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 1wyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAGS ATITYSVLEE TDRGSLVGNL AKDLGLSLRE LITRGAQILS DATA SEQUENCE KGNKQLLQLE QKSGNLLLKE KLDREELcGS TNPcILHFQV LLKSPVQFIQ DATA SEQUENCE GEIQLQDVND HAPEFMEDES GPSSG 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 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.406 115.295 115.700 0.001 0.000 2.542 2 S HA 0.141 4.611 4.470 0.001 0.000 0.276 2 S C -1.861 172.739 174.600 0.001 0.000 1.148 2 S CA 0.282 58.483 58.200 0.001 0.000 0.886 2 S CB 1.488 64.689 63.200 0.001 0.000 1.109 2 S HN -0.046 8.264 8.310 0.001 0.000 0.458 3 S N 2.878 118.578 115.700 0.001 0.000 2.488 3 S HA 0.084 4.555 4.470 0.001 0.000 0.151 3 S C 0.076 174.676 174.600 0.001 0.000 1.401 3 S CA 0.214 58.414 58.200 0.001 0.000 1.221 3 S CB 0.151 63.352 63.200 0.002 0.000 1.407 3 S HN 0.408 8.719 8.310 0.001 0.000 0.406 4 G N 3.691 112.492 108.800 0.001 0.000 2.549 4 G HA2 -0.259 3.702 3.960 0.001 0.000 0.338 4 G HA3 -0.259 3.702 3.960 0.001 0.000 0.338 4 G C -1.209 173.692 174.900 0.001 0.000 1.342 4 G CA 0.121 45.222 45.100 0.001 0.000 0.935 4 G HN -0.026 8.265 8.290 0.001 0.000 0.534 5 S N -1.048 114.653 115.700 0.001 0.000 2.606 5 S HA 0.129 4.599 4.470 0.001 0.000 0.290 5 S C -1.995 172.605 174.600 0.001 0.000 1.103 5 S CA -0.120 58.081 58.200 0.001 0.000 0.870 5 S CB 1.251 64.451 63.200 0.000 0.000 1.077 5 S HN -0.015 8.295 8.310 0.001 0.000 0.448 6 S N 1.784 117.485 115.700 0.001 0.000 2.686 6 S HA 0.650 5.120 4.470 0.000 0.000 0.273 6 S C -2.170 172.431 174.600 0.001 0.000 1.060 6 S CA -0.070 58.130 58.200 0.001 0.000 0.845 6 S CB 1.565 64.766 63.200 0.001 0.000 1.086 6 S HN 0.523 8.833 8.310 0.001 0.000 0.461 7 G N 0.531 109.331 108.800 0.001 0.000 2.220 7 G HA2 0.493 4.454 3.960 0.002 0.000 0.232 7 G HA3 0.493 4.454 3.960 0.001 0.000 0.232 7 G C -2.204 172.696 174.900 0.000 0.000 1.680 7 G CA 0.028 45.129 45.100 0.001 0.000 0.922 7 G HN 0.550 8.841 8.290 0.000 0.000 0.723 8 A N 0.623 123.443 122.820 0.000 0.000 2.602 8 A HA 1.198 5.517 4.320 -0.002 0.000 0.290 8 A C -0.088 177.496 177.584 -0.000 0.000 1.114 8 A CA -0.268 51.769 52.037 -0.001 0.000 0.683 8 A CB 1.963 20.962 19.000 -0.001 0.000 1.281 8 A HN 2.582 10.732 8.150 0.001 0.000 0.416 9 G N 0.063 108.862 108.800 -0.002 0.000 3.305 9 G HA2 0.071 4.030 3.960 -0.002 0.000 0.649 9 G HA3 0.071 4.032 3.960 0.001 0.000 0.649 9 G C -0.542 174.355 174.900 -0.006 0.000 1.255 9 G CA 0.160 45.258 45.100 -0.002 0.000 1.137 9 G HN 0.384 8.672 8.290 -0.004 0.000 0.535 10 S N 2.983 118.676 115.700 -0.011 0.000 2.371 10 S HA -0.046 4.414 4.470 -0.016 0.000 0.219 10 S C 0.554 175.140 174.600 -0.025 0.000 1.040 10 S CA 0.547 58.736 58.200 -0.019 0.000 0.958 10 S CB 0.632 63.816 63.200 -0.027 0.000 0.860 10 S HN 0.178 8.482 8.310 -0.011 0.000 0.487 11 A N 1.120 123.925 122.820 -0.025 0.000 2.584 11 A HA -0.099 4.357 4.320 -0.063 -0.174 0.239 11 A C -0.436 177.143 177.584 -0.008 0.000 1.043 11 A CA 0.947 52.966 52.037 -0.029 0.000 0.756 11 A CB 0.525 19.518 19.000 -0.011 0.000 0.963 11 A HN -0.359 7.779 8.150 -0.020 0.000 0.511 12 T N 2.806 117.354 114.554 -0.010 0.000 3.018 12 T HA 0.099 4.460 4.350 0.019 0.000 0.246 12 T C -0.250 174.483 174.700 0.055 0.000 1.026 12 T CA -0.157 61.954 62.100 0.019 0.000 1.081 12 T CB 1.190 70.066 68.868 0.014 0.000 0.970 12 T HN 0.435 8.652 8.240 -0.039 0.000 0.475 13 I N 1.468 122.086 120.570 0.081 0.000 2.689 13 I HA 0.261 4.520 4.170 0.147 0.000 0.299 13 I C -2.282 173.970 176.117 0.225 0.000 1.059 13 I CA -1.347 60.060 61.300 0.180 0.000 1.055 13 I CB 3.622 41.796 38.000 0.289 0.000 1.243 13 I HN -0.893 7.338 8.210 0.035 0.000 0.425 14 T N -0.540 114.167 114.554 0.256 0.000 2.949 14 T HA 0.325 4.937 4.350 0.290 -0.088 0.300 14 T C -1.085 173.796 174.700 0.302 0.000 0.988 14 T CA -1.421 60.831 62.100 0.254 0.000 0.993 14 T CB 1.399 70.344 68.868 0.129 0.000 0.984 14 T HN -0.060 8.306 8.240 0.211 0.000 0.442 15 Y N 6.243 126.602 120.300 0.099 0.000 2.458 15 Y HA 0.195 4.763 4.550 0.029 0.000 0.322 15 Y C -0.676 175.238 175.900 0.024 0.000 1.259 15 Y CA -0.376 57.751 58.100 0.045 0.000 1.302 15 Y CB 3.916 42.389 38.460 0.022 0.000 1.314 15 Y HN 0.652 9.131 8.280 0.524 0.116 0.509 16 S N -0.378 115.381 115.700 0.099 0.000 2.605 16 S HA 0.876 5.625 4.470 0.068 -0.239 0.308 16 S C -1.360 173.270 174.600 