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 1c9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE RDHFALDRPS ETHADYLLRT GQVVDISDTI YPRNPAMYSE EARLKSFQNW DATA SEQUENCE PDYAHLTPRE LASAGLYYTG IGDQVQCFAC GGKLKNWEPG DRAWSEHRRH DATA SEQUENCE FPNCFFVLGR NLNIRSE 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 R HA 0.000 4.362 4.340 0.036 0.000 0.208 1 R C 0.000 176.340 176.300 0.067 0.000 0.893 1 R CA 0.000 56.128 56.100 0.046 0.000 0.921 1 R CB 0.000 30.325 30.300 0.042 0.000 0.687 2 D N 2.267 122.700 120.400 0.055 0.000 2.540 2 D HA -0.073 4.734 4.640 0.053 -0.134 0.237 2 D C -0.100 176.244 176.300 0.074 0.000 1.181 2 D CA -0.080 53.951 54.000 0.051 0.000 1.119 2 D CB -1.963 38.852 40.800 0.024 0.000 1.119 2 D HN 0.117 8.512 8.370 0.042 0.000 0.498 3 H N 2.010 121.106 119.070 0.044 0.000 3.016 3 H HA -0.314 4.299 4.556 0.096 0.000 0.345 3 H C 0.627 176.079 175.328 0.206 0.000 1.066 3 H CA 1.479 57.576 56.048 0.081 0.000 1.390 3 H CB 0.953 30.710 29.762 -0.008 0.000 1.344 3 H HN -0.014 8.350 8.280 0.198 0.035 0.605 4 F N 1.538 121.250 119.950 -0.398 0.000 3.006 4 F HA -0.465 3.950 4.527 -0.187 0.000 0.289 4 F C -0.846 174.810 175.800 -0.240 0.000 0.772 4 F CA 0.675 58.424 58.000 -0.418 0.000 1.162 4 F CB -2.052 36.461 39.000 -0.811 0.000 1.382 4 F HN 0.555 9.099 8.300 0.407 0.000 0.406 5 A N -5.499 117.314 122.820 -0.013 0.000 3.396 5 A HA -0.312 4.002 4.320 -0.009 0.000 0.267 5 A C -1.243 176.322 177.584 -0.032 0.000 1.139 5 A CA 1.907 53.928 52.037 -0.027 0.000 1.115 5 A CB -1.337 17.630 19.000 -0.056 0.000 1.133 5 A HN -0.120 7.991 8.150 0.026 0.055 0.920 6 L N -9.242 111.954 121.223 -0.045 0.000 2.203 6 L HA 0.095 4.423 4.340 -0.021 0.000 0.254 6 L C -0.513 176.324 176.870 -0.054 0.000 1.162 6 L CA 0.673 55.490 54.840 -0.038 0.000 1.407 6 L CB 1.173 43.211 42.059 -0.036 0.000 2.645 6 L HN -0.369 7.743 8.230 -0.072 0.075 0.525 7 D N -0.561 119.771 120.400 -0.114 0.000 2.823 7 D HA -0.228 4.230 4.640 -0.303 0.000 0.248 7 D C -0.771 175.486 176.300 -0.071 0.000 1.076 7 D CA 1.033 54.954 54.000 -0.132 0.000 0.760 7 D CB -1.498 39.293 40.800 -0.015 0.000 1.065 7 D HN -0.168 8.130 8.370 -0.120 0.000 0.432 8 R N -7.052 113.413 120.500 -0.059 0.000 3.034 8 R HA -0.283 4.011 4.340 -0.077 0.000 0.237 8 R C -1.514 174.696 176.300 -0.151 0.000 0.861 8 R CA 0.901 56.946 56.100 -0.091 0.000 0.588 8 R CB -2.458 27.784 30.300 -0.096 0.000 1.035 8 R HN 0.203 8.457 8.270 -0.026 0.000 0.488 9 P HA -0.001 4.370 4.420 -0.080 0.000 0.218 9 P C -0.809 176.378 177.300 -0.189 0.000 1.152 9 P CA 1.021 64.062 63.100 -0.098 0.000 0.826 9 P CB 0.491 32.178 31.700 -0.023 0.000 0.790 10 S N 0.502 116.104 115.700 -0.164 0.000 2.411 10 S HA -0.117 4.305 4.470 -0.081 0.000 0.304 10 S C -1.023 173.387 174.600 -0.316 0.000 1.098 10 S CA 0.365 58.470 58.200 -0.159 0.000 1.068 10 S CB -0.065 63.107 63.200 -0.048 0.000 1.032 10 S HN -0.510 7.730 8.310 -0.116 0.000 0.511 11 E N 3.042 122.815 120.200 -0.712 0.000 7.524 11 E HA -0.272 3.658 4.350 -0.699 0.000 0.404 11 E C -1.011 175.274 176.600 -0.525 0.000 0.526 11 E CA 0.870 56.921 56.400 -0.582 0.000 0.977 11 E CB -0.407 29.210 29.700 -0.139 0.000 0.947 11 E HN -0.124 7.541 8.360 -1.158 0.000 0.263 12 T N -1.407 112.864 114.554 -0.471 0.000 3.250 12 T HA -0.013 4.155 4.350 -0.303 0.000 0.265 12 T C -0.988 173.616 174.700 -0.161 0.000 0.973 12 T CA 0.735 62.616 62.100 -0.365 0.000 1.040 12 T CB 1.682 70.213 68.868 -0.562 0.000 1.167 12 T HN 0.024 8.027 8.240 -0.394 0.000 0.471 13 H N -4.604 114.476 119.070 0.017 0.000 2.863 13 H HA 0.166 4.738 4.556 0.026 0.000 0.274 13 H C -0.516 174.868 175.328 0.093 0.000 1.457 13 H CA -1.429 54.647 56.048 0.048 0.000 1.151 13 H CB 0.711 30.497 29.762 0.039 0.000 1.844 13 H HN -0.897 7.606 8.280 0.372 0.000 0.562 14 A N -1.343 121.563 122.820 0.143 0.000 1.884 14 A HA -0.437 3.929 4.320 0.077 0.000 0.219 14 A C 1.538 179.121 177.584 -0.003 0.000 1.197 14 A CA 3.790 55.853 52.037 0.043 0.000 0.637 14 A CB -0.395 18.599 19.000 -0.011 0.000 0.827 14 A HN 0.522 8.757 8.150 0.141 0.000 0.450 15 D N -2.685 117.593 120.400 -0.203 0.000 2.203 15 D HA -0.318 4.246 4.640 -0.126 0.000 0.199 15 D C 1.091 177.406 176.300 0.024 0.000 0.997 15 D CA 3.580 57.465 54.000 -0.192 0.000 0.863 15 D CB -0.087 40.441 40.800 -0.452 0.000 0.928 15 D HN 0.252 8.381 8.370 -0.402 0.000 0.458 16 Y N -1.424 118.937 120.300 0.102 0.000 2.389 16 Y HA -0.063 4.548 4.550 0.102 0.000 0.292 16 Y C 0.992 176.940 175.900 0.080 0.000 1.117 16 Y CA 2.433 60.621 58.100 0.146 0.000 1.195 16 Y CB 1.212 39.813 38.460 0.235 0.000 1.076 16 Y HN -0.609 7.772 8.280 0.414 0.148 0.548 17 L N 0.192 121.612 121.223 0.328 0.000 2.187 17 L HA -0.441 4.066 4.340 0.277 0.000 0.213 17 L C 1.938 178.854 176.870 0.077 0.000 1.100 17 L CA 3.302 58.266 54.840 0.206 0.000 0.765 17 L CB -0.389 41.758 42.059 0.148 0.000 0.904 17 L HN 0.669 8.904 8.230 0.335 0.196 0.437 18 L N -2.433 118.808 121.223 0.031 0.000 2.137 18 L HA -0.480 3.943 4.340 -0.000 -0.082 0.213 18 L C 1.600 178.451 176.870 -0.033 0.000 1.085 18 L CA 2.469 57.302 54.840 -0.011 0.000 0.760 18 L CB -0.934 41.106 42.059 -0.032 0.000 0.893 18 L HN 0.126 8.348 8.230 0.046 0.035 0.434 19 R N -4.967 115.490 120.500 -0.071 0.000 2.159 19 R HA -0.234 4.053 4.340 -0.088 0.000 0.237 19 R C 1.179 177.462 176.300 -0.030 0.000 1.131 19 R CA 2.126 58.173 56.100 -0.087 0.000 0.982 19 R CB -0.317 29.879 30.300 -0.173 0.000 0.868 19 R HN -0.505 7.673 8.270 -0.096 0.035 0.453 20 T N -3.471 111.085 114.554 0.003 0.000 3.313 20 T HA 0.076 4.430 4.350 0.007 0.000 0.266 20 T C 1.317 176.030 174.700 0.021 0.000 0.987 20 T CA 0.132 62.242 62.100 0.017 0.000 1.086 20 T CB 0.757 69.646 68.868 0.035 0.000 1.159 20 T HN 0.046 8.138 8.240 0.015 0.157 0.450 21 G N 1.972 110.792 108.800 0.033 0.000 2.545 21 G HA2 -0.258 3.717 3.960 0.026 0.000 0.217 21 G HA3 -0.258 3.724 3.960 0.037 0.000 0.217 21 G C -1.125 173.785 174.900 0.016 0.000 1.218 21 G CA 0.575 45.692 45.100 0.029 0.000 0.787 21 G HN 0.100 8.420 8.290 0.049 0.000 0.571 22 Q N -4.212 115.595 119.800 0.012 0.000 3.097 22 Q HA -0.305 4.034 4.340 -0.002 0.000 0.068 22 Q C -0.987 175.015 176.000 0.003 0.000 1.636 22 Q CA 0.156 55.961 55.803 0.003 0.000 0.314 22 Q CB -0.502 28.237 28.738 0.001 0.000 0.590 22 Q HN -0.559 7.721 8.270 0.017 0.000 0.321 23 V N 0.176 120.090 119.914 -0.000 0.000 2.725 23 V HA -0.073 4.046 4.120 -0.003 0.000 0.247 23 V C 0.733 176.828 176.094 0.001 0.000 1.058 23 V CA 1.288 63.587 62.300 -0.001 0.000 1.080 23 V CB 0.221 32.044 31.823 -0.001 0.000 0.713 23 V HN 0.140 8.328 8.190 -0.003 0.000 0.465 24 V N 1.998 121.913 119.914 0.002 0.000 2.479 24 V HA -0.184 3.943 4.120 0.012 0.000 0.284 24 V C 0.513 176.610 176.094 0.006 0.000 0.981 24 V CA 1.247 63.551 62.300 0.006 0.000 1.139 24 V CB -0.048 31.777 31.823 0.003 0.000 0.947 24 V HN -0.458 7.732 8.190 -0.000 0.000 0.468 25 D N 8.542 128.945 120.400 0.005 0.000 2.157 25 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 25 D C 0.683 176.992 176.300 0.014 0.000 0.995 25 D CA 2.553 56.556 54.000 0.005 0.000 0.860 25 D CB 0.526 41.325 40.800 -0.001 0.000 1.016 25 D HN 0.262 8.637 8.370 0.007 0.000 0.452 26 I N -7.951 112.632 120.570 0.021 0.000 3.621 26 I HA 0.328 4.509 4.170 0.020 0.000 0.325 26 I C -1.151 174.980 176.117 0.023 0.000 1.554 26 I CA -0.359 60.955 61.300 0.024 0.000 1.053 26 I CB 0.709 38.728 38.000 0.033 0.000 1.302 26 I HN -0.175 8.049 8.210 0.024 0.000 0.518 27 S N 1.993 117.704 115.700 0.018 0.000 3.797 27 S HA -0.190 4.287 4.470 0.011 0.000 0.374 27 S C -0.801 173.810 174.600 0.019 0.000 0.970 27 S CA 1.486 59.694 58.200 0.015 0.000 1.177 27 S CB -1.194 62.013 63.200 0.011 0.000 0.891 27 S HN 0.392 8.712 8.310 0.016 0.000 0.491 28 D N -2.260 118.156 120.400 0.026 0.000 3.091 28 D HA -0.014 4.640 4.640 0.024 0.000 0.306 28 D C -0.630 175.697 176.300 0.045 0.000 1.660 28 D CA -0.196 53.824 54.000 0.033 0.000 0.795 28 D CB -0.205 40.620 40.800 0.040 0.000 1.331 28 D HN -0.274 8.113 8.370 0.028 0.000 0.490 29 T N -0.511 114.069 114.554 0.044 0.000 0.541 29 T HA -0.331 4.072 4.350 0.087 0.000 0.774 29 T C -0.925 173.835 174.700 0.102 0.000 0.992 29 T CA 0.740 62.886 62.100 