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 1kmd_1_A DATA FIRST_RESID 8 DATA SEQUENCE KMSEKLRIKV DDVKINPKYV LYGVSTPNKR LYKRYSEFWK LKTRLERDVG DATA SEQUENCE STIPYDFPEK PGVLDRRWQR RYDDPEMIDE RRIGLERFLN ELYNDRFDSR DATA SEQUENCE WRDTKIAQDF LQLSKPN 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 8 K HA 0.000 4.334 4.320 0.024 0.000 0.191 8 K C 0.000 176.620 176.600 0.034 0.000 0.988 8 K CA 0.000 56.303 56.287 0.026 0.000 0.838 8 K CB 0.000 32.514 32.500 0.024 0.000 1.064 9 M N 1.323 120.943 119.600 0.033 0.000 2.513 9 M HA 0.192 4.701 4.480 0.048 0.000 0.291 9 M C -0.985 175.340 176.300 0.041 0.000 1.190 9 M CA -0.004 55.321 55.300 0.040 0.000 0.960 9 M CB 1.138 33.759 32.600 0.036 0.000 1.517 9 M HN 0.349 8.657 8.290 0.029 0.000 0.499 10 S N 0.849 116.577 115.700 0.047 0.000 2.600 10 S HA -0.026 4.469 4.470 0.041 0.000 0.265 10 S C -0.763 173.861 174.600 0.040 0.000 1.325 10 S CA 0.082 58.309 58.200 0.044 0.000 1.002 10 S CB 0.886 64.114 63.200 0.048 0.000 0.921 10 S HN -0.096 8.245 8.310 0.052 0.000 0.554 11 E N 1.261 121.486 120.200 0.042 0.000 2.145 11 E HA 0.157 4.529 4.350 0.038 0.000 0.270 11 E C -0.830 175.802 176.600 0.053 0.000 0.906 11 E CA -0.818 55.608 56.400 0.042 0.000 0.761 11 E CB 1.879 31.602 29.700 0.038 0.000 1.116 11 E HN 0.378 8.764 8.360 0.043 0.000 0.408 12 K N 4.111 124.540 120.400 0.048 0.000 2.270 12 K HA 0.043 4.684 4.320 0.058 -0.285 0.276 12 K C -0.106 176.533 176.600 0.064 0.000 1.023 12 K CA -0.396 55.922 56.287 0.052 0.000 0.955 12 K CB 0.821 33.343 32.500 0.037 0.000 0.975 12 K HN 0.262 8.536 8.250 0.040 0.000 0.471 13 L N 2.108 123.381 121.223 0.084 0.000 2.325 13 L HA 0.225 4.622 4.340 0.094 0.000 0.279 13 L C -0.845 176.070 176.870 0.075 0.000 1.054 13 L CA -1.256 53.648 54.840 0.105 0.000 0.804 13 L CB 2.624 44.802 42.059 0.199 0.000 1.200 13 L HN 0.280 8.866 8.230 0.083 -0.307 0.436 14 R N 3.926 124.468 120.500 0.069 0.000 2.308 14 R HA 0.146 4.511 4.340 0.041 0.000 0.325 14 R C -0.987 175.348 176.300 0.058 0.000 1.161 14 R CA -0.227 55.904 56.100 0.051 0.000 1.022 14 R CB -0.983 29.342 30.300 0.042 0.000 1.091 14 R HN 0.314 8.627 8.270 0.072 0.000 0.497 15 I N 5.290 125.890 120.570 0.049 0.000 2.411 15 I HA 0.617 5.075 4.170 0.065 -0.250 0.284 15 I C -0.477 175.663 176.117 0.038 0.000 1.012 15 I CA -1.088 60.244 61.300 0.053 0.000 1.119 15 I CB 1.962 39.994 38.000 0.055 0.000 1.261 15 I HN -0.214 8.019 8.210 0.038 0.000 