0.051 0.000 1.113 16 S CA -0.973 57.257 58.200 0.051 0.000 1.049 16 S CB 2.062 65.257 63.200 -0.009 0.000 1.001 16 S HN 0.462 8.785 8.310 0.022 0.000 0.480 17 V N 2.201 122.145 119.914 0.049 0.000 3.023 17 V HA 0.364 4.496 4.120 0.021 0.000 0.294 17 V C -1.430 174.677 176.094 0.022 0.000 1.324 17 V CA -1.200 61.120 62.300 0.033 0.000 0.979 17 V CB 3.593 35.441 31.823 0.042 0.000 1.093 17 V HN 0.376 8.596 8.190 0.051 0.000 0.434 18 L N 6.274 127.504 121.223 0.012 0.000 2.247 18 L HA -0.083 4.264 4.340 0.012 0.000 0.174 18 L C 0.620 177.496 176.870 0.009 0.000 0.990 18 L CA 1.667 56.513 54.840 0.010 0.000 0.956 18 L CB -0.107 41.955 42.059 0.006 0.000 1.315 18 L HN 0.129 8.364 8.230 0.009 0.000 0.522 19 E N -4.671 115.533 120.200 0.007 0.000 2.399 19 E HA -0.131 4.221 4.350 0.004 0.000 0.205 19 E C 0.114 176.715 176.600 0.001 0.000 0.906 19 E CA 1.308 57.711 56.400 0.005 0.000 0.998 19 E CB 0.388 30.093 29.700 0.008 0.000 1.002 19 E HN 0.138 8.502 8.360 0.007 0.000 0.501 20 E N -2.125 118.076 120.200 0.002 0.000 2.394 20 E HA 0.025 4.374 4.350 -0.001 0.000 0.191 20 E C -0.891 175.708 176.600 -0.003 0.000 1.044 20 E CA -1.168 55.232 56.400 -0.000 0.000 0.939 20 E CB -0.857 28.843 29.700 0.001 0.000 1.089 20 E HN -0.192 8.170 8.360 0.003 0.000 0.456 21 T N 1.889 116.441 114.554 -0.004 0.000 2.819 21 T HA -0.330 4.017 4.350 -0.004 0.000 0.282 21 T C -0.443 174.252 174.700 -0.009 0.000 1.013 21 T CA 2.185 64.282 62.100 -0.006 0.000 1.159 21 T CB -0.077 68.786 68.868 -0.009 0.000 1.007 21 T HN -0.320 7.829 8.240 -0.003 0.090 0.514 22 D N 3.703 124.098 120.400 -0.008 0.000 2.358 22 D HA -0.109 4.527 4.640 -0.008 0.000 0.244 22 D C -0.085 176.208 176.300 -0.012 0.000 1.163 22 D CA -0.254 53.741 54.000 -0.008 0.000 0.945 22 D CB 2.045 42.841 40.800 -0.007 0.000 1.152 22 D HN 0.226 8.592 8.370 -0.007 0.000 0.451 23 R N 0.183 120.676 120.500 -0.012 0.000 2.347 23 R HA -0.267 4.062 4.340 -0.018 0.000 0.304 23 R C 0.533 176.825 176.300 -0.014 0.000 1.072 23 R CA 0.639 56.730 56.100 -0.014 0.000 0.980 23 R CB -0.665 29.627 30.300 -0.012 0.000 0.986 23 R HN 0.204 8.468 8.270 -0.010 0.000 0.448 24 G N 2.855 111.645 108.800 -0.017 0.000 2.141 24 G HA2 -0.431 3.518 3.960 -0.019 0.000 0.231 24 G HA3 -0.431 3.521 3.960 -0.014 0.000 0.231 24 G C -0.802 174.089 174.900 -0.015 0.000 0.984 24 G CA -0.245 44.845 45.100 -0.016 0.000 0.660 24 G HN 0.262 8.441 8.290 -0.021 0.098 0.525 25 S N 0.548 116.239 115.700 -0.015 0.000 2.562 25 S HA 0.160 4.624 4.470 -0.010 0.000 0.275 25 S C -0.118 174.476 174.600 -0.010 0.000 1.281 25 S CA -0.326 57.867 58.200 -0.011 0.000 1.045 25 S CB 1.312 64.506 63.200 -0.010 0.000 0.962 25 S HN -0.667 7.599 8.310 -0.017 0.034 0.503 26 L N 7.093 128.313 121.223 -0.006 0.000 2.456 26 L HA 0.195 4.777 4.340 0.003 -0.240 0.277 26 L C -0.001 176.880 176.870 0.019 0.000 1.124 26 L CA 0.329 55.170 54.840 0.002 0.000 0.880 26 L CB -0.283 41.773 42.059 -0.004 0.000 1.192 26 L HN 0.421 8.646 8.230 -0.008 0.000 0.463 27 V N 5.688 125.631 119.914 0.049 0.000 2.346 27 V HA -0.175 3.989 4.120 0.075 0.000 0.244 27 V C 0.006 176.220 176.094 0.200 0.000 1.037 27 V CA 2.277 64.648 62.300 0.118 0.000 1.029 27 V CB 0.564 32.430 31.823 0.071 0.000 0.663 27 V HN 0.927 9.018 8.190 0.034 0.120 0.454 28 G N -6.763 102.169 108.800 0.220 0.000 2.320 28 G HA2 -0.012 3.835 3.960 -0.189 0.000 0.296 28 G HA3 -0.012 3.452 3.960 -0.827 0.000 0.296 28 G C -3.193 171.729 174.900 0.036 0.000 1.306 28 G CA -0.534 44.491 45.100 -0.125 0.000 0.836 28 G HN -0.919 7.513 8.290 0.237 0.000 0.517 29 N N -0.566 118.025 118.700 -0.180 0.000 2.473 29 N HA 0.600 5.580 4.740 0.043 -0.214 0.291 29 N C -0.528 175.044 175.510 0.104 0.000 1.083 29 N CA -0.555 52.485 53.050 -0.017 0.000 0.951 29 N CB 2.193 40.643 38.487 -0.062 0.000 1.164 29 N HN 0.186 8.333 8.380 -0.388 0.000 0.480 30 L N 2.482 123.797 121.223 0.153 0.000 2.519 30 L HA 0.119 4.624 4.340 0.276 0.000 0.194 30 L C 0.583 177.509 176.870 0.092 0.000 1.072 30 L CA 2.654 57.603 54.840 0.181 0.000 0.845 30 L CB 0.785 42.931 42.059 0.145 0.000 1.138 30 L HN -0.373 7.918 8.230 0.100 0.000 0.487 31 A N -3.233 119.620 122.820 0.054 0.000 1.969 31 A HA -0.299 4.040 4.320 0.032 0.000 0.218 31 A C 1.080 178.676 177.584 0.021 0.000 1.169 31 A CA 2.988 55.043 52.037 0.030 0.000 0.635 31 A CB -0.848 18.162 19.000 0.017 0.000 0.810 31 A HN 0.182 8.361 8.150 