287 -0.048 0.000 0.929 57 K CB -0.179 32.299 32.500 -0.036 0.000 0.715 57 K HN -0.618 7.586 8.250 -0.077 0.000 0.451 58 G N -5.141 103.631 108.800 -0.046 0.000 3.496 58 G HA2 0.188 4.136 3.960 -0.020 0.000 0.273 58 G HA3 0.188 4.132 3.960 -0.026 0.000 0.273 58 G C -1.251 173.620 174.900 -0.049 0.000 1.279 58 G CA -0.765 44.315 45.100 -0.033 0.000 1.041 58 G HN -0.257 8.001 8.290 -0.052 0.001 0.539 59 A N -2.003 120.770 122.820 -0.079 0.000 1.971 59 A HA 0.616 4.986 4.320 -0.075 -0.095 0.200 59 A C -0.916 176.659 177.584 -0.015 0.000 1.658 59 A CA -0.005 51.965 52.037 -0.112 0.000 0.962 59 A CB 2.343 21.143 19.000 -0.333 0.000 1.053 59 A HN -0.087 7.829 8.150 -0.078 0.187 0.533 60 G N -1.775 107.031 108.800 0.011 0.000 2.292 60 G HA2 -0.047 3.956 3.960 0.072 0.000 0.194 60 G HA3 -0.047 4.195 3.960 0.161 -0.186 0.194 60 G C -1.885 173.121 174.900 0.177 0.000 1.329 60 G CA 0.219 45.385 45.100 0.110 0.000 1.100 60 G HN -0.421 7.842 8.290 -0.045 0.000 0.470 61 T N 4.566 119.259 114.554 0.232 0.000 2.912 61 T HA 0.345 4.848 4.350 0.256 0.000 0.299 61 T C -1.375 173.418 174.700 0.154 0.000 1.052 61 T CA -0.416 61.809 62.100 0.210 0.000 0.996 61 T CB 2.249 71.177 68.868 0.100 0.000 1.070 61 T HN -0.225 8.140 8.240 0.208 0.000 0.465 62 G N 2.746 111.597 108.800 0.085 0.000 2.492 62 G HA2 -0.032 3.852 3.960 -0.127 0.000 0.065 62 G HA3 -0.032 3.822 3.960 -0.458 -0.169 0.065 62 G C -2.400 172.372 174.900 -0.212 0.000 0.956 62 G CA 0.290 45.272 45.100 -0.196 0.000 1.223 62 G HN -0.181 8.215 8.290 0.177 0.000 0.511 63 G N -1.139 107.356 108.800 -0.508 0.000 2.720 63 G HA2 0.309 4.251 3.960 -0.030 0.000 0.295 63 G HA3 0.309 4.163 3.960 -0.176 0.000 0.295 63 G C -3.011 171.773 174.900 -0.195 0.000 1.437 63 G CA -0.571 44.398 45.100 -0.218 0.000 0.886 63 G HN -0.177 7.479 8.290 -1.056 0.000 0.509 64 L N 0.899 122.170 121.223 0.080 0.000 2.385 64 L HA 0.871 5.510 4.340 0.197 -0.182 0.273 64 L C -0.680 176.234 176.870 0.073 0.000 0.990 64 L CA -1.027 53.920 54.840 0.178 0.000 0.821 64 L CB 3.724 45.957 42.059 0.289 0.000 1.279 64 L HN 0.150 8.425 8.230 0.074 0.000 0.412 65 G N 6.245 115.074 108.800 0.047 0.000 2.428 65 G HA2 0.300 4.275 3.960 0.025 0.000 0.320 65 G HA3 0.300 4.265 3.960 0.008 0.000 0.320 65 G C -2.483 172.435 174.900 0.029 0.000 1.098 65 G CA -0.831 44.284 45.100 0.024 0.000 0.984 65 G HN 0.772 9.093 8.290 0.052 0.000 0.444 66 L N 6.811 128.061 121.223 0.046 0.000 2.287 66 L HA 0.871 5.504 4.340 0.065 -0.254 0.287 66 L C -0.566 176.341 176.870 0.060 0.000 1.022 66 L CA -0.969 