0.448 16 K N 7.165 127.590 120.400 0.042 0.000 2.545 16 K HA 0.375 4.915 4.320 0.029 -0.202 0.252 16 K C -0.937 175.693 176.600 0.051 0.000 0.948 16 K CA -1.916 54.393 56.287 0.037 0.000 0.827 16 K CB 2.497 35.016 32.500 0.031 0.000 1.128 16 K HN -0.204 8.074 8.250 0.047 0.000 0.429 17 V N 5.058 125.008 119.914 0.060 0.000 2.385 17 V HA 0.121 4.451 4.120 0.102 -0.148 0.269 17 V C -0.689 175.462 176.094 0.095 0.000 1.043 17 V CA -0.046 62.312 62.300 0.097 0.000 0.906 17 V CB -0.052 31.848 31.823 0.129 0.000 0.995 17 V HN 0.219 8.592 8.190 0.045 -0.156 0.467 18 D N 6.468 126.924 120.400 0.094 0.000 2.712 18 D HA 0.157 4.843 4.640 0.077 0.000 0.300 18 D C -1.700 174.648 176.300 0.079 0.000 1.521 18 D CA -0.136 53.910 54.000 0.076 0.000 0.790 18 D CB 1.400 42.231 40.800 0.052 0.000 1.155 18 D HN 0.114 8.542 8.370 0.096 0.000 0.456 19 D N -0.598 119.869 120.400 0.111 0.000 2.879 19 D HA 0.261 4.945 4.640 0.075 0.000 0.236 19 D C -1.989 174.361 176.300 0.083 0.000 1.171 19 D CA -0.161 53.906 54.000 0.111 0.000 0.868 19 D CB 3.419 44.322 40.800 0.172 0.000 1.598 19 D HN -0.562 7.894 8.370 0.144 0.000 0.497 20 V N 1.094 121.001 119.914 -0.013 0.000 2.697 20 V HA 0.227 4.371 4.120 -0.211 -0.151 0.300 20 V C -1.394 174.611 176.094 -0.149 0.000 1.115 20 V CA -0.901 61.294 62.300 -0.175 0.000 0.912 20 V CB 2.999 34.629 31.823 -0.323 0.000 1.024 20 V HN 0.313 8.503 8.190 0.000 0.000 0.431 21 K N 6.972 127.269 120.400 -0.172 0.000 2.464 21 K HA 0.381 4.623 4.320 -0.131 0.000 0.252 21 K C -0.999 175.515 176.600 -0.143 0.000 1.000 21 K CA -1.528 54.663 56.287 -0.160 0.000 0.951 21 K CB 0.557 32.925 32.500 -0.219 0.000 1.183 21 K HN -0.166 7.972 8.250 -0.186 0.000 0.445 22 I N 4.418 124.916 120.570 -0.121 0.000 2.517 22 I HA -0.059 4.075 4.170 -0.061 0.000 0.285 22 I C -0.894 175.174 176.117 -0.082 0.000 1.106 22 I CA -1.360 59.887 61.300 -0.087 0.000 1.402 22 I CB -1.420 36.523 38.000 -0.095 0.000 1.399 22 I HN 0.440 8.580 8.210 -0.117 0.000 0.535 23 N N 9.916 128.577 118.700 -0.064 0.000 2.272 23 N HA 0.420 5.093 4.740 -0.113 0.000 0.305 23 N C -2.090 173.413 175.510 -0.012 0.000 1.103 23 N CA -2.670 50.306 53.050 -0.123 0.000 0.791 23 N CB 1.050 39.344 38.487 -0.321 0.000 1.356 23 N HN -0.488 7.887 8.380 -0.008 0.000 0.486 24 P HA -0.147 4.382 4.420 0.183 0.000 0.223 24 P C -0.118 177.218 177.300 0.060 0.000 1.144 24 P CA 1.605 64.753 63.100 0.080 0.000 0.783 24 P CB 0.875 32.580 