0.077 0.000 4.077 29 T CB 0.152 69.051 68.868 0.051 0.000 2.303 29 T HN -0.534 7.724 8.240 0.031 0.000 0.398 30 I N -2.872 117.797 120.570 0.165 0.000 3.278 30 I HA -0.052 4.212 4.170 0.158 0.000 0.350 30 I C -2.313 173.812 176.117 0.014 0.000 1.167 30 I CA 0.073 61.410 61.300 0.061 0.000 0.905 30 I CB 1.369 39.271 38.000 -0.163 0.000 2.804 30 I HN -0.158 8.231 8.210 0.298 0.000 0.842 31 Y N 0.964 121.233 120.300 -0.051 0.000 2.336 31 Y HA 0.062 4.563 4.550 -0.083 0.000 0.331 31 Y C -1.796 174.142 175.900 0.063 0.000 1.211 31 Y CA -3.049 55.035 58.100 -0.027 0.000 1.346 31 Y CB -0.758 37.688 38.460 -0.023 0.000 1.271 31 Y HN -0.482 8.091 8.280 0.488 0.000 0.538 32 P HA -0.090 4.473 4.420 0.026 -0.127 0.265 32 P C -0.777 176.604 177.300 0.134 0.000 1.193 32 P CA 0.039 63.221 63.100 0.138 0.000 0.765 32 P CB 0.511 32.376 31.700 0.275 0.000 0.823 33 R N 0.753 121.284 120.500 0.052 0.000 2.335 33 R HA 0.034 4.412 4.340 0.062 0.000 0.223 33 R C -0.399 175.925 176.300 0.039 0.000 0.940 33 R CA -0.222 55.906 56.100 0.047 0.000 1.086 33 R CB 0.350 30.660 30.300 0.016 0.000 1.073 33 R HN 0.436 8.585 8.270 -0.055 0.088 0.504 34 N N -1.505 117.279 118.700 0.139 0.000 3.211 34 N HA 0.288 5.020 4.740 -0.014 0.000 0.183 34 N C -2.605 172.984 175.510 0.132 0.000 1.447 34 N CA -0.463 52.607 53.050 0.033 0.000 0.840 34 N CB 0.575 38.872 38.487 -0.316 0.000 1.611 34 N HN -0.773 7.685 8.380 0.277 0.088 0.610 35 P HA -0.159 4.430 4.420 0.282 0.000 0.220 35 P C 0.450 177.763 177.300 0.021 0.000 1.144 35 P CA 2.067 65.246 63.100 0.133 0.000 0.800 35 P CB 0.053 31.794 31.700 0.068 0.000 0.772 36 A N -3.725 119.058 122.820 -0.061 0.000 2.042 36 A HA -0.178 4.126 4.320 -0.026 0.000 0.222 36 A C 0.489 177.965 177.584 -0.180 0.000 1.167 36 A CA 2.174 54.157 52.037 -0.090 0.000 0.649 36 A CB -0.447 18.486 19.000 -0.110 0.000 0.809 36 A HN 0.237 8.304 8.150 -0.056 0.049 0.457 37 M N -6.179 113.181 119.600 -0.400 0.000 3.075 37 M HA 0.402 4.634 4.480 -0.414 0.000 0.340 37 M C -0.297 175.415 176.300 -0.981 0.000 1.329 37 M CA -2.602 52.340 55.300 -0.597 0.000 0.778 37 M CB -1.604 30.642 32.600 -0.591 0.000 1.389 37 M HN -0.599 7.374 8.290 -0.465 0.038 0.499 38 Y N 1.195 121.117 120.300 -0.630 0.000 2.337 38 Y HA -0.105 4.098 4.550 -0.578 0.000 0.293 38 Y C -1.377 174.443 175.900 -0.134 0.000 1.123 38 Y CA 1.465 59.354 58.100 -0.353 0.000 1.201 38 Y CB 0.131 38.585 38.460 -0.011 0.000 1.011 38 Y HN -0.242 7.989 8.280 -0.080 0.000 0.545 39 S N -1.478 113.566 115.700 -1.093 0.000 2.525 39 S HA 0.187 4.299 4.470 -0.597 0.000 0.290 39 S C 0.732 175.092 174.600 -0.401 0.000 1.152 39 S CA -1.263 56.448 58.200 -0.816 0.000 1.072 39 S CB 1.646 64.260 63.200 -0.978 0.000 1.027 39 S HN -0.541 7.130 8.310 -1.065 0.000 0.500 40 E N 6.022 126.088 120.200 -0.223 0.000 2.086 40 E HA -0.522 3.762 4.350 -0.110 0.000 0.200 40 E C 1.927 178.450 176.600 -0.127 0.000 1.012 40 E CA 4.409 60.733 56.400 -0.127 0.000 0.812 40 E CB -0.171 29.491 29.700 -0.063 0.000 0.743 40 E HN 0.756 9.005 8.360 -0.186 0.000 0.453 41 E N -1.165 118.950 120.200 -0.141 0.000 2.049 41 E HA -0.284 4.025 4.350 -0.069 0.000 0.198 41 E C 1.831 178.355 176.600 -0.127 0.000 1.007 41 E CA 2.911 59.245 56.400 -0.109 0.000 0.809 41 E CB -0.689 28.949 29.700 -0.104 0.000 0.749 41 E HN 0.192 8.455 8.360 -0.160 0.001 0.450 42 A N -1.986 120.717 122.820 -0.195 0.000 1.883 42 A HA -0.351 3.881 4.320 -0.145 0.000 0.217 42 A C 2.387 179.837 177.584 -0.222 0.000 1.186 42 A CA 2.892 54.810 52.037 -0.198 0.000 0.624 42 A CB -0.657 18.195 19.000 -0.245 0.000 0.822 42 A HN -0.695 7.304 8.150 -0.252 0.000 0.444 43 R N -2.869 117.475 120.500 -0.259 0.000 2.139 43 R HA -0.365 3.735 4.340 -0.401 0.000 0.243 43 R C 2.203 178.287 176.300 -0.359 0.000 1.145 43 R CA 2.797 58.704 56.100 -0.321 0.000 0.976 43 R CB -0.319 29.857 30.300 -0.206 0.000 0.866 43 R HN -0.264 7.777 8.270 -0.265 0.070 0.449 44 L N -1.046 120.132 121.223 -0.075 0.000 2.013 44 L HA -0.313 4.300 4.340 0.456 0.000 0.212 44 L C 1.685 178.551 176.870 -0.006 0.000 1.073 44 L CA 3.113 58.017 54.840 0.106 0.000 0.753 44 L