53.910 54.840 0.064 0.000 0.814 66 L CB 2.842 44.953 42.059 0.086 0.000 1.217 66 L HN 0.092 8.348 8.230 0.042 0.000 0.420 67 T N 3.593 118.187 114.554 0.067 0.000 2.921 67 T HA 0.311 4.699 4.350 0.063 0.000 0.297 67 T C -0.974 173.777 174.700 0.085 0.000 1.013 67 T CA -1.443 60.698 62.100 0.069 0.000 0.990 67 T CB 3.030 71.936 68.868 0.064 0.000 1.023 67 T HN -0.088 8.195 8.240 0.071 0.000 0.447 68 V N 6.489 126.452 119.914 0.082 0.000 2.356 68 V HA -0.073 4.107 4.120 0.101 0.000 0.258 68 V C -0.034 176.145 176.094 0.141 0.000 1.065 68 V CA 0.065 62.428 62.300 0.104 0.000 0.935 68 V CB 0.082 31.953 31.823 0.080 0.000 1.061 68 V HN 0.604 8.838 8.190 0.074 0.000 0.484 69 E N 8.595 128.889 120.200 0.156 0.000 2.110 69 E HA 0.096 4.488 4.350 0.070 0.000 0.300 69 E C -0.478 176.186 176.600 0.107 0.000 1.278 69 E CA -0.822 55.639 56.400 0.102 0.000 1.365 69 E CB -1.406 28.325 29.700 0.052 0.000 1.283 69 E HN -0.181 8.290 8.360 0.185 0.000 0.490 70 G N 0.918 109.790 108.800 0.120 0.000 2.667 70 G HA2 0.391 4.442 3.960 -0.019 0.000 0.310 70 G HA3 0.391 4.347 3.960 -0.008 0.000 0.310 70 G C -1.663 173.218 174.900 -0.032 0.000 1.259 70 G CA -2.322 42.784 45.100 0.010 0.000 1.019 70 G HN -0.517 7.805 8.290 0.149 0.058 0.496 71 P HA 0.054 4.445 4.420 -0.048 0.000 0.223 71 P C -0.967 176.331 177.300 -0.003 0.000 1.151 71 P CA 1.256 64.319 63.100 -0.061 0.000 0.787 71 P CB 0.161 31.806 31.700 -0.091 0.000 0.788 72 C N -2.622 116.705 119.300 0.046 0.000 2.967 72 C HA 0.464 4.963 4.460 0.066 0.000 0.372 72 C C -0.957 174.115 174.990 0.136 0.000 1.455 72 C CA -3.277 55.802 59.018 0.101 0.000 1.638 72 C CB 3.051 30.878 27.740 0.144 0.000 2.096 72 C HN -0.869 7.338 8.230 0.036 0.044 0.466 73 E N 1.034 121.306 120.200 0.120 0.000 2.167 73 E HA 0.061 4.477 4.350 0.111 0.000 0.247 73 E C -1.266 175.404 176.600 0.115 0.000 0.961 73 E CA -0.949 55.515 56.400 0.107 0.000 0.797 73 E CB -0.611 29.132 29.700 0.071 0.000 1.182 73 E HN 0.157 8.580 8.360 0.106 0.000 0.437 74 A N 4.759 127.664 122.820 0.143 0.000 2.327 74 A HA 0.094 4.473 4.320 0.098 0.000 0.283 74 A C -0.484 177.151 177.584 0.085 0.000 1.127 74 A CA -0.395 51.706 52.037 0.107 0.000 0.810 74 A CB 1.426 20.466 19.000 0.067 0.000 1.066 74 A HN -0.000 8.257 8.150 0.178 0.000 0.492 75 K N 2.546 122.990 120.400 0.073 0.000 2.258 75 K HA 0.050 4.405 4.320 0.057 0.000 0.264 75 K C -1.302 175.348 176.600 0.083 0.000 1.007 75 K CA -0.175 56.150 56.287 0.063 0.000 0.941 75 K CB 1.350 33.876 32.500 0.043 0.000 0.966 75 K HN 0.048 8.338 8.250 0.067 