31.700 0.009 0.000 0.771 25 K N -5.000 115.310 120.400 -0.149 0.000 2.202 25 K HA -0.055 4.208 4.320 -0.095 0.000 0.201 25 K C -0.771 175.739 176.600 -0.151 0.000 1.051 25 K CA 0.928 57.094 56.287 -0.201 0.000 0.977 25 K CB 0.734 33.044 32.500 -0.316 0.000 0.792 25 K HN 0.056 8.098 8.250 -0.257 0.055 0.469 26 Y N -9.147 111.144 120.300 -0.015 0.000 2.732 26 Y HA 0.010 4.476 4.550 -0.140 0.000 0.342 26 Y C -2.792 173.194 175.900 0.144 0.000 1.203 26 Y CA -1.389 56.712 58.100 0.002 0.000 1.092 26 Y CB 1.216 39.666 38.460 -0.017 0.000 1.345 26 Y HN -0.876 7.020 8.280 -0.505 0.081 0.458 27 V N 1.723 121.879 119.914 0.402 0.000 2.350 27 V HA 0.079 4.269 4.120 0.117 0.000 0.276 27 V C -0.978 175.269 176.094 0.254 0.000 1.028 27 V CA 0.007 62.449 62.300 0.236 0.000 0.860 27 V CB 0.246 32.185 31.823 0.192 0.000 0.990 27 V HN 0.116 8.575 8.190 0.448 0.000 0.453 28 L N 6.408 127.717 121.223 0.144 0.000 2.399 28 L HA 0.353 5.047 4.340 0.359 -0.140 0.265 28 L C -0.711 176.191 176.870 0.052 0.000 1.089 28 L CA -1.104 53.860 54.840 0.206 0.000 0.802 28 L CB 1.793 43.943 42.059 0.151 0.000 1.180 28 L HN -0.406 7.853 8.230 0.049 0.000 0.454 29 Y N -1.037 119.413 120.300 0.249 0.000 2.361 29 Y HA 0.247 5.042 4.550 0.205 -0.122 0.337 29 Y C 0.119 176.202 175.900 0.305 0.000 0.965 29 Y CA -1.207 57.038 58.100 0.240 0.000 1.091 29 Y CB 3.497 42.078 38.460 0.202 0.000 1.182 29 Y HN 0.741 9.317 8.280 0.494 0.000 0.450 30 G N 3.434 112.476 108.800 0.404 0.000 2.639 30 G HA2 0.185 4.324 3.960 0.091 0.000 0.312 30 G HA3 0.185 4.296 3.960 0.250 0.000 0.312 30 G C -1.713 173.262 174.900 0.124 0.000 0.911 30 G CA -0.442 44.798 45.100 0.233 0.000 1.410 30 G HN 1.122 9.472 8.290 0.316 0.129 0.469 31 V N 6.615 126.584 119.914 0.092 0.000 2.389 31 V HA 0.023 4.213 4.120 0.117 0.000 0.264 31 V C -0.615 175.497 176.094 0.030 0.000 1.049 31 V CA -0.162 62.194 62.300 0.094 0.000 0.932 31 V CB 0.313 32.223 31.823 0.145 0.000 1.011 31 V HN 0.782 8.925 8.190 0.076 0.093 0.475 32 S N 7.651 123.373 115.700 0.037 0.000 2.565 32 S HA 0.092 4.556 4.470 -0.010 0.000 0.274 32 S C -1.412 173.214 174.600 0.043 0.000 1.309 32 S CA 0.072 58.284 58.200 0.020 0.000 1.043 32 S CB 0.482 63.696 63.200 0.023 0.000 0.939 32 S HN -0.066 8.278 8.310 0.055 0.000 0.504 33 T N -0.038 114.538 114.554 0.038 0.000 2.792 33 T HA 0.868 5.518 4.350 0.071 -0.258 0.303 33 T C -1.868 172.859 174.700 0.046 0.000 1.310 33 T CA -2.956 59.182 