0.049 0.000 0.445 32 K N -4.381 116.027 120.400 0.014 0.000 2.314 32 K HA -0.188 4.131 4.320 -0.002 0.000 0.198 32 K C 1.806 178.402 176.600 -0.006 0.000 1.045 32 K CA 2.299 58.584 56.287 -0.003 0.000 0.988 32 K CB -0.211 32.279 32.500 -0.017 0.000 0.783 32 K HN -0.038 8.210 8.250 0.018 0.012 0.484 33 D N 0.257 120.661 120.400 0.007 0.000 2.077 33 D HA -0.216 4.405 4.640 -0.033 0.000 0.193 33 D C 1.932 178.247 176.300 0.025 0.000 0.989 33 D CA 2.759 56.763 54.000 0.008 0.000 0.831 33 D CB -0.237 40.602 40.800 0.063 0.000 0.979 33 D HN -0.308 7.938 8.370 0.027 0.140 0.449 34 L N -2.029 119.221 121.223 0.046 0.000 2.456 34 L HA -0.136 4.227 4.340 0.039 0.000 0.224 34 L C 1.174 178.057 176.870 0.021 0.000 1.148 34 L CA 1.365 56.228 54.840 0.038 0.000 0.825 34 L CB 0.037 42.124 42.059 0.046 0.000 0.937 34 L HN -0.436 7.831 8.230 0.062 0.000 0.450 35 G N -3.255 105.554 108.800 0.014 0.000 2.143 35 G HA2 -0.409 3.643 3.960 0.001 0.000 0.249 35 G HA3 -0.409 3.553 3.960 0.005 0.000 0.249 35 G C -0.255 174.649 174.900 0.007 0.000 0.981 35 G CA 0.241 45.344 45.100 0.006 0.000 0.665 35 G HN -0.176 8.014 8.290 0.015 0.110 0.528 36 L N -1.668 119.562 121.223 0.011 0.000 2.482 36 L HA 0.247 4.591 4.340 0.006 0.000 0.242 36 L C -0.931 175.942 176.870 0.005 0.000 1.210 36 L CA -0.671 54.175 54.840 0.009 0.000 0.819 36 L CB 0.864 42.930 42.059 0.011 0.000 1.203 36 L HN -0.558 7.638 8.230 0.017 0.044 0.495 37 S N -1.758 113.943 115.700 0.003 0.000 2.549 37 S HA 0.163 4.633 4.470 0.000 0.000 0.297 37 S C 1.130 175.730 174.600 -0.000 0.000 1.115 37 S CA -2.450 55.750 58.200 0.000 0.000 1.059 37 S CB 1.416 64.615 63.200 -0.001 0.000 1.046 37 S HN -0.126 8.185 8.310 0.002 0.000 0.506 38 L N 6.324 127.547 121.223 -0.001 0.000 2.010 38 L HA -0.341 3.999 4.340 -0.001 0.000 0.219 38 L C 1.816 178.684 176.870 -0.004 0.000 1.077 38 L CA 3.883 58.721 54.840 -0.002 0.000 0.773 38 L CB -0.504 41.553 42.059 -0.003 0.000 0.892 38 L HN 0.626 8.855 8.230 -0.002 0.000 0.436 39 R N -1.589 118.908 120.500 -0.004 0.000 2.115 39 R HA -0.584 3.752 4.340 -0.006 0.000 0.239 39 R C 1.979 178.275 176.300 -0.007 0.000 1.133 39 R CA 4.318 60.414 56.100 -0.005 0.000 0.935 39 R CB -0.460 29.837 30.300 -0.005 0.000 0.853 39 R HN -0.171 8.097 8.270 -0.004 0.000 0.433 40 E N -0.818 119.379 120.200 -0.005 0.000 2.097 40 E HA -0.272 4.074 4.350 -0.007 0.000 0.196 40 E C 2.901 179.495 176.600 -0.010 0.000 1.000 40 E CA 3.614 60.011 56.400 -0.006 0.000 0.804 40 E CB -0.869 28.829 29.700 -0.003 0.000 0.740 40 E HN -0.484 7.811 8.360 -0.004 0.063 0.454 41 L N -1.258 119.961 121.223 -0.007 0.000 2.156 41 L HA -0.260 4.072 4.340 -0.013 0.000 0.208 41 L C 2.130 178.990 176.870 -0.016 0.000 1.095 41 L CA 3.108 57.941 54.840 -0.010 0.000 0.770 41 L CB -0.385 41.673 42.059 -0.003 0.000 0.914 41 L HN 0.028 8.159 8.230 -0.004 0.096 0.439 42 I N 0.122 120.684 120.570 -0.013 0.000 2.235 42 I HA -0.261 4.082 4.170 -0.017 -0.183 0.241 42 I C 3.358 179.464 176.117 -0.017 0.000 1.085 42 I CA 3.871 65.162 61.300 -0.015 0.000 1.378 42 I CB 0.491 38.485 38.000 -0.011 0.000 1.076 42 I HN 0.684 8.647 8.210 -0.010 0.242 0.415 43 T N 0.941 115.486 114.554 -0.015 0.000 2.653 43 T HA -0.485 3.857 4.350 -0.013 0.000 0.268 43 T C 1.651 176.338 174.700 -0.022 0.000 1.035 43 T CA 4.058 66.149 62.100 -0.015 0.000 1.154 43 T CB -0.309 68.552 68.868 -0.012 0.000 0.862 43 T HN 0.620 8.727 8.240 -0.012 0.125 0.441 44 R N -0.835 119.649 120.500 -0.027 0.000 2.335 44 R HA 0.117 4.434 4.340 -0.038 0.000 0.223 44 R C 0.329 176.597 176.300 -0.054 0.000 0.940 44 R CA -0.631 55.445 56.100 -0.040 0.000 1.086 44 R CB -0.134 30.141 30.300 -0.042 0.000 1.073 44 R HN -0.489 7.767 8.270 -0.023 0.000 0.504 45 G N -0.101 108.675 108.800 -0.041 0.000 2.193 45 G HA2 -0.449 3.546 3.960 -0.033 0.000 0.232 45 G HA3 -0.449 3.485 3.960 -0.044 0.000 0.232 45 G C -1.723 173.141 174.900 -0.060 0.000 0.628 45 G CA 0.502 45.575 45.100 -0.044 0.000 1.056 45 G HN 0.398 8.416 8.290 -0.031 0.253 0.328 46 A N 7.202 129.995 122.820 -0.046 0.000 2.252 46 A HA 0.903 5.451 4.320 -0.072 -0.272 0.309 46 A C -0.922 176.641 177.584 -0.035 0.000 1.285 46 A CA -1.057 50.953 52.037 -0.046 0.000 0.900 46 A CB 2.031 21.015 19.000 -0.025 0.000 1.157 46 A HN 0.202 8.255 8.150 -0.033 0.077 0.536 47 Q N 1.997 121.774 119.800 -0.039 0.000 2.552 47 Q HA 0.357 4.681 4.340 -0.026 0.000 0.289 47 Q C -1.837 174.160 176.000 -0.005 0.000 1.097 47 Q CA -2.841 52.948 55.803 -0.024 0.000 0.812 47 Q CB 3.034 31.760 28.738 -0.020 0.000 1.460 47 Q HN -0.022 8.214 8.270 -0.057 0.000 0.452 48 I N -0.134 120.430 120.570 -0.011 0.000 2.359 48 I HA 0.255 4.454 4.170 0.049 0.000 0.294 48 I C -0.551 175.597 176.117 0.051 0.000 0.987 48 I CA -2.291 59.009 61.300 0.001 0.000 1.225 48 I CB -0.261 37.675 38.000 -0.107 0.000 1.366 48 I HN 0.291 8.487 8.210 -0.022 0.000 0.466 49 L N 8.680 129.981 121.223 0.130 0.000 2.295 49 L HA 0.236 4.633 4.340 0.095 0.000 0.281 49 L C -1.548 175.411 176.870 0.150 0.000 1.018 49 L CA -0.943 53.977 54.840 0.134 0.000 0.841 49 L CB 1.164 43.324 42.059 0.167 0.000 1.218 49 L HN 0.257 8.615 8.230 0.213 0.000 0.424 50 S N 2.427 118.186 115.700 0.099 0.000 2.733 50 S HA 0.334 4.890 4.470 0.143 0.000 0.294 50 S C -1.243 173.406 174.600 0.083 0.000 1.149 50 S CA -1.387 56.870 58.200 0.095 0.000 1.034 50 S CB 1.235 64.455 63.200 0.033 0.000 1.015 50 S HN 0.329 8.680 8.310 0.070 0.000 0.486 51 K N 5.197 125.671 120.400 0.122 0.000 2.985 51 K HA -0.329 4.064 4.320 0.122 0.000 0.599 51 K C -0.356 176.285 176.600 0.067 0.000 2.574 51 K CA 0.972 57.320 56.287 0.102 0.000 1.987 51 K CB 0.074 32.624 32.500 0.084 0.000 2.747 51 K HN 0.554 8.909 8.250 0.175 0.000 0.148 52 G N -0.488 108.343 108.800 0.051 0.000 2.434 52 G HA2 -0.218 3.765 3.960 0.039 0.000 0.214 52 G HA3 -0.218 3.759 3.960 0.028 0.000 0.214 52 G C -0.802 174.117 174.900 0.033 0.000 1.202 52 G CA 0.792 45.914 45.100 0.037 0.000 0.788 52 G HN 0.344 8.664 8.290 0.050 0.000 0.539 53 N N -0.049 118.668 118.700 0.029 0.000 2.400 53 N HA -0.017 4.736 4.740 0.022 0.000 0.288 53 N C -1.330 174.193 175.510 0.022 0.000 1.024 53 N CA -0.559 52.505 53.050 0.023 0.000 0.894 53 N CB 0.410 38.908 38.487 0.018 0.000 1.173 53 N HN -0.398 7.999 8.380 0.029 0.000 0.487 54 K N -1.924 118.486 120.400 0.017 0.000 6.826 54 K HA -0.383 3.943 4.320 0.009 0.000 0.788 54 K C -1.792 174.816 176.600 0.014 0.000 2.287 54 K CA 0.369 56.663 56.287 0.013 0.000 1.704 54 K CB 0.323 32.829 32.500 0.010 0.000 2.053 54 K HN 0.373 8.633 8.250 0.016 0.000 0.296 55 Q N -0.283 119.521 119.800 0.007 0.000 2.222 55 Q HA 0.221 4.806 4.340 0.012 -0.237 0.252 55 Q C -0.451 175.540 176.000 -0.015 0.000 0.926 55 Q CA -1.026 54.779 55.803 0.002 0.000 0.899 55 Q CB 1.409 30.148 28.738 0.002 0.000 1.250 55 Q HN 0.008 8.281 8.270 0.005 0.000 0.441 56 L N 1.452 122.658 121.223 -0.027 0.000 2.685 56 L HA 0.108 4.428 4.340 -0.034 0.000 0.233 56 L C -1.289 175.540 176.870 -0.070 0.000 1.173 56 L CA -0.043 54.770 54.840 -0.045 0.000 0.961 56 L CB 0.354 42.382 42.059 -0.052 0.000 1.217 56 L HN 0.391 8.607 8.230 -0.025 0.000 0.478 57 L N -2.880 118.300 121.223 -0.072 0.000 2.465 57 L HA 0.566 5.026 4.340 -0.102 -0.182 0.257 57 L C -1.590 175.235 176.870 -0.075 0.000 0.988 57 L CA -1.393 53.384 54.840 -0.104 0.000 0.827 57 L CB 4.696 46.645 42.059 -0.183 0.000 1.397 57 L HN -0.749 7.364 8.230 -0.051 0.086 0.410 58 Q N -0.000 119.754 119.800 -0.076 0.000 2.526 58 Q HA 0.201 4.513 4.340 -0.048 0.000 0.238 58 Q C -1.695 174.274 176.000 -0.052 0.000 0.866 58 Q CA -0.774 54.998 55.803 -0.052 0.000 0.801 58 Q CB 3.780 32.496 28.738 -0.036 0.000 1.380 58 Q HN 0.706 8.834 8.270 -0.089 0.089 0.446 59 L N 8.146 129.338 121.223 -0.053 0.000 2.407 59 L HA 0.062 4.539 4.340 -0.043 -0.163 0.282 59 L C 0.714 177.568 176.870 -0.026 0.000 1.110 59 L CA -0.254 54.561 54.840 -0.042 0.000 0.863 59 L CB -0.002 42.031 42.059 -0.043 0.000 1.207 59 L HN 0.365 8.563 8.230 -0.053 0.000 0.454 60 E N 6.661 126.848 120.200 -0.021 0.000 2.171 60 E HA -0.272 4.068 4.350 -0.016 0.000 0.197 60 E C 0.327 176.919 176.600 -0.013 0.000 0.997 60 E CA 1.444 57.835 56.400 -0.016 0.000 0.810 60 E CB 0.030 29.723 29.700 -0.013 0.000 0.738 60 E HN 0.232 8.579 8.360 -0.022 0.000 0.467 61 Q N -5.341 114.452 119.800 -0.012 0.000 2.503 61 Q HA -0.356 3.979 4.340 -0.008 0.000 0.267 61 Q C -0.935 175.060 176.000 -0.008 0.000 1.030 61 Q CA 0.971 56.768 55.803 -0.010 0.000 1.041 61 Q CB -1.270 27.460 28.738 -0.013 0.000 1.406 61 Q HN 0.477 8.727 8.270 -0.012 0.013 0.524 62 K N -4.550 115.845 120.400 -0.007 0.000 2.286 62 K HA 0.139 4.455 4.320 -0.007 0.000 0.203 62 K C 0.128 176.725 176.600 -0.006 0.000 1.078 62 K CA 0.517 56.800 56.287 -0.007 0.000 0.957 62 K CB 0.648 33.143 32.500 -0.008 0.000 1.018 