0.000 0.480 76 I N 3.377 123.988 120.570 0.068 0.000 2.439 76 I HA 0.209 4.450 4.170 0.118 0.000 0.283 76 I C -1.224 174.917 176.117 0.040 0.000 1.023 76 I CA -1.134 60.212 61.300 0.077 0.000 1.100 76 I CB 2.209 40.253 38.000 0.074 0.000 1.238 76 I HN 0.204 8.445 8.210 0.052 0.000 0.445 77 E N 8.648 128.863 120.200 0.024 0.000 2.035 77 E HA 0.319 4.667 4.350 -0.003 0.000 0.271 77 E C -1.423 175.158 176.600 -0.032 0.000 0.953 77 E CA -1.771 54.624 56.400 -0.007 0.000 0.777 77 E CB 0.860 30.548 29.700 -0.020 0.000 1.104 77 E HN 0.859 9.138 8.360 0.038 0.104 0.408 78 C N 4.204 123.487 119.300 -0.029 0.000 2.264 78 C HA 0.305 4.714 4.460 -0.085 0.000 0.324 78 C C -0.811 174.151 174.990 -0.047 0.000 1.267 78 C CA -1.972 57.015 59.018 -0.051 0.000 1.618 78 C CB 0.791 28.512 27.740 -0.032 0.000 2.278 78 C HN 0.447 8.669 8.230 -0.014 0.000 0.499 79 S N 4.626 120.287 115.700 -0.065 0.000 2.549 79 S HA 0.288 4.736 4.470 -0.037 0.000 0.280 79 S C -1.255 173.308 174.600 -0.063 0.000 1.109 79 S CA -1.965 56.204 58.200 -0.052 0.000 0.905 79 S CB 1.812 64.984 63.200 -0.047 0.000 1.081 79 S HN -0.102 8.153 8.310 -0.092 0.000 0.477 80 D N 4.516 124.888 120.400 -0.046 0.000 2.339 80 D HA 0.048 4.650 4.640 -0.063 0.000 0.245 80 D C -0.128 176.135 176.300 -0.062 0.000 1.115 80 D CA -0.084 53.885 54.000 -0.053 0.000 0.917 80 D CB 1.007 41.786 40.800 -0.034 0.000 1.192 80 D HN 0.293 8.643 8.370 -0.033 0.000 0.428 81 N N 1.124 119.775 118.700 -0.082 0.000 2.436 81 N HA 0.018 4.713 4.740 -0.075 0.000 0.178 81 N C 0.601 176.035 175.510 -0.127 0.000 1.026 81 N CA 0.789 53.783 53.050 -0.093 0.000 0.880 81 N CB 1.875 40.300 38.487 -0.104 0.000 1.061 81 N HN -0.059 8.268 8.380 -0.087 0.000 0.434 82 G N -0.549 108.157 108.800 -0.158 0.000 2.307 82 G HA2 -0.297 3.547 3.960 -0.193 0.000 0.210 82 G HA3 -0.297 3.442 3.960 -0.369 0.000 0.210 82 G C -0.510 174.185 174.900 -0.341 0.000 1.005 82 G CA -0.101 44.837 45.100 -0.270 0.000 0.634 82 G HN 0.083 8.296 8.290 -0.127 0.000 0.496 83 D N 2.056 122.302 120.400 -0.257 0.000 2.325 83 D HA 0.096 4.584 4.640 -0.252 0.000 0.234 83 D C -0.043 176.179 176.300 -0.130 0.000 1.122 83 D CA -0.717 53.160 54.000 -0.205 0.000 0.850 83 D CB -0.084 40.623 40.800 -0.154 0.000 0.921 83 D HN 0.121 8.294 8.370 -0.209 0.071 0.513 84 G N -2.983 105.745 108.800 -0.119 0.000 2.132 84 G HA2 -0.299 3.618 3.960 -0.072 0.000 0.228 84 G HA3 -0.299 3.617 3.960 -0.072 0.000 0.228 84 G C -1.948 172.903 174.900 -0.083 0.000 1.000 84 G CA 0.151 45.201 45.100 -0.083 0.000 0.693 84 G HN -0.175 7.923 