CB -0.488 41.608 42.059 0.061 0.000 0.890 44 L HN -0.384 7.668 8.230 -0.072 0.135 0.432 45 K N -1.469 118.878 120.400 -0.088 0.000 2.113 45 K HA -0.377 3.937 4.320 -0.009 0.000 0.208 45 K C 2.158 178.682 176.600 -0.126 0.000 1.047 45 K CA 3.201 59.446 56.287 -0.072 0.000 0.928 45 K CB -0.710 31.744 32.500 -0.076 0.000 0.716 45 K HN -0.439 7.751 8.250 -0.100 0.000 0.446 46 S N -1.790 113.712 115.700 -0.329 0.000 2.380 46 S HA -0.277 4.067 4.470 -0.210 0.000 0.229 46 S C 0.690 175.150 174.600 -0.235 0.000 1.043 46 S CA 2.955 60.912 58.200 -0.405 0.000 1.038 46 S CB -0.286 62.487 63.200 -0.711 0.000 0.872 46 S HN -0.711 7.259 8.310 -0.377 0.113 0.456 47 F N -0.615 119.388 119.950 0.088 0.000 2.757 47 F HA 0.080 4.838 4.527 0.384 0.000 0.292 47 F C -0.695 175.226 175.800 0.202 0.000 1.204 47 F CA -1.286 56.791 58.000 0.127 0.000 1.417 47 F CB -1.616 37.212 39.000 -0.286 0.000 1.001 47 F HN -0.799 6.974 8.300 -0.692 0.111 0.508 48 Q N 0.975 120.938 119.800 0.271 0.000 2.275 48 Q HA -0.279 4.161 4.340 0.166 0.000 0.293 48 Q C 0.241 176.386 176.000 0.241 0.000 1.129 48 Q CA 1.752 57.675 55.803 0.200 0.000 0.971 48 Q CB -0.058 28.751 28.738 0.119 0.000 1.098 48 Q HN -0.388 7.829 8.270 0.187 0.165 0.386 49 N N 2.374 121.199 118.700 0.208 0.000 2.806 49 N HA -0.271 4.546 4.740 0.128 0.000 0.248 49 N C -0.850 174.781 175.510 0.201 0.000 1.081 49 N CA 0.492 53.642 53.050 0.167 0.000 0.680 49 N CB -0.441 38.121 38.487 0.124 0.000 0.941 49 N HN 0.202 8.695 8.380 0.189 0.000 0.554 50 W N 0.675 121.977 121.300 0.002 0.000 2.381 50 W HA 0.164 4.736 4.660 -0.148 0.000 0.321 50 W C -1.832 174.599 176.519 -0.146 0.000 1.407 50 W CA -1.352 55.930 57.345 -0.104 0.000 1.274 50 W CB 0.672 30.051 29.460 -0.135 0.000 1.310 50 W HN -0.392 8.007 8.180 0.365 0.000 0.551 51 P HA 0.010 4.197 4.420 -0.388 0.000 0.273 51 P C -1.437 175.463 177.300 -0.666 0.000 1.258 51 P CA -0.313 62.362 63.100 -0.709 0.000 0.802 51 P CB 0.708 31.787 31.700 -1.035 0.000 1.040 52 D N -3.644 116.516 120.400 -0.400 0.000 2.398 52 D HA 0.059 4.569 4.640 -0.217 0.000 0.210 52 D C -0.058 176.145 176.300 -0.161 0.000 1.094 52 D CA 0.034 53.905 54.000 -0.214 0.000 0.839 52 D CB 0.612 41.371 40.800 -0.068 0.000 0.963 52 D HN 0.181 8.367 8.370 -0.308 0.000 0.506 53 Y N -3.739 116.375 120.300 -0.310 0.000 2.610 53 Y HA 0.220 4.635 4.550 -0.224 0.000 0.254 53 Y C -0.516 175.160 175.900 -0.374 0.000 1.110 53 Y CA -0.564 57.368 58.100 -0.279 0.000 1.238 53 Y CB -0.505 37.821 38.460 -0.225 0.000 1.322 53 Y HN -0.515 7.273 8.280 -0.727 0.055 0.547 54 A N 2.673 124.936 122.820 -0.929 0.000 1.873 54 A HA -0.327 3.445 4.320 -0.913 0.000 0.219 54 A C -0.572 176.811 177.584 -0.335 0.000 1.269 54 A CA 2.473 54.016 52.037 -0.823 0.000 0.671 54 A CB -0.025 18.193 19.000 -1.304 0.000 0.842 54 A HN -0.243 7.254 8.150 -1.087 0.000 0.460 55 H N -6.170 112.819 119.070 -0.134 0.000 1.797 55 H HA 0.051 4.608 4.556 0.002 0.000 0.115 55 H C -1.560 173.752 175.328 -0.026 0.000 0.921 55 H CA 0.183 56.209 56.048 -0.036 0.000 0.414 55 H CB 0.828 30.568 29.762 -0.035 0.000 0.315 55 H HN 0.322 8.539 8.280 -0.104 0.000 0.209 56 L N -2.140 119.163 121.223 0.134 0.000 2.397 56 L HA 0.383 4.749 4.340 0.043 0.000 0.251 56 L C -1.258 175.663 176.870 0.086 0.000 1.064 56 L CA -0.898 53.970 54.840 0.046 0.000 0.859 56 L CB 3.350 45.354 42.059 -0.091 0.000 1.468 56 L HN -0.600 7.762 8.230 0.221 0.000 0.411 57 T N -3.388 111.126 114.554 -0.065 0.000 2.918 57 T HA 0.260 4.598 4.350 -0.020 0.000 0.302 57 T C -0.337 173.992 174.700 -0.618 0.000 1.045 57 T CA -1.866 60.129 62.100 -0.175 0.000 1.114 57 T CB -0.472 68.301 68.868 -0.159 0.000 0.965 57 T HN 0.022 8.218 8.240 -0.074 0.000 0.540 58 P HA -0.162 2.487 4.420 -2.951 0.000 0.215 58 P C 1.670 178.030 177.300 -1.566 0.000 1.157 58 P CA 2.392 64.261 63.100 -2.052 0.000 0.859 58 P CB 0.464 31.176 31.700 -1.647 0.000 0.786 59 R N -1.244 118.821 120.500 -0.724 0.000 2.082 59 R HA -0.372 3.832 4.340 -0.227 0.000 0.234 59 R C 2.166 178.285 176.300 -0.302 0.000 1.136 59 R CA 4.685 60.574 56.100 -0.352 0.000 0.935 59 R CB -0.694 29.491 