62.100 0.063 0.000 1.007 33 T CB 2.158 71.086 68.868 0.101 0.000 1.335 33 T HN -0.769 7.392 8.240 0.017 0.090 0.504 34 P HA -0.211 4.228 4.420 0.031 0.000 0.218 34 P C 0.118 177.432 177.300 0.023 0.000 1.147 34 P CA 2.122 65.244 63.100 0.037 0.000 0.827 34 P CB -0.016 31.710 31.700 0.042 0.000 0.778 35 N N -3.915 114.799 118.700 0.024 0.000 2.197 35 N HA -0.046 4.698 4.740 0.006 0.000 0.184 35 N C -0.391 175.118 175.510 -0.001 0.000 1.030 35 N CA 1.020 54.075 53.050 0.009 0.000 0.851 35 N CB 1.013 39.504 38.487 0.007 0.000 1.003 35 N HN 0.274 8.635 8.380 0.037 0.042 0.430 36 K N -5.050 115.347 120.400 -0.005 0.000 4.013 36 K HA 0.034 4.342 4.320 -0.019 0.000 0.473 36 K C -2.176 174.391 176.600 -0.054 0.000 1.041 36 K CA -0.579 55.691 56.287 -0.028 0.000 0.844 36 K CB 0.556 33.034 32.500 -0.037 0.000 1.583 36 K HN -0.781 7.473 8.250 0.006 0.000 0.617 37 R N -0.055 120.382 120.500 -0.105 0.000 2.248 37 R HA -0.004 4.395 4.340 -0.115 -0.128 0.328 37 R C -0.326 175.779 176.300 -0.325 0.000 1.067 37 R CA 0.038 56.026 56.100 -0.187 0.000 0.924 37 R CB 0.142 30.310 30.300 -0.220 0.000 1.013 37 R HN 0.113 8.325 8.270 -0.097 0.000 0.454 38 L N 6.507 127.584 121.223 -0.243 0.000 2.307 38 L HA 0.278 4.454 4.340 -0.273 0.000 0.284 38 L C -1.543 175.202 176.870 -0.208 0.000 1.023 38 L CA -0.904 53.798 54.840 -0.229 0.000 0.810 38 L CB 3.249 45.249 42.059 -0.099 0.000 1.231 38 L HN 0.828 8.864 8.230 -0.137 0.111 0.423 39 Y N 2.751 123.071 120.300 0.034 0.000 2.383 39 Y HA 0.446 5.316 4.550 0.101 -0.259 0.344 39 Y C 0.041 175.963 175.900 0.037 0.000 0.986 39 Y CA -0.904 57.235 58.100 0.064 0.000 1.175 39 Y CB 0.317 38.817 38.460 0.067 0.000 1.152 39 Y HN 0.286 8.509 8.280 -0.096 0.000 0.511 40 K N 3.509 124.054 120.400 0.241 0.000 2.439 40 K HA 0.404 4.752 4.320 0.046 0.000 0.260 40 K C -2.460 174.297 176.600 0.263 0.000 1.032 40 K CA -1.979 54.379 56.287 0.118 0.000 0.882 40 K CB 4.480 36.928 32.500 -0.086 0.000 1.420 40 K HN 0.307 8.759 8.250 0.337 0.000 0.455 41 R N -0.615 120.006 120.500 0.202 0.000 2.740 41 R HA 0.329 4.943 4.340 0.455 0.000 0.282 41 R C 1.285 177.799 176.300 0.357 0.000 0.969 41 R CA -1.296 54.987 56.100 0.306 0.000 0.918 41 R CB 2.203 32.600 30.300 0.162 0.000 1.175 41 R HN 0.162 8.482 8.270 0.083 0.000 0.464 42 Y N 7.147 127.601 120.300 0.258 0.000 2.151 42 Y HA -0.436 4.276 4.550 0.269 0.000 0.284 42 Y C 0.643 176.739 175.900 0.327 0.000 1.166 42 Y CA 