8.290 -0.139 0.108 0.515 85 T N -5.886 108.611 114.554 -0.094 0.000 2.907 85 T HA 0.680 5.095 4.350 -0.102 -0.127 0.290 85 T C -1.639 172.995 174.700 -0.110 0.000 1.066 85 T CA -2.713 59.326 62.100 -0.103 0.000 1.012 85 T CB 3.216 72.022 68.868 -0.103 0.000 1.184 85 T HN -0.749 7.400 8.240 -0.104 0.028 0.522 86 C N 0.798 120.017 119.300 -0.135 0.000 2.369 86 C HA 0.397 4.786 4.460 -0.119 0.000 0.322 86 C C 0.013 174.873 174.990 -0.217 0.000 1.258 86 C CA -1.212 57.717 59.018 -0.149 0.000 1.487 86 C CB 2.825 30.485 27.740 -0.134 0.000 2.165 86 C HN 0.107 8.247 8.230 -0.150 0.000 0.483 87 S N 5.850 121.434 115.700 -0.193 0.000 2.665 87 S HA 0.281 4.583 4.470 -0.279 0.000 0.230 87 S C -0.723 173.730 174.600 -0.244 0.000 1.326 87 S CA -1.125 56.941 58.200 -0.223 0.000 1.055 87 S CB -0.024 63.086 63.200 -0.149 0.000 1.178 87 S HN 0.568 8.789 8.310 -0.147 0.000 0.489 88 V N 7.311 126.992 119.914 -0.390 0.000 2.407 88 V HA 0.424 4.659 4.120 -0.189 -0.228 0.278 88 V C -0.856 175.075 176.094 -0.273 0.000 1.037 88 V CA -0.503 61.604 62.300 -0.322 0.000 0.900 88 V CB 0.946 32.548 31.823 -0.368 0.000 0.983 88 V HN -0.291 7.560 8.190 -0.564 0.000 0.459 89 S N 6.398 122.028 115.700 -0.116 0.000 2.502 89 S HA 0.782 5.392 4.470 -0.103 -0.201 0.304 89 S C -0.864 173.742 174.600 0.009 0.000 1.097 89 S CA -1.775 56.373 58.200 -0.087 0.000 1.045 89 S CB 2.579 65.706 63.200 -0.121 0.000 1.019 89 S HN 0.742 8.889 8.310 -0.091 0.108 0.481 90 Y N -0.132 120.147 120.300 -0.035 0.000 2.524 90 Y HA 0.888 5.565 4.550 -0.041 -0.151 0.344 90 Y C -2.472 173.382 175.900 -0.076 0.000 1.012 90 Y CA -3.053 55.018 58.100 -0.048 0.000 1.068 90 Y CB 3.240 41.673 38.460 -0.045 0.000 1.249 90 Y HN 0.951 8.934 8.280 -0.318 0.106 0.468 91 L N 1.925 123.168 121.223 0.035 0.000 2.388 91 L HA 0.686 5.096 4.340 -0.154 -0.162 0.267 91 L C -1.729 175.151 176.870 0.015 0.000 0.995 91 L CA -3.069 51.745 54.840 -0.044 0.000 0.864 91 L CB 3.107 45.145 42.059 -0.035 0.000 1.216 91 L HN -0.223 8.079 8.230 0.120 0.000 0.430 92 P HA 0.158 4.527 4.420 -0.085 0.000 0.274 92 P C -1.255 176.092 177.300 0.078 0.000 1.260 92 P CA -0.354 62.721 63.100 -0.041 0.000 0.793 92 P CB 1.519 33.139 31.700 -0.133 0.000 1.048 93 T N -0.953 113.703 114.554 0.170 0.000 2.964 93 T HA 0.165 4.568 4.350 0.088 0.000 0.250 93 T C 0.096 174.878 174.700 0.135 0.000 0.982 93 T CA -0.859 61.318 62.100 0.129 0.000 0.959 93 T CB 1.611 70.550 68.868 0.118 0.000 1.141 93 T HN -0.133 8.283 8.240 0.293 0.000 0.494 94 K N 0.855 121.376 120.400 0.202 0.000 2.502 