62 K HN 0.200 8.423 8.250 -0.008 0.023 0.484 63 S N -3.738 111.958 115.700 -0.006 0.000 2.666 63 S HA 0.140 4.606 4.470 -0.006 0.000 0.239 63 S C -0.579 174.019 174.600 -0.002 0.000 1.031 63 S CA 0.278 58.474 58.200 -0.005 0.000 1.015 63 S CB 2.240 65.436 63.200 -0.008 0.000 0.981 63 S HN -0.400 8.118 8.310 -0.006 -0.211 0.547 64 G N 0.549 109.349 108.800 0.001 0.000 2.401 64 G HA2 -0.300 3.666 3.960 0.011 0.000 0.283 64 G HA3 -0.300 3.667 3.960 0.012 0.000 0.283 64 G C -2.805 172.106 174.900 0.018 0.000 1.117 64 G CA 0.135 45.241 45.100 0.010 0.000 1.051 64 G HN -0.170 8.120 8.290 -0.001 0.000 0.510 65 N N -1.083 117.625 118.700 0.013 0.000 2.295 65 N HA 0.464 5.384 4.740 0.038 -0.157 0.293 65 N C -1.632 173.888 175.510 0.015 0.000 1.040 65 N CA -1.105 51.958 53.050 0.021 0.000 0.840 65 N CB 3.220 41.710 38.487 0.004 0.000 1.468 65 N HN -0.580 7.802 8.380 0.004 0.000 0.478 66 L N 3.395 124.644 121.223 0.042 0.000 2.361 66 L HA 0.162 4.466 4.340 -0.061 0.000 0.278 66 L C -1.403 175.449 176.870 -0.031 0.000 1.113 66 L CA 0.454 55.279 54.840 -0.025 0.000 0.849 66 L CB 0.838 42.851 42.059 -0.077 0.000 1.155 66 L HN 0.846 9.035 8.230 0.112 0.107 0.452 67 L N 4.051 125.244 121.223 -0.051 0.000 2.329 67 L HA 0.496 4.992 4.340 -0.030 -0.174 0.279 67 L C -0.442 176.395 176.870 -0.056 0.000 1.014 67 L CA -2.659 52.157 54.840 -0.041 0.000 0.814 67 L CB 1.518 43.559 42.059 -0.030 0.000 1.257 67 L HN -0.122 7.964 8.230 -0.062 0.107 0.424 68 L N 1.606 122.801 121.223 -0.046 0.000 2.371 68 L HA 0.041 4.509 4.340 -0.066 -0.168 0.272 68 L C 0.682 177.529 176.870 -0.037 0.000 1.124 68 L CA -0.153 54.658 54.840 -0.049 0.000 0.816 68 L CB 0.516 42.551 42.059 -0.040 0.000 1.129 68 L HN -0.079 8.130 8.230 -0.035 0.000 0.448 69 K N 2.506 122.884 120.400 -0.038 0.000 1.980 69 K HA -0.245 4.060 4.320 -0.025 0.000 0.208 69 K C 0.021 176.609 176.600 -0.020 0.000 1.043 69 K CA 2.095 58.366 56.287 -0.027 0.000 0.938 69 K CB 0.542 33.028 32.500 -0.024 0.000 0.724 69 K HN -0.073 8.032 8.250 -0.045 0.118 0.438 70 E N -4.668 115.520 120.200 -0.020 0.000 2.446 70 E HA 0.120 4.462 4.350 -0.013 0.000 0.269 70 E C -1.962 174.629 176.600 -0.015 0.000 0.977 70 E CA -1.323 55.069 56.400 -0.014 0.000 0.854 70 E CB 1.379 31.072 29.700 -0.010 0.000 1.545 70 E HN -0.640 7.706 8.360 -0.023 0.000 0.448 71 K N 1.824 122.218 120.400 -0.011 0.000 2.378 71 K HA -0.142 4.171 4.320 -0.011 0.000 0.288 71 K C 0.359 176.954 176.600 -0.009 0.000 1.057 71 K CA 0.046 56.327 56.287 -0.010 0.000 0.971 71 K CB 0.088 32.584 32.500 -0.006 0.000 0.975 71 K HN 0.035 8.280 8.250 -0.009 0.000 0.475 72 L N 7.932 129.148 121.223 -0.012 0.000 2.453 72 L HA -0.214 4.118 4.340 -0.014 0.000 0.283 72 L C 0.111 176.978 176.870 -0.005 0.000 1.284 72 L CA 0.508 55.341 54.840 -0.011 0.000 0.822 72 L CB -0.677 41.373 42.059 -0.015 0.000 1.081 72 L HN 0.153 8.375 8.230 -0.014 0.000 0.562 73 D N -0.639 119.760 120.400 -0.001 0.000 3.206 73 D HA 0.052 4.693 4.640 0.002 0.000 0.267 73 D C 0.476 176.780 176.300 0.006 0.000 1.506 73 D CA 1.253 55.255 54.000 0.003 0.000 1.173 73 D CB 1.395 42.199 40.800 0.006 0.000 1.141 73 D HN 0.155 8.524 8.370 -0.002 0.000 0.350 74 R N -3.702 116.803 120.500 0.009 0.000 3.533 74 R HA -0.077 4.269 4.340 0.010 0.000 0.028 74 R C -0.501 175.811 176.300 0.019 0.000 0.822 74 R CA 0.977 57.084 56.100 0.012 0.000 3.036 74 R CB -0.144 30.163 30.300 0.011 0.000 0.845 74 R HN -0.418 7.859 8.270 0.010 0.000 0.535 75 E N 1.125 121.337 120.200 0.020 0.000 2.118 75 E HA -0.365 4.154 4.350 0.027 -0.152 0.195 75 E C 1.683 178.305 176.600 0.036 0.000 0.992 75 E CA 2.622 59.037 56.400 0.025 0.000 0.804 75 E CB -0.323 29.389 29.700 0.020 0.000 0.741 75 E HN 0.317 8.687 8.360 0.016 0.000 0.458 76 E N -2.107 118.112 120.200 0.032 0.000 2.086 76 E HA -0.271 4.106 4.350 0.045 0.000 0.200 76 E C 0.864 177.505 176.600 0.069 0.000 1.012 76 E CA 2.205 58.630 56.400 0.043 0.000 0.812 76 E CB -0.280 29.437 29.700 0.029 0.000 0.743 76 E HN 0.226 8.594 8.360 0.024 0.006 0.453 77 L N -4.737 116.516 121.223 0.049 0.000 2.208 77 L HA 0.013 4.407 4.340 0.091 0.000 0.196 77 L C 0.825 177.750 176.870 0.092 0.000 1.130 77 L CA 1.957 56.831 54.840 0.057 0.000 0.791 77 L CB 1.113 43.166 42.059 -0.012 0.000 0.969 77 L HN -0.458 7.711 8.230 0.030 0.079 0.468 78 c N -9.069 109.564 118.600 0.054 0.000 3.284 78 c HA 0.223 4.830 4.570 0.062 0.000 