30.300 -0.193 0.000 0.842 59 R HN 0.182 8.104 8.270 -0.580 0.000 0.430 60 E N -1.709 118.318 120.200 -0.288 0.000 2.136 60 E HA -0.376 3.888 4.350 -0.143 0.000 0.202 60 E C 2.123 178.591 176.600 -0.220 0.000 1.019 60 E CA 3.685 59.964 56.400 -0.201 0.000 0.819 60 E CB -0.609 28.999 29.700 -0.152 0.000 0.739 60 E HN 0.378 8.563 8.360 -0.291 0.000 0.458 61 L N -2.956 118.061 121.223 -0.344 0.000 1.994 61 L HA -0.328 3.904 4.340 -0.180 0.000 0.208 61 L C 2.045 178.876 176.870 -0.066 0.000 1.071 61 L CA 2.834 57.531 54.840 -0.239 0.000 0.745 61 L CB -0.589 41.236 42.059 -0.390 0.000 0.892 61 L HN -0.827 6.974 8.230 -0.539 0.106 0.431 62 A N -0.076 122.775 122.820 0.051 0.000 1.873 62 A HA -0.307 4.189 4.320 0.090 -0.122 0.218 62 A C 2.974 180.515 177.584 -0.071 0.000 1.193 62 A CA 2.818 54.897 52.037 0.070 0.000 0.629 62 A CB -1.195 17.879 19.000 0.124 0.000 0.826 62 A HN -0.029 8.010 8.150 -0.052 0.080 0.447 63 S N -1.669 113.983 115.700 -0.079 0.000 2.420 63 S HA -0.364 4.134 4.470 0.047 0.000 0.237 63 S C 0.884 175.404 174.600 -0.132 0.000 1.023 63 S CA 3.569 61.739 58.200 -0.050 0.000 0.991 63 S CB -0.020 63.134 63.200 -0.077 0.000 0.792 63 S HN 0.038 8.295 8.310 -0.088 0.000 0.488 64 A N -2.455 120.191 122.820 -0.291 0.000 2.251 64 A HA 0.140 4.101 4.320 -0.597 0.000 0.209 64 A C -0.339 176.890 177.584 -0.591 0.000 1.187 64 A CA -0.467 51.305 52.037 -0.441 0.000 0.823 64 A CB 0.007 18.862 19.000 -0.241 0.000 0.846 64 A HN -0.704 7.139 8.150 -0.213 0.178 0.486 65 G N -3.052 105.329 108.800 -0.698 0.000 2.182 65 G HA2 -0.372 3.410 3.960 -0.338 0.000 0.248 65 G HA3 -0.372 2.928 3.960 -1.099 0.000 0.248 65 G C -1.418 173.446 174.900 -0.060 0.000 1.042 65 G CA 0.391 45.134 45.100 -0.595 0.000 0.775 65 G HN 0.273 8.057 8.290 -0.478 0.220 0.501 66 L N -0.186 121.036 121.223 -0.001 0.000 2.307 66 L HA 0.585 5.170 4.340 0.113 -0.178 0.284 66 L C -1.398 175.565 176.870 0.156 0.000 1.023 66 L CA -1.439 53.453 54.840 0.087 0.000 0.810 66 L CB 2.323 44.393 42.059 0.019 0.000 1.231 66 L HN -0.361 7.734 8.230 -0.056 0.102 0.423 67 Y N 0.601 120.899 120.300 -0.003 0.000 2.335 67 Y HA 0.342 4.688 4.550 -0.339 0.000 0.338 67 Y C -2.131 173.750 175.900 -0.032 0.000 0.977 67 Y CA -3.603 54.414 58.100 -0.138 0.000 1.114 67 Y CB 1.063 39.444 38.460 -0.133 0.000 1.182 67 Y HN 0.929 9.244 8.280 0.230 0.103 0.463 68 Y N 7.449 127.539 120.300 -0.350 0.000 2.442 68 Y HA -0.033 4.440 4.550 -0.129 0.000 0.330 68 Y C -0.733 175.082 175.900 -0.142 0.000 1.129 68 Y CA -0.009 57.976 58.100 -0.192 0.000 1.365 68 Y CB 0.751 39.170 38.460 -0.068 0.000 1.233 68 Y HN 0.076 8.106 8.280 -0.415 0.000 0.529 69 T N 8.026 122.303 114.554 -0.461 0.000 3.214 69 T HA 0.021 4.210 4.350 -0.268 0.000 0.264 69 T C 0.600 174.931 174.700 -0.615 0.000 1.012 69 T CA -0.995 60.858 62.100 -0.411 0.000 0.901 69 T CB -0.328 68.406 68.868 -0.224 0.000 1.070 69 T HN 0.314 8.414 8.240 -0.235 0.000 0.561 70 G N 1.759 109.677 108.800 -1.470 0.000 2.166 70 G HA2 -0.415 2.783 3.960 -1.270 0.000 0.260 70 G HA3 -0.415 3.251 3.960 -0.489 0.000 0.260 70 G C -0.564 174.125 174.900 -0.352 0.000 0.986 70 G CA 0.873 45.382 45.100 -0.985 0.000 0.683 70 G HN 0.383 6.995 8.290 -2.665 0.079 0.527 71 I N 2.069 122.512 120.570 -0.211 0.000 2.191 71 I HA -0.102 4.099 4.170 0.052 0.000 0.289 71 I C 0.194 176.489 176.117 0.296 0.000 1.141 71 I CA -1.134 60.217 61.300 0.085 0.000 1.430 71 I CB -2.354 35.688 38.000 0.069 0.000 1.497 71 I HN -0.192 7.712 8.210 -0.405 0.064 0.636 72 G N 5.625 114.619 108.800 0.323 0.000 2.660 72 G HA2 -0.472 3.595 3.960 0.179 0.000 0.321 72 G HA3 -0.472 3.598 3.960 0.183 0.000 0.321 72 G C -1.454 173.600 174.900 0.257 0.000 1.246 72 G CA 1.340 46.591 45.100 0.251 0.000 1.000 72 G HN -0.305 8.100 8.290 0.269 0.047 0.550 73 D N 1.932 122.444 120.400 0.186 0.000 2.491 73 D HA -0.006 4.659 4.640 0.042 0.000 0.228 73 D C -0.714 175.834 176.300 0.413 0.000 1.183 73 D CA -0.379 53.730 54.000 0.183 0.000 0.827 73 D CB -0.950 39.940 40.800 0.151 0.000 0.989 73 D HN 0.161 8.647 8.370 0.192 0.000 0.494 74 Q N -0.347 119.726 119.800 0.455 