4.152 62.397 58.100 0.241 0.000 1.163 42 Y CB 0.183 38.716 38.460 0.121 0.000 0.974 42 Y HN 0.942 9.538 8.280 0.527 0.000 0.511 43 S N -2.958 112.923 115.700 0.300 0.000 2.440 43 S HA -0.457 4.133 4.470 0.199 0.000 0.238 43 S C 1.557 176.257 174.600 0.167 0.000 1.010 43 S CA 2.965 61.286 58.200 0.201 0.000 0.972 43 S CB -0.451 62.842 63.200 0.155 0.000 0.774 43 S HN 0.328 8.842 8.310 0.350 0.007 0.501 44 E N 1.099 121.402 120.200 0.172 0.000 2.170 44 E HA -0.190 4.228 4.350 0.113 0.000 0.191 44 E C 1.921 178.664 176.600 0.239 0.000 0.981 44 E CA 2.395 58.891 56.400 0.160 0.000 0.830 44 E CB -0.184 29.565 29.700 0.082 0.000 0.775 44 E HN -0.224 8.069 8.360 0.202 0.188 0.470 45 F N 0.689 120.736 119.950 0.160 0.000 2.206 45 F HA -0.250 4.314 4.527 0.062 0.000 0.298 45 F C 1.166 176.846 175.800 -0.200 0.000 1.090 45 F CA 3.645 61.656 58.000 0.019 0.000 1.323 45 F CB 0.496 39.465 39.000 -0.052 0.000 1.028 45 F HN -0.540 7.860 8.300 0.366 0.119 0.492 46 W N -0.463 120.702 121.300 -0.225 0.000 2.379 46 W HA -0.475 3.510 4.660 -1.125 0.000 0.307 46 W C 0.235 176.537 176.519 -0.361 0.000 1.200 46 W CA 3.581 60.560 57.345 -0.610 0.000 1.297 46 W CB 0.584 29.695 29.460 -0.582 0.000 1.140 46 W HN -0.126 8.155 8.180 0.169 0.000 0.507 47 K N -3.151 117.150 120.400 -0.164 0.000 2.280 47 K HA -0.360 3.768 4.320 -0.320 0.000 0.202 47 K C 2.231 178.686 176.600 -0.243 0.000 1.047 47 K CA 2.523 58.686 56.287 -0.206 0.000 0.942 47 K CB -0.939 31.543 32.500 -0.030 0.000 0.739 47 K HN -0.638 7.644 8.250 0.053 0.000 0.457 48 L N -0.384 120.683 121.223 -0.260 0.000 2.162 48 L HA -0.148 4.075 4.340 -0.196 0.000 0.205 48 L C 1.105 177.810 176.870 -0.275 0.000 1.086 48 L CA 2.355 57.016 54.840 -0.299 0.000 0.778 48 L CB 0.085 41.774 42.059 -0.617 0.000 0.928 48 L HN -0.668 7.261 8.230 -0.233 0.161 0.446 49 K N -0.671 119.506 120.400 -0.372 0.000 1.963 49 K HA -0.329 4.025 4.320 0.056 0.000 0.216 49 K C 2.148 178.585 176.600 -0.272 0.000 1.045 49 K CA 3.370 59.508 56.287 -0.248 0.000 0.954 49 K CB -0.587 31.659 32.500 -0.424 0.000 0.732 49 K HN -0.376 7.501 8.250 -0.471 0.090 0.442 50 T N -1.691 112.516 114.554 -0.578 0.000 2.760 50 T HA -0.330 4.077 4.350 -0.351 -0.268 0.269 50 T C 2.147 176.713 174.700 -0.223 0.000 1.047 50 T CA 3.202 65.031 62.100 -0.452 0.000 1.139 50 T CB -0.426 68.050 68.868 -0.653 0.000 0.855 50 T HN -0.544 7.123 8.240 -0.954 0.000 0.471 51 R N 0.825 121.204 120.500 -0.202 