0.460 78 c C -0.318 173.792 174.090 0.034 0.000 1.398 78 c CA -0.683 55.677 56.329 0.052 0.000 2.314 78 c CB 1.539 44.081 42.510 0.052 0.000 2.865 78 c HN -0.210 8.041 8.230 0.035 0.000 0.490 79 G N 4.070 112.886 108.800 0.026 0.000 2.515 79 G HA2 -0.413 3.557 3.960 0.016 0.000 0.208 79 G HA3 -0.413 3.532 3.960 0.019 0.026 0.208 79 G C 0.037 174.949 174.900 0.019 0.000 0.737 79 G CA 0.887 45.998 45.100 0.020 0.000 0.987 79 G HN 0.060 8.364 8.290 0.025 0.000 0.307 80 S N 2.317 118.027 115.700 0.018 0.000 1.476 80 S HA -0.437 4.043 4.470 0.015 0.000 0.242 80 S C 0.008 174.619 174.600 0.019 0.000 0.711 80 S CA 2.169 60.379 58.200 0.016 0.000 1.268 80 S CB -0.428 62.780 63.200 0.014 0.000 1.523 80 S HN 0.534 8.855 8.310 0.017 0.000 0.510 81 T N 5.952 120.518 114.554 0.021 0.000 2.882 81 T HA -0.236 4.125 4.350 0.019 0.000 0.330 81 T C -1.644 173.071 174.700 0.025 0.000 1.075 81 T CA 2.724 64.838 62.100 0.022 0.000 1.129 81 T CB 0.533 69.417 68.868 0.025 0.000 1.071 81 T HN -0.155 8.024 8.240 0.021 0.074 0.531 82 N N 1.679 120.393 118.700 0.023 0.000 2.404 82 N HA 0.141 4.947 4.740 0.026 -0.049 0.297 82 N C -1.200 174.326 175.510 0.027 0.000 1.163 82 N CA -2.425 50.640 53.050 0.024 0.000 0.864 82 N CB 0.574 39.073 38.487 0.019 0.000 1.247 82 N HN -0.341 8.051 8.380 0.020 0.000 0.510 83 P HA -0.020 4.416 4.420 0.026 0.000 0.233 83 P C -1.166 176.155 177.300 0.035 0.000 1.167 83 P CA -0.325 62.793 63.100 0.030 0.000 0.770 83 P CB 0.140 31.858 31.700 0.030 0.000 0.837 84 c N -2.732 115.894 118.600 0.042 0.000 4.478 84 c HA -0.261 4.339 4.570 0.050 0.000 0.323 84 c C -2.120 172.000 174.090 0.050 0.000 1.096 84 c CA -0.578 55.778 56.329 0.044 0.000 2.444 84 c CB -1.545 40.985 42.510 0.033 0.000 1.238 84 c HN -0.081 8.131 8.230 0.045 0.045 0.673 85 I N -0.062 120.548 120.570 0.066 0.000 2.498 85 I HA 0.602 5.010 4.170 0.066 -0.199 0.290 85 I C -0.779 175.386 176.117 0.080 0.000 1.032 85 I CA -1.963 59.381 61.300 0.074 0.000 1.073 85 I CB 3.376 41.422 38.000 0.076 0.000 1.251 85 I HN -0.523 7.734 8.210 0.079 0.000 0.426 86 L N 5.496 126.745 121.223 0.044 0.000 2.452 86 L HA 0.034 4.245 4.340 -0.215 0.000 0.267 86 L C -1.605 175.279 176.870 0.025 0.000 1.188 86 L CA 0.104 54.906 54.840 -0.063 0.000 0.821 86 L CB 1.394 43.419 42.059 -0.056 0.000 1.102 86 L HN -0.195 8.072 8.230 0.061 0.000 0.470 87 H N -0.002 119.130 119.070 0.103 0.000 2.595 87 H HA 0.288 4.844 4.556 0.000 0.000 0.313 87 H C -1.580 173.826 175.328 0.129 0.000 1.023 87 H CA -2.263 53.819 56.048 0.057 0.000 1.218 87 H CB -0.301 29.471 29.762 0.015 0.000 1.403 87 H HN 0.305 7.957 8.280 -1.046 0.000 0.477 88 F N 0.310 120.276 119.950 0.027 0.000 2.715 88 F HA 0.989 5.725 4.527 0.022 -0.196 0.318 88 F C -2.511 173.296 175.800 0.012 0.000 1.141 88 F CA -1.933 56.062 58.000 -0.008 0.000 0.950 88 F CB 3.117 42.061 39.000 -0.093 0.000 1.374 88 F HN -0.070 8.121 8.300 -0.181 0.000 0.477 89 Q N -2.250 117.662 119.800 0.187 0.000 2.353 89 Q HA 0.327 4.587 4.340 -0.242 -0.065 0.275 89 Q C -1.778 174.377 176.000 0.258 0.000 1.029 89 Q CA -0.772 55.070 55.803 0.065 0.000 0.848 89 Q CB 5.529 34.317 28.738 0.083 0.000 1.390 89 Q HN -0.099 8.420 8.270 0.414 0.000 0.401 90 V N 3.751 123.780 119.914 0.192 0.000 2.408 90 V HA 0.289 4.693 4.120 0.138 -0.202 0.267 90 V C -1.212 174.872 176.094 -0.017 0.000 1.047 90 V CA -0.262 62.113 62.300 0.125 0.000 0.937 90 V CB 0.674 32.572 31.823 0.124 0.000 0.999 90 V HN 0.102 8.364 8.190 0.120 0.000 0.472 91 L N 8.636 129.800 121.223 -0.098 0.000 2.312 91 L HA 0.535 4.363 4.340 -0.854 0.000 0.281 91 L C -2.285 174.361 176.870 -0.374 0.000 1.070 91 L CA -0.843 53.751 54.840 -0.411 0.000 0.805 91 L CB 1.971 43.896 42.059 -0.224 0.000 1.174 91 L HN -0.156 8.059 8.230 -0.026 0.000 0.434 92 L N 3.851 124.739 121.223 -0.557 0.000 2.370 92 L HA 0.789 5.363 4.340 -0.203 -0.356 0.266 92 L C -0.076 176.631 176.870 -0.272 0.000 1.002 92 L CA -1.632 53.025 54.840 -0.305 0.000 0.818 92 L CB 3.671 45.602 42.059 -0.213 0.000 1.325 92 L HN 0.809 8.441 8.230 -0.996 0.000 0.418 93 K N 3.538 123.850 120.400 -0.145 0.000 2.240 93 K HA 0.152 4.416 4.320 -0.093 0.000 0.237 93 K C -1.140 175.426 176.600 -0.056 0.000 1.027 93 K CA -1.298 54.936 56.287 -0.088 0.000 0.937 93 K CB 0.990 33.456 32.500 -0.057 0.000 1.171 93 K HN 0.764 8.802 8.250 -0.115 0.143 0.479 94 S N 0.356 116.040 115.700 -0.028 0.000 3.225 94 