94 K HA 0.474 4.860 4.320 0.109 0.000 0.257 94 K C -3.007 173.708 176.600 0.191 0.000 0.938 94 K CA -2.796 53.580 56.287 0.148 0.000 0.819 94 K CB 1.997 34.554 32.500 0.096 0.000 1.333 94 K HN -0.750 7.689 8.250 0.315 0.000 0.434 95 P HA -0.040 4.491 4.420 0.184 0.000 0.268 95 P C -1.395 175.945 177.300 0.066 0.000 1.282 95 P CA 0.151 63.323 63.100 0.120 0.000 0.880 95 P CB -0.152 31.588 31.700 0.066 0.000 0.971 96 G N 4.017 112.846 108.800 0.048 0.000 3.508 96 G HA2 0.202 4.144 3.960 -0.030 0.000 0.172 96 G HA3 0.202 4.070 3.960 -0.154 0.000 0.172 96 G C -2.419 172.419 174.900 -0.103 0.000 1.231 96 G CA 0.257 45.314 45.100 -0.072 0.000 1.218 96 G HN -0.385 8.002 8.290 0.161 0.000 0.709 97 E N 0.669 120.705 120.200 -0.274 0.000 2.278 97 E HA 0.591 5.040 4.350 -0.076 -0.144 0.272 97 E C -1.992 174.434 176.600 -0.290 0.000 0.890 97 E CA -0.723 55.580 56.400 -0.161 0.000 0.770 97 E CB 3.234 32.958 29.700 0.041 0.000 1.212 97 E HN -0.124 7.993 8.360 -0.405 0.000 0.415 98 Y N 1.936 122.243 120.300 0.011 0.000 2.331 98 Y HA 0.246 4.902 4.550 0.175 0.000 0.334 98 Y C -1.036 174.836 175.900 -0.047 0.000 0.960 98 Y CA -1.821 56.300 58.100 0.034 0.000 1.130 98 Y CB 2.382 40.774 38.460 -0.114 0.000 1.164 98 Y HN -0.134 8.193 8.280 0.077 0.000 0.458 99 F N 2.861 122.848 119.950 0.060 0.000 2.335 99 F HA 0.107 4.661 4.527 0.045 0.000 0.365 99 F C -0.847 174.983 175.800 0.049 0.000 1.122 99 F CA -1.566 56.459 58.000 0.043 0.000 1.151 99 F CB 0.007 39.023 39.000 0.025 0.000 1.282 99 F HN 0.732 9.398 8.300 0.611 0.000 0.513 100 V N 7.069 127.062 119.914 0.131 0.000 2.381 100 V HA -0.249 4.040 4.120 0.083 -0.120 0.257 100 V C -0.360 175.837 176.094 0.172 0.000 1.057 100 V CA 0.463 62.822 62.300 0.098 0.000 1.013 100 V CB -0.818 30.992 31.823 -0.023 0.000 1.069 100 V HN -0.280 7.944 8.190 0.056 0.000 0.484 101 N N 9.143 127.935 118.700 0.152 0.000 2.399 101 N HA -0.022 4.820 4.740 0.171 0.000 0.259 101 N C -1.676 173.849 175.510 0.026 0.000 1.160 101 N CA 0.435 53.554 53.050 0.116 0.000 0.946 101 N CB 0.396 38.955 38.487 0.119 0.000 1.156 101 N HN 0.090 8.553 8.380 0.138 0.000 0.489 102 I N 3.816 124.405 120.570 0.032 0.000 2.328 102 I HA 0.129 4.323 4.170 0.041 0.000 0.287 102 I C -1.567 174.503 176.117 -0.078 0.000 1.012 102 I CA -0.623 60.696 61.300 0.032 0.000 1.195 102 I CB 0.324 38.399 38.000 0.125 0.000 1.350 102 I HN -0.143 8.131 8.210 0.107 0.000 0.464 103 L N 3.417 124.587 121.223 -0.088 0.000 2.410 103 L HA 0.798 5.279 4.340 -0.037 -0.163 0.270 103 L C -1.953 174.987 176.870 0.116 