0.000 2.331 74 Q HA 0.302 5.159 4.340 0.631 -0.138 0.257 74 Q C -0.931 175.332 176.000 0.437 0.000 0.957 74 Q CA -0.508 55.574 55.803 0.464 0.000 0.923 74 Q CB 1.371 30.281 28.738 0.287 0.000 1.212 74 Q HN -0.215 8.134 8.270 0.462 0.198 0.443 75 V N -0.039 120.141 119.914 0.444 0.000 2.769 75 V HA 0.408 4.635 4.120 0.178 0.000 0.312 75 V C -1.930 174.230 176.094 0.111 0.000 1.058 75 V CA -3.323 59.110 62.300 0.222 0.000 0.952 75 V CB 2.560 34.453 31.823 0.116 0.000 1.019 75 V HN -0.314 8.318 8.190 0.737 0.000 0.445 76 Q N -0.860 118.838 119.800 -0.169 0.000 2.421 76 Q HA 0.600 5.126 4.340 -0.020 -0.198 0.280 76 Q C -1.789 174.156 176.000 -0.092 0.000 1.085 76 Q CA -2.481 53.216 55.803 -0.176 0.000 0.807 76 Q CB 4.644 33.223 28.738 -0.264 0.000 1.405 76 Q HN -0.203 7.865 8.270 -0.338 0.000 0.419 77 C N 2.956 122.249 119.300 -0.012 0.000 2.373 77 C HA 0.672 5.419 4.460 0.092 -0.232 0.354 77 C C 1.272 176.432 174.990 0.283 0.000 1.249 77 C CA -1.203 57.830 59.018 0.025 0.000 1.784 77 C CB -0.113 27.428 27.740 -0.331 0.000 2.408 77 C HN 0.663 8.712 8.230 -0.061 0.145 0.542 78 F N 6.316 126.400 119.950 0.223 0.000 2.502 78 F HA -0.157 4.200 4.527 -0.283 0.000 0.298 78 F C -0.650 175.111 175.800 -0.065 0.000 1.111 78 F CA 1.615 59.520 58.000 -0.159 0.000 1.445 78 F CB -0.492 38.232 39.000 -0.460 0.000 1.081 78 F HN -0.143 8.563 8.300 0.676 0.000 0.558 79 A N 0.027 122.259 122.820 -0.980 0.000 1.832 79 A HA -0.243 3.609 4.320 -0.780 0.000 0.214 79 A C 1.657 179.090 177.584 -0.252 0.000 1.242 79 A CA 2.670 54.237 52.037 -0.783 0.000 0.603 79 A CB -0.663 17.727 19.000 -1.016 0.000 0.902 79 A HN -0.361 7.254 8.150 -0.821 0.042 0.455 80 C N -6.256 112.906 119.300 -0.230 0.000 2.485 80 C HA -0.035 4.421 4.460 -0.006 0.000 0.278 80 C C 0.437 175.354 174.990 -0.121 0.000 1.356 80 C CA -0.609 58.351 59.018 -0.097 0.000 1.747 80 C CB 0.616 28.306 27.740 -0.084 0.000 2.001 80 C HN -0.592 7.454 8.230 -0.306 0.000 0.501 81 G N 1.517 110.252 108.800 -0.107 0.000 2.754 81 G HA2 -0.222 3.881 3.960 0.045 0.000 0.215 81 G HA3 -0.222 3.681 3.960 -0.094 0.000 0.215 81 G C -1.020 173.756 174.900 -0.207 0.000 1.121 81 G CA -0.254 44.798 45.100 -0.081 0.000 0.954 81 G HN -0.604 7.631 8.290 -0.091 0.000 0.511 82 G N -0.419 108.331 108.800 -0.084 0.000 2.671 82 G HA2 0.213 4.174 3.960 0.002 0.000 0.318 82 G HA3 0.213 4.382 3.960 0.350 0.000 0.318 82 G C -2.005 173.029 174.900 0.223 0.000 1.250 82 G CA -0.905 44.278 45.100 0.139 0.000 1.028 82 G HN -0.637 7.633 8.290 -0.032 0.000 0.501 83 K N 7.260 127.835 120.400 0.292 0.000 2.143 83 K HA 0.331 4.852 4.320 0.104 -0.138 0.272 83 K C -1.422 175.253 176.600 0.126 0.000 1.001 83 K CA -0.411 55.975 56.287 0.165 0.000 0.915 83 K CB 1.775 34.349 32.500 0.124 0.000 1.047 83 K HN 0.191 8.685 8.250 0.406 0.000 0.458 84 L N 4.334 125.602 121.223 0.075 0.000 2.505 84 L HA 0.325 4.485 4.340 -0.301 0.000 0.266 84 L C -2.536 174.197 176.870 -0.229 0.000 0.954 84 L CA -0.512 54.191 54.840 -0.229 0.000 0.852 84 L CB 3.323 45.074 42.059 -0.513 0.000 1.282 84 L HN 0.792 9.126 8.230 0.174 0.000 0.403 85 K N 0.065 120.236 120.400 -0.383 0.000 2.433 85 K HA 0.257 4.574 4.320 -0.004 0.000 0.252 85 K C -0.693 175.701 176.600 -0.344 0.000 1.015 85 K CA -1.704 54.461 56.287 -0.204 0.000 0.860 85 K CB 2.141 34.640 32.500 -0.002 0.000 1.359 85 K HN 0.046 8.055 8.250 -0.402 0.000 0.452 86 N N -2.358 116.288 118.700 -0.090 0.000 2.815 86 N HA -0.301 4.480 4.740 0.069 0.000 0.249 86 N C -0.784 174.660 175.510 -0.110 0.000 1.114 86 N CA 0.782 53.799 53.050 -0.054 0.000 0.717 86 N CB -0.823 37.606 38.487 -0.098 0.000 1.074 86 N HN 0.366 8.799 8.380 0.088 0.000 0.555 87 W N -3.870 117.367 121.300 -0.105 0.000 2.073 87 W HA -0.184 4.309 4.660 -0.279 0.000 0.358 87 W C 0.213 176.413 176.519 -0.532 0.000 1.321 87 W CA 0.844 57.968 57.345 -0.369 0.000 1.317 87 W CB 0.633 29.782 29.460 -0.519 0.000 1.226 87 W HN -0.349 7.920 8.180 0.178 0.019 0.622 88 E N -2.674 117.321 120.200 -0.341 0.000 2.429 88 E HA 0.305 4.791 4.350 0.228 0.000 0.276 88 E C -2.302 174.330 176.600 0.054 0.000 0.953 88 E CA -2.275 