S HA -0.173 4.390 4.470 -0.006 -0.096 0.378 94 S C -1.352 173.238 174.600 -0.017 0.000 1.190 94 S CA -0.529 57.663 58.200 -0.013 0.000 1.104 94 S CB -1.318 61.880 63.200 -0.004 0.000 0.795 94 S HN 0.220 8.518 8.310 -0.020 0.000 0.517 95 P HA -0.009 4.411 4.420 0.001 0.000 0.282 95 P C -1.165 176.123 177.300 -0.020 0.000 1.274 95 P CA -0.905 62.191 63.100 -0.007 0.000 0.770 95 P CB 0.395 32.095 31.700 0.000 0.000 0.867 96 V N 3.048 122.960 119.914 -0.004 0.000 2.557 96 V HA -0.220 3.924 4.120 -0.095 -0.080 0.301 96 V C -0.327 175.771 176.094 0.005 0.000 1.026 96 V CA 1.199 63.490 62.300 -0.015 0.000 1.137 96 V CB -0.258 31.610 31.823 0.074 0.000 0.917 96 V HN 0.187 8.385 8.190 0.014 0.000 0.484 97 Q N 7.157 126.874 119.800 -0.139 0.000 2.435 97 Q HA 0.234 4.673 4.340 0.164 0.000 0.282 97 Q C -2.390 173.439 176.000 -0.286 0.000 1.020 97 Q CA -0.940 54.839 55.803 -0.039 0.000 0.820 97 Q CB 4.501 33.226 28.738 -0.022 0.000 1.436 97 Q HN -0.154 7.797 8.270 -0.337 0.117 0.395 98 F N 0.455 120.408 119.950 0.005 0.000 2.588 98 F HA 1.047 5.836 4.527 0.012 -0.255 0.310 98 F C 0.111 175.908 175.800 -0.005 0.000 1.082 98 F CA -1.828 56.174 58.000 0.003 0.000 0.929 98 F CB 3.532 42.529 39.000 -0.004 0.000 1.254 98 F HN 0.178 8.667 8.300 0.315 0.000 0.455 99 I N -0.632 120.027 120.570 0.149 0.000 2.846 99 I HA 0.207 4.416 4.170 0.064 0.000 0.307 99 I C -1.398 174.718 176.117 -0.002 0.000 1.053 99 I CA -2.364 58.976 61.300 0.066 0.000 1.050 99 I CB 3.219 41.251 38.000 0.052 0.000 1.239 99 I HN 0.137 8.436 8.210 0.148 0.000 0.439 100 Q N 2.359 122.123 119.800 -0.060 0.000 2.626 100 Q HA 0.338 4.554 4.340 -0.206 0.000 0.239 100 Q C -0.547 175.298 176.000 -0.259 0.000 1.101 100 Q CA -1.414 54.293 55.803 -0.160 0.000 0.918 100 Q CB -0.147 28.533 28.738 -0.096 0.000 1.151 100 Q HN 0.475 8.727 8.270 -0.030 0.000 0.531 101 G N 1.571 110.040 108.800 -0.552 0.000 2.563 101 G HA2 0.111 4.063 3.960 -0.158 0.000 0.283 101 G HA3 0.111 3.641 3.960 -0.717 0.000 0.283 101 G C -1.363 173.102 174.900 -0.724 0.000 1.309 101 G CA -0.991 43.742 45.100 -0.611 0.000 1.022 101 G HN -0.091 7.770 8.290 -0.716 0.000 0.501 102 E N -3.849 116.272 120.200 -0.133 0.000 2.407 102 E HA 0.352 4.673 4.350 -0.049 0.000 0.279 102 E C -1.519 175.319 176.600 0.396 0.000 1.012 102 E CA -1.385 55.071 56.400 0.093 0.000 0.800 102 E CB 4.778 34.505 29.700 0.045 0.000 1.276 102 E HN -0.655 7.792 8.360 0.252 0.064 0.452 103 I N 1.949 122.688 120.570 0.281 0.000 2.420 103 I HA 0.231 4.652 4.170 0.296 -0.073 0.282 103 I C -1.735 174.469 176.117 0.145 0.000 1.019 103 I CA -0.980 60.453 61.300 0.221 0.000 1.130 103 I CB 1.407 39.482 38.000 0.124 0.000 1.262 103 I HN -0.009 8.324 8.210 0.204 0.000 0.454 104 Q N 5.469 125.356 119.800 0.145 0.000 2.235 104 Q HA 0.254 4.642 4.340 0.080 0.000 0.250 104 Q C -0.856 175.185 176.000 0.069 0.000 0.909 104 Q CA -1.210 54.648 55.803 0.092 0.000 0.910 104 Q CB 2.394 31.179 28.738 0.079 0.000 1.223 104 Q HN 0.830 9.090 8.270 0.187 0.122 0.432 105 L N 2.592 123.844 121.223 0.049 0.000 2.456 105 L HA 0.068 4.673 4.340 0.035 -0.243 0.272 105 L C 0.578 177.465 176.870 0.027 0.000 1.189 105 L CA 0.018 54.880 54.840 0.035 0.000 0.846 105 L CB 0.290 42.366 42.059 0.029 0.000 1.111 105 L HN 0.478 8.736 8.230 0.047 0.000 0.475 106 Q N 2.377 122.189 119.800 0.020 0.000 2.546 106 Q HA -0.207 4.137 4.340 0.008 0.000 0.237 106 Q C -0.358 175.646 176.000 0.008 0.000 1.333 106 Q CA 0.838 56.647 55.803 0.010 0.000 0.877 106 Q CB -1.060 27.681 28.738 0.006 0.000 1.629 106 Q HN 0.055 8.236 8.270 0.020 0.101 0.549 107 D N 5.916 126.321 120.400 0.008 0.000 3.179 107 D HA 0.125 4.771 4.640 0.010 0.000 0.267 107 D C -1.289 175.012 176.300 0.002 0.000 1.348 107 D CA -0.476 53.529 54.000 0.008 0.000 0.897 107 D CB -0.455 40.352 40.800 0.012 0.000 1.062 107 D HN 0.053 8.416 8.370 0.009 0.012 0.494 108 V N 1.794 121.705 119.914 -0.004 0.000 2.427 108 V HA -0.078 4.027 4.120 -0.025 0.000 0.268 108 V C -0.213 175.886 176.094 0.009 0.000 1.046 108 V CA 0.625 62.916 62.300 -0.015 0.000 0.970 108 V CB 0.478 32.280 31.823 -0.036 0.000 1.001 108 V HN -0.044 8.079 8.190 -0.003 0.066 0.476 109 N N 7.256 125.966 118.700 0.017 0.000 3.286 109 N HA 0.077 4.857 4.740 0.066 0.000 0.169 109 N C -1.910 173.630 175.510 0.049 0.000 1.375 109 N CA 0.949 54.025 53.050 0.043 0.000 1.093 109 N CB 0.323 38.829 38.487 0.032 0.000 