0.000 0.983 103 L CA -1.404 53.393 54.840 -0.072 0.000 0.822 103 L CB 2.382 44.298 42.059 -0.239 0.000 1.285 103 L HN -0.129 8.079 8.230 -0.037 0.000 0.409 104 F N 4.578 124.518 119.950 -0.016 0.000 2.361 104 F HA 0.397 5.072 4.527 -0.004 -0.151 0.364 104 F C 0.069 175.875 175.800 0.009 0.000 1.120 104 F CA -1.658 56.342 58.000 0.001 0.000 1.102 104 F CB 0.987 39.995 39.000 0.012 0.000 1.183 104 F HN 0.682 9.060 8.300 0.250 0.071 0.476 105 E N 6.617 126.607 120.200 -0.351 0.000 2.416 105 E HA -0.448 3.736 4.350 -0.277 0.000 0.249 105 E C -1.301 175.243 176.600 -0.094 0.000 1.124 105 E CA 0.825 57.056 56.400 -0.281 0.000 0.732 105 E CB -1.733 27.756 29.700 -0.352 0.000 1.286 105 E HN 0.666 8.800 8.360 -0.377 0.000 0.394 106 E N -7.565 112.611 120.200 -0.040 0.000 2.957 106 E HA -0.501 3.865 4.350 0.028 0.000 0.287 106 E C -2.121 174.520 176.600 0.069 0.000 0.976 106 E CA 1.419 57.830 56.400 0.018 0.000 0.907 106 E CB -0.877 28.828 29.700 0.008 0.000 1.456 106 E HN 0.296 8.625 8.360 -0.052 0.000 0.421 107 V N -1.764 118.199 119.914 0.082 0.000 2.409 107 V HA 0.129 4.339 4.120 0.149 0.000 0.290 107 V C -0.898 175.290 176.094 0.156 0.000 1.017 107 V CA -1.412 60.968 62.300 0.134 0.000 0.841 107 V CB 2.050 33.950 31.823 0.129 0.000 1.003 107 V HN -0.469 7.622 8.190 0.060 0.136 0.426 108 H N 8.013 127.134 119.070 0.085 0.000 2.975 108 H HA -0.124 4.641 4.556 0.109 -0.144 0.303 108 H C 0.610 175.997 175.328 0.098 0.000 1.023 108 H CA 1.488 57.590 56.048 0.091 0.000 1.473 108 H CB -0.407 29.393 29.762 0.065 0.000 1.498 108 H HN 0.343 8.836 8.280 0.356 0.000 0.549 109 I N 2.621 123.288 120.570 0.161 0.000 2.836 109 I HA 0.201 4.452 4.170 0.135 0.000 0.285 109 I C -0.893 175.313 176.117 0.149 0.000 1.174 109 I CA -2.364 59.026 61.300 0.150 0.000 1.405 109 I CB -0.039 38.048 38.000 0.145 0.000 1.385 109 I HN 0.211 8.481 8.210 0.100 0.000 0.594 110 P HA 0.007 4.462 4.420 0.059 0.000 0.259 110 P C -0.766 176.573 177.300 0.065 0.000 1.635 110 P CA 0.060 63.205 63.100 0.076 0.000 1.199 110 P CB -1.849 29.889 31.700 0.063 0.000 1.850 111 G N 1.564 110.359 108.800 -0.008 0.000 3.578 111 G HA2 -0.104 3.678 3.960 -0.296 0.000 0.220 111 G HA3 -0.104 3.840 3.960 -0.025 0.000 0.220 111 G C -1.780 172.656 174.900 -0.774 0.000 0.933 111 G CA 0.376 45.324 45.100 -0.253 0.000 0.847 111 G HN 0.035 8.307 8.290 0.007 0.022 0.612 112 S N 2.201 117.805 115.700 -0.160 0.000 2.651 112 S HA 0.464 4.751 4.470 -0.304 0.000 0.291 112 S C -1.031 173.610 174.600 0.067 0.000 1.141 112 S CA -2.463 55.729 58.200 -0.014 