54.095 56.400 -0.050 0.000 0.787 88 E CB 1.919 31.645 29.700 0.044 0.000 1.307 88 E HN -0.008 8.253 8.360 -0.165 0.000 0.458 89 P HA -0.188 4.430 4.420 0.330 0.000 0.270 89 P C 0.024 177.401 177.300 0.130 0.000 1.242 89 P CA 0.649 63.896 63.100 0.246 0.000 0.768 89 P CB -0.488 31.325 31.700 0.187 0.000 0.820 90 G N 5.644 114.511 108.800 0.111 0.000 2.352 90 G HA2 -0.296 3.703 3.960 0.064 0.000 0.204 90 G HA3 -0.296 3.701 3.960 0.062 0.000 0.204 90 G C -0.910 174.028 174.900 0.063 0.000 1.004 90 G CA -0.274 44.869 45.100 0.072 0.000 0.648 90 G HN 0.351 8.721 8.290 0.133 0.000 0.491 91 D N 3.686 124.132 120.400 0.078 0.000 2.359 91 D HA 0.029 4.710 4.640 0.068 0.000 0.250 91 D C -0.732 175.640 176.300 0.120 0.000 1.264 91 D CA -0.105 53.956 54.000 0.101 0.000 0.911 91 D CB -0.316 40.569 40.800 0.142 0.000 1.056 91 D HN -0.407 7.944 8.370 0.080 0.068 0.499 92 R N 4.910 125.452 120.500 0.071 0.000 2.523 92 R HA -0.322 4.052 4.340 0.058 0.000 0.281 92 R C 1.420 177.781 176.300 0.102 0.000 0.969 92 R CA 0.665 56.802 56.100 0.062 0.000 1.093 92 R CB 0.697 31.003 30.300 0.010 0.000 0.917 92 R HN -0.359 7.935 8.270 0.041 0.000 0.408 93 A N 7.923 130.760 122.820 0.028 0.000 1.883 93 A HA -0.358 3.584 4.320 -0.629 0.000 0.222 93 A C 1.563 179.281 177.584 0.223 0.000 1.339 93 A CA 3.721 55.680 52.037 -0.130 0.000 0.692 93 A CB -0.342 18.600 19.000 -0.097 0.000 0.845 93 A HN 0.755 8.916 8.150 0.017 0.000 0.467 94 W N -6.432 114.931 121.300 0.106 0.000 2.770 94 W HA 0.109 5.012 4.660 0.404 0.000 0.256 94 W C 1.048 177.710 176.519 0.239 0.000 1.291 94 W CA -0.858 56.643 57.345 0.259 0.000 1.396 94 W CB -1.130 28.469 29.460 0.231 0.000 1.114 94 W HN -0.009 8.634 8.180 0.772 0.000 0.637 95 S N 2.346 117.929 115.700 -0.196 0.000 2.387 95 S HA -0.395 3.733 4.470 -0.569 0.000 0.230 95 S C 2.110 176.693 174.600 -0.028 0.000 1.035 95 S CA 4.048 62.079 58.200 -0.282 0.000 1.014 95 S CB -0.483 62.605 63.200 -0.187 0.000 0.836 95 S HN -0.211 7.901 8.310 -0.101 0.137 0.466 96 E N -0.053 120.252 120.200 0.176 0.000 2.318 96 E HA -0.206 4.177 4.350 0.054 0.000 0.193 96 E C 1.237 177.939 176.600 0.170 0.000 0.998 96 E CA 1.696 58.172 56.400 0.126 0.000 0.859 96 E CB 0.038 29.768 29.700 0.049 0.000 0.812 96 E HN -0.648 7.883 8.360 0.312 0.016 0.492 97 H N 1.117 120.329 119.070 0.236 0.000 2.353 97 H HA -0.310 4.393 4.556 0.246 0.000 0.300 97 H C 2.093 177.562 175.328 0.236 0.000 1.090 97 H CA 3.436 59.650 56.048 0.277 0.000 1.327 97 H CB 0.191 30.182 29.762 0.382 0.000 1.383 97 H HN -0.517 7.886 8.280 0.496 0.174 0.508 98 R N -1.801 118.749 120.500 0.083 0.000 2.090 98 R HA -0.104 4.319 4.340 -0.060 -0.119 0.228 98 R C 2.035 178.361 176.300 0.043 0.000 1.110 98 R CA 2.117 58.205 56.100 -0.020 0.000 0.973 98 R CB -0.415 29.828 30.300 -0.094 0.000 0.869 98 R HN 0.003 8.332 8.270 0.097 0.000 0.440 99 R N -2.334 118.199 120.500 0.055 0.000 2.105 99 R HA -0.229 4.113 4.340 0.004 0.000 0.239 99 R C 2.002 178.329 176.300 0.045 0.000 1.135 99 R CA 2.736 58.870 56.100 0.056 0.000 0.967 99 R CB 0.147 30.503 30.300 0.094 0.000 0.861 99 R HN -0.549 7.682 8.270 0.055 0.072 0.442 100 H N -4.478 114.510 119.070 -0.136 0.000 2.547 100 H HA -0.036 4.321 4.556 -0.331 0.000 0.272 100 H C -0.021 174.997 175.328 -0.517 0.000 0.971 100 H CA 1.860 57.695 56.048 -0.355 0.000 1.245 100 H CB 1.481 30.976 29.762 -0.445 0.000 1.440 100 H HN -0.525 7.882 8.280 0.227 0.009 0.540 101 F N -1.467 118.595 119.950 0.187 0.000 2.946 101 F HA 0.273 4.860 4.527 0.100 0.000 0.375 101 F C -1.702 174.126 175.800 0.047 0.000 1.320 101 F CA -3.107 54.978 58.000 0.143 0.000 1.181 101 F CB 1.421 40.571 39.000 0.250 0.000 2.051 101 F HN -0.296 7.939 8.300 0.218 0.196 0.622 102 P HA -0.026 4.402 4.420 0.026 0.007 0.245 102 P C -1.207 176.143 177.300 0.084 0.000 1.212 102 P CA 0.538 63.684 63.100 0.077 0.000 0.774 102 P CB 0.105 31.834 31.700 0.049 0.000 0.999 103 N N -2.608 116.168 118.700 0.127 0.000 2.322 103 N HA 0.017 4.814 4.740 0.096 0.000 0.216 103 N C -0.716 174.849 175.510 0.091 0.000 1.144 103 N CA -0.267 52.847 53.050 0.107 0.000 0.830 103 N