1.659 109 N HN 0.317 8.700 8.380 0.006 0.000 0.629 110 D N -0.370 120.073 120.400 0.072 0.000 1.810 110 D HA -0.051 4.630 4.640 0.069 0.000 0.468 110 D C 1.084 177.474 176.300 0.151 0.000 1.071 110 D CA 0.991 55.037 54.000 0.076 0.000 1.103 110 D CB 0.276 41.099 40.800 0.038 0.000 1.846 110 D HN 0.137 8.559 8.370 0.086 0.000 0.522 111 H N -0.443 118.628 119.070 0.002 0.000 4.702 111 H HA -0.388 4.165 4.556 -0.004 0.000 0.069 111 H C -0.639 174.691 175.328 0.004 0.000 0.593 111 H CA 1.720 57.769 56.048 0.000 0.000 1.050 111 H CB -0.189 29.574 29.762 0.002 0.000 0.788 111 H HN 0.012 8.297 8.280 0.009 0.000 0.820 112 A N -0.282 122.634 122.820 0.160 0.000 2.435 112 A HA -0.279 4.087 4.320 0.077 0.000 0.686 112 A C -2.778 174.866 177.584 0.101 0.000 0.138 112 A CA -0.081 52.011 52.037 0.092 0.000 0.024 112 A CB -0.686 18.346 19.000 0.054 0.000 3.974 112 A HN 0.122 8.339 8.150 0.176 0.039 0.548 113 P HA 0.131 4.614 4.420 0.105 0.000 0.275 113 P C -1.541 175.813 177.300 0.091 0.000 1.227 113 P CA -0.257 62.897 63.100 0.090 0.000 0.781 113 P CB 0.649 32.393 31.700 0.073 0.000 0.906 114 E N 1.131 121.402 120.200 0.120 0.000 2.388 114 E HA 0.125 4.541 4.350 0.111 0.000 0.282 114 E C -1.970 174.738 176.600 0.179 0.000 1.026 114 E CA 0.108 56.574 56.400 0.109 0.000 0.820 114 E CB 1.932 31.659 29.700 0.044 0.000 1.226 114 E HN 0.061 8.512 8.360 0.151 0.000 0.432 115 F N 4.193 124.151 119.950 0.012 0.000 3.764 115 F HA 0.067 4.601 4.527 0.011 0.000 0.411 115 F C -1.102 174.702 175.800 0.006 0.000 1.073 115 F CA 0.523 58.529 58.000 0.010 0.000 1.540 115 F CB 0.252 39.258 39.000 0.010 0.000 2.372 115 F HN 0.280 8.687 8.300 0.179 0.000 0.816 116 M N 2.944 122.632 119.600 0.147 0.000 7.318 116 M HA -0.297 4.216 4.480 0.055 0.000 0.157 116 M C -2.427 173.931 176.300 0.097 0.000 0.481 116 M CA 1.272 56.643 55.300 0.119 0.000 1.311 116 M CB 0.515 33.223 32.600 0.180 0.000 0.421 116 M HN 0.280 8.577 8.290 0.011 0.000 0.190 117 E N 1.427 121.664 120.200 0.061 0.000 2.352 117 E HA 0.186 4.568 4.350 0.052 0.000 0.280 117 E C -2.100 174.520 176.600 0.034 0.000 0.930 117 E CA -0.008 56.419 56.400 0.045 0.000 0.765 117 E CB 2.278 31.998 29.700 0.033 0.000 1.219 117 E HN -0.058 8.333 8.360 0.051 0.000 0.434 118 D N 2.406 122.823 120.400 0.028 0.000 2.087 118 D HA 0.160 4.811 4.640 0.018 0.000 0.161 118 D C -1.923 174.387 176.300 0.017 0.000 1.196 118 D CA 0.174 54.186 54.000 0.021 0.000 0.916 118 D CB 0.727 41.540 40.800 0.022 0.000 2.216 118 D HN 0.148 8.535 8.370 0.028 0.000 0.512 119 E N 2.439 122.647 120.200 0.014 0.000 2.352 119 E HA 0.647 5.003 4.350 0.010 0.000 0.280 119 E C -1.626 174.979 176.600 0.009 0.000 0.930 119 E CA -0.737 55.670 56.400 0.011 0.000 0.765 119 E CB 2.162 31.869 29.700 0.011 0.000 1.219 119 E HN 0.005 8.372 8.360 0.013 0.000 0.434 120 S N 1.055 116.760 115.700 0.007 0.000 2.605 120 S HA 0.369 4.843 4.470 0.006 0.000 0.324 120 S C -1.954 172.649 174.600 0.005 0.000 0.978 120 S CA -0.172 58.031 58.200 0.006 0.000 0.864 120 S CB 1.296 64.499 63.200 0.006 0.000 1.095 120 S HN 0.450 8.764 8.310 0.007 0.000 0.460 121 G N 4.506 113.309 108.800 0.004 0.000 2.193 121 G HA2 0.406 4.368 3.960 0.004 0.000 0.305 121 G HA3 0.406 4.368 3.960 0.003 0.000 0.305 121 G C -2.736 172.166 174.900 0.003 0.000 1.427 121 G CA -0.592 44.511 45.100 0.004 0.000 1.137 121 G HN 0.172 8.464 8.290 0.005 0.000 0.576 122 P HA 0.739 5.161 4.420 0.003 0.000 0.289 122 P C -0.956 176.346 177.300 0.002 0.000 1.299 122 P CA -0.816 62.286 63.100 0.003 0.000 0.766 122 P CB 1.404 33.105 31.700 0.003 0.000 1.226 123 S N -2.365 113.337 115.700 0.002 0.000 2.552 123 S HA 0.711 5.182 4.470 0.002 0.000 0.272 123 S C -1.527 173.074 174.600 0.002 0.000 1.150 123 S CA -0.606 57.595 58.200 0.002 0.000 0.849 123 S CB 1.961 65.162 63.200 0.002 0.000 1.113 123 S HN 0.294 8.605 8.310 0.002 0.000 0.458 124 S N 0.242 115.943 115.700 0.002 0.000 2.680 124 S HA 0.643 5.114 4.470 0.002 0.000 0.284 124 S C -1.548 173.053 174.600 0.001 0.000 1.055 124 S CA -0.428 57.773 58.200 0.002 0.000 0.849 124 S CB 0.553 63.754 63.200 0.002 0.000 1.068 124 S HN 1.005 9.316 8.310 0.001 0.000 0.453 125 G N 0.000 108.801 108.800 0.001 0.000 5.446 125 G HA2 0.000 nan 3.960 nan 0.000 0.244 125 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 125 G CA 0.000 45.101 45.100 0.001 0.000 0.502 125 G HN 0.000 8.291 8.290 0.001 0.000 0.925