0.000 1.027 112 S CB 1.472 64.858 63.200 0.310 0.000 1.043 112 S HN -0.633 7.711 8.310 0.057 0.000 0.530 113 P HA 0.185 4.982 4.420 0.263 -0.219 0.274 113 P C -1.224 176.029 177.300 -0.079 0.000 1.260 113 P CA -0.376 62.825 63.100 0.169 0.000 0.793 113 P CB 0.638 32.530 31.700 0.320 0.000 1.048 114 F N -0.557 119.343 119.950 -0.082 0.000 2.359 114 F HA 0.157 4.595 4.527 -0.148 0.000 0.369 114 F C 0.065 175.685 175.800 -0.301 0.000 1.084 114 F CA -1.213 56.676 58.000 -0.184 0.000 1.096 114 F CB 1.109 39.966 39.000 -0.238 0.000 1.335 114 F HN -0.404 8.136 8.300 0.276 -0.074 0.457 115 K N 6.439 126.625 120.400 -0.356 0.000 2.430 115 K HA -0.228 3.664 4.320 -0.953 -0.144 0.280 115 K C -1.074 175.372 176.600 -0.256 0.000 1.063 115 K CA 0.728 56.653 56.287 -0.604 0.000 1.071 115 K CB 0.030 32.126 32.500 -0.675 0.000 0.899 115 K HN 0.459 8.497 8.250 -0.354 0.000 0.473 116 A N 7.723 130.437 122.820 -0.176 0.000 2.273 116 A HA 0.336 4.888 4.320 -0.013 -0.240 0.315 116 A C -1.730 175.889 177.584 0.058 0.000 1.256 116 A CA -1.703 50.326 52.037 -0.013 0.000 0.851 116 A CB 2.343 21.372 19.000 0.048 0.000 1.172 116 A HN 0.224 8.236 8.150 -0.230 0.000 0.508 117 D N 6.257 126.683 120.400 0.044 0.000 2.336 117 D HA 0.141 4.817 4.640 0.059 0.000 0.249 117 D C -0.914 175.456 176.300 0.116 0.000 1.213 117 D CA -0.515 53.523 54.000 0.064 0.000 0.870 117 D CB 0.986 41.804 40.800 0.030 0.000 1.076 117 D HN -0.230 8.154 8.370 0.024 0.000 0.483 118 I N 6.882 127.553 120.570 0.168 0.000 2.385 118 I HA 0.051 4.464 4.170 0.155 -0.150 0.294 118 I C -0.650 175.536 176.117 0.114 0.000 0.988 118 I CA -1.827 59.581 61.300 0.179 0.000 1.265 118 I CB -0.244 37.934 38.000 0.296 0.000 1.388 118 I HN -0.351 7.966 8.210 0.179 0.000 0.480 119 E N 4.934 125.184 120.200 0.084 0.000 2.299 119 E HA 0.357 4.728 4.350 0.035 0.000 0.260 119 E C -0.996 175.617 176.600 0.022 0.000 0.944 119 E CA -2.300 54.126 56.400 0.043 0.000 0.815 119 E CB 3.459 33.178 29.700 0.033 0.000 1.252 119 E HN 0.550 8.963 8.360 0.089 0.000 0.418 120 M N 1.479 121.062 119.600 -0.029 0.000 2.217 120 M HA 0.087 4.560 4.480 -0.012 0.000 0.354 120 M C -1.613 174.633 176.300 -0.089 0.000 1.225 120 M CA -2.017 53.250 55.300 -0.054 0.000 1.137 120 M CB -0.353 32.196 32.600 -0.086 0.000 1.576 120 M HN 0.122 8.384 8.290 -0.047 0.000 0.461 121 P HA 0.052 4.533 4.420 0.102 0.000 0.271 121 P C -1.486 175.809 177.300 -0.009 0.000 1.216 121 P CA -0.263 62.855 63.100 0.031 0.000 0.776 121 P CB 0.221 31.950 31.700 0.049 0.000 0.881 122 F N 1.005 120.960 119.950 