CB -0.503 38.052 38.487 0.114 0.000 1.034 103 N HN -0.132 8.285 8.380 0.194 0.079 0.484 104 C N 2.380 121.708 119.300 0.047 0.000 2.464 104 C HA 0.079 4.508 4.460 -0.051 0.000 0.370 104 C C 0.636 175.624 174.990 -0.004 0.000 1.267 104 C CA -0.185 58.813 59.018 -0.032 0.000 1.781 104 C CB -1.361 26.315 27.740 -0.106 0.000 2.431 104 C HN -0.550 7.601 8.230 0.034 0.100 0.556 105 F N 8.149 128.158 119.950 0.099 0.000 2.373 105 F HA -0.270 4.293 4.527 0.059 0.000 0.300 105 F C -0.292 175.571 175.800 0.103 0.000 1.080 105 F CA 0.430 58.476 58.000 0.076 0.000 1.417 105 F CB -1.085 37.938 39.000 0.038 0.000 1.070 105 F HN 0.429 8.726 8.300 -0.004 0.000 0.546 106 F N -0.449 119.250 119.950 -0.418 0.000 2.149 106 F HA -0.239 4.309 4.527 0.035 0.000 0.294 106 F C 1.125 176.905 175.800 -0.034 0.000 1.095 106 F CA 2.450 60.338 58.000 -0.187 0.000 1.276 106 F CB 0.781 39.575 39.000 -0.342 0.000 1.023 106 F HN -0.873 7.042 8.300 -0.559 0.049 0.480 107 V N -1.476 118.642 119.914 0.340 0.000 2.220 107 V HA -0.510 4.025 4.120 0.691 0.000 0.250 107 V C 1.547 177.858 176.094 0.361 0.000 1.056 107 V CA 3.625 66.206 62.300 0.468 0.000 1.016 107 V CB -0.370 31.635 31.823 0.303 0.000 0.639 107 V HN -0.813 7.509 8.190 0.220 0.000 0.446 108 L N -2.231 119.113 121.223 0.202 0.000 1.915 108 L HA -0.228 4.205 4.340 0.155 0.000 0.225 108 L C 1.756 178.681 176.870 0.092 0.000 1.084 108 L CA 2.282 57.208 54.840 0.142 0.000 0.788 108 L CB -0.250 41.874 42.059 0.109 0.000 0.892 108 L HN -0.833 7.500 8.230 0.170 0.000 0.434 109 G N -5.178 103.646 108.800 0.040 0.000 2.848 109 G HA2 -0.038 3.923 3.960 0.001 0.000 0.208 109 G HA3 -0.038 3.916 3.960 -0.011 0.000 0.208 109 G C 0.046 174.866 174.900 -0.134 0.000 1.152 109 G CA -0.387 44.702 45.100 -0.019 0.000 0.789 109 G HN 0.019 8.350 8.290 0.068 0.000 0.531 110 R N -0.977 119.371 120.500 -0.253 0.000 1.384 110 R HA -0.554 3.413 4.340 -0.762 -0.084 0.053 110 R C -1.236 174.444 176.300 -1.033 0.000 0.951 110 R CA 2.059 57.790 56.100 -0.615 0.000 1.970 110 R CB -0.985 29.116 30.300 -0.331 0.000 0.294 110 R HN 0.375 8.478 8.270 -0.136 0.086 0.723 111 N N -0.936 117.477 118.700 -0.479 0.000 6.126 111 N HA -0.260 4.386 4.740 -0.157 0.000 0.400 111 N C -1.332 174.056 175.510 -0.205 0.000 1.215 111 N CA 0.610 53.477 53.050 -0.305 0.000 2.114 111 N CB -0.082 38.232 38.487 -0.288 0.000 0.683 111 N HN -0.010 8.113 8.380 -0.298 0.079 0.547 112 L N -4.698 116.486 121.223 -0.066 0.000 0.594 112 L HA -0.328 4.025 4.340 0.022 0.000 0.356 112 L C -0.563 176.289 176.870 -0.029 0.000 0.969 112 L CA 0.703 55.534 54.840 -0.016 0.000 1.223 112 L CB -1.209 40.850 42.059 -0.000 0.000 0.040 112 L HN 0.109 8.320 8.230 -0.032 0.000 0.092 113 N N 0.519 119.213 118.700 -0.011 0.000 2.005 113 N HA -0.258 4.476 4.740 -0.010 0.000 0.194 113 N C 1.079 176.575 175.510 -0.023 0.000 1.088 113 N CA 1.994 55.036 53.050 -0.012 0.000 0.889 113 N CB -0.256 38.228 38.487 -0.004 0.000 1.069 113 N HN 0.171 8.552 8.380 0.002 0.000 0.444 114 I N -6.035 114.522 120.570 -0.022 0.000 4.013 114 I HA -0.435 3.726 4.170 -0.016 0.000 0.126 114 I C -0.129 175.976 176.117 -0.020 0.000 1.122 114 I CA 1.021 62.307 61.300 -0.024 0.000 2.729 114 I CB -0.658 37.318 38.000 -0.039 0.000 1.642 114 I HN -0.013 8.188 8.210 -0.016 0.000 0.341 115 R N 1.354 121.846 120.500 -0.014 0.000 2.126 115 R HA -0.309 4.023 4.340 -0.013 0.000 0.224 115 R C 1.952 178.248 176.300 -0.006 0.000 1.128 115 R CA 2.673 58.767 56.100 -0.010 0.000 0.895 115 R CB -0.553 29.743 30.300 -0.007 0.000 0.817 115 R HN 0.282 8.518 8.270 -0.012 0.028 0.435 116 S N -3.746 111.953 115.700 -0.003 0.000 1.480 116 S HA -0.342 4.129 4.470 0.001 0.000 0.244 116 S C -0.445 174.156 174.600 0.002 0.000 0.702 116 S CA 1.904 60.104 58.200 0.001 0.000 1.288 116 S CB -1.598 61.604 63.200 0.002 0.000 1.411 116 S HN 0.159 8.467 8.310 -0.003 0.000 0.505 117 E N 0.000 120.201 120.200 0.002 0.000 2.725 117 E HA 0.000 4.353 4.350 0.004 0.000 0.291 117 E CA 0.000 56.402 56.400 0.003 0.000 0.976 117 E CB 0.000 29.702 29.700 0.004 0.000 0.812 117 E HN 0.000 8.295 8.360 0.001 0.066 0.440