0.009 0.000 2.456 122 F HA -0.131 4.402 4.527 0.009 0.000 0.306 122 F C -0.238 175.566 175.800 0.006 0.000 1.278 122 F CA 0.196 58.200 58.000 0.007 0.000 1.264 122 F CB 0.768 39.772 39.000 0.006 0.000 1.253 122 F HN -0.204 8.367 8.300 0.453 0.000 0.554 123 D N 0.479 121.013 120.400 0.223 0.000 2.175 123 D HA 0.148 4.840 4.640 0.087 0.000 0.248 123 D C -1.489 174.876 176.300 0.108 0.000 1.047 123 D CA -1.937 52.135 54.000 0.120 0.000 0.883 123 D CB 0.080 40.929 40.800 0.081 0.000 1.180 123 D HN -0.136 8.418 8.370 0.307 0.000 0.438 124 P HA -0.017 4.430 4.420 0.044 0.000 0.272 124 P C -0.459 176.863 177.300 0.036 0.000 1.240 124 P CA -0.714 62.413 63.100 0.046 0.000 0.791 124 P CB 0.774 32.494 31.700 0.033 0.000 0.978 125 S N 1.634 117.348 115.700 0.023 0.000 2.430 125 S HA 0.003 4.486 4.470 0.022 0.000 0.282 125 S C -0.305 174.304 174.600 0.015 0.000 1.186 125 S CA 0.744 58.955 58.200 0.017 0.000 1.060 125 S CB 0.005 63.209 63.200 0.008 0.000 0.966 125 S HN 0.010 8.331 8.310 0.019 0.000 0.501 126 S N 3.906 119.616 115.700 0.017 0.000 2.563 126 S HA 0.131 4.607 4.470 0.011 0.000 0.279 126 S C -0.716 173.892 174.600 0.013 0.000 1.155 126 S CA 0.768 58.976 58.200 0.014 0.000 0.928 126 S CB 1.328 64.537 63.200 0.014 0.000 1.107 126 S HN -0.097 8.225 8.310 0.020 0.000 0.462 127 G N 5.456 114.263 108.800 0.010 0.000 3.246 127 G HA2 -0.156 3.810 3.960 0.009 0.000 0.196 127 G HA3 -0.156 3.811 3.960 0.011 0.000 0.196 127 G C -1.929 172.976 174.900 0.008 0.000 2.019 127 G CA 0.646 45.752 45.100 0.010 0.000 1.385 127 G HN 0.110 8.405 8.290 0.009 0.000 0.484 128 P HA 0.145 4.568 4.420 0.006 0.000 0.234 128 P C -0.955 176.348 177.300 0.005 0.000 1.167 128 P CA 0.031 63.135 63.100 0.006 0.000 0.763 128 P CB 0.095 31.799 31.700 0.006 0.000 0.835 129 S N -0.395 115.308 115.700 0.005 0.000 2.580 129 S HA 0.030 4.501 4.470 0.003 0.000 0.274 129 S C 0.219 174.821 174.600 0.003 0.000 1.329 129 S CA -0.737 57.466 58.200 0.004 0.000 1.036 129 S CB 0.978 64.180 63.200 0.004 0.000 0.919 129 S HN -0.624 7.609 8.310 0.006 0.081 0.515 130 S N 3.981 119.682 115.700 0.003 0.000 2.412 130 S HA 0.012 4.484 4.470 0.003 0.000 0.223 130 S C 0.918 175.519 174.600 0.002 0.000 1.048 130 S CA 0.436 58.637 58.200 0.002 0.000 0.954 130 S CB 0.047 63.248 63.200 0.002 0.000 0.840 130 S HN 0.182 8.493 8.310 0.002 0.000 0.503 131 G N 0.000 108.801 108.800 0.002 0.000 5.446 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 131 G CA 0.000 45.101 45.100 0.002 0.000 0.502 131 G HN 0.000 8.291 8.290 0.002 0.000 0.925