0.000 2.070 51 R HA -0.279 4.001 4.340 -0.099 0.000 0.232 51 R C 2.221 178.506 176.300 -0.025 0.000 1.138 51 R CA 2.583 58.621 56.100 -0.103 0.000 0.936 51 R CB -0.864 29.379 30.300 -0.096 0.000 0.839 51 R HN -0.737 7.334 8.270 -0.278 0.032 0.429 52 L N -2.286 118.963 121.223 0.043 0.000 2.137 52 L HA -0.461 3.937 4.340 0.097 0.000 0.213 52 L C 2.320 179.295 176.870 0.174 0.000 1.085 52 L CA 3.323 58.265 54.840 0.170 0.000 0.760 52 L CB -0.780 41.534 42.059 0.425 0.000 0.893 52 L HN -0.382 7.855 8.230 0.013 0.000 0.434 53 E N -1.761 118.530 120.200 0.152 0.000 2.077 53 E HA -0.262 4.416 4.350 0.220 -0.195 0.193 53 E C 2.208 178.821 176.600 0.022 0.000 0.989 53 E CA 2.731 59.203 56.400 0.119 0.000 0.800 53 E CB -0.248 29.485 29.700 0.054 0.000 0.746 53 E HN -0.487 7.801 8.360 0.090 0.126 0.452 54 R N -3.383 117.111 120.500 -0.011 0.000 2.223 54 R HA -0.034 4.290 4.340 -0.026 0.000 0.198 54 R C 1.827 178.104 176.300 -0.039 0.000 0.984 54 R CA 1.220 57.302 56.100 -0.029 0.000 1.018 54 R CB -0.145 30.133 30.300 -0.037 0.000 0.945 54 R HN -0.312 7.844 8.270 -0.018 0.104 0.479 55 D N -1.003 119.373 120.400 -0.039 0.000 2.201 55 D HA -0.003 4.608 4.640 -0.048 0.000 0.209 55 D C 1.315 177.560 176.300 -0.091 0.000 0.961 55 D CA 2.996 56.965 54.000 -0.051 0.000 0.861 55 D CB 0.604 41.383 40.800 -0.034 0.000 0.997 55 D HN 0.223 8.345 8.370 -0.022 0.235 0.486 56 V N -3.781 116.053 119.914 -0.134 0.000 2.725 56 V HA -0.066 3.909 4.120 -0.242 0.000 0.247 56 V C 0.938 176.892 176.094 -0.232 0.000 1.058 56 V CA 0.161 62.301 62.300 -0.267 0.000 1.080 56 V CB 0.679 32.159 31.823 -0.573 0.000 0.713 56 V HN -0.028 7.972 8.190 -0.089 0.137 0.465 57 G N -1.924 106.787 108.800 -0.148 0.000 2.136 57 G HA2 -0.267 3.742 3.960 -0.057 0.000 0.242 57 G HA3 -0.267 3.635 3.960 -0.097 0.000 0.242 57 G C -0.366 174.480 174.900 -0.090 0.000 0.989 57 G CA 0.257 45.299 45.100 -0.097 0.000 0.682 57 G HN -0.533 7.595 8.290 -0.109 0.097 0.522 58 S N -0.973 114.660 115.700 -0.112 0.000 2.634 58 S HA 0.424 4.899 4.470 0.010 0.000 0.296 58 S C -1.260 173.496 174.600 0.259 0.000 1.104 58 S CA -0.880 57.316 58.200 -0.007 0.000 0.920 58 S CB 2.373 65.468 63.200 -0.176 0.000 1.111 58 S HN -0.308 7.867 8.310 -0.167 0.035 0.493 59 T N -0.220 114.494 114.554 0.266 0.000 2.832 59 T HA -0.019 4.446 4.350 0.190 0.000 0.296 59 T C -0.738 174.106 174.700 0.239 0.000 0.968 59 T CA -0.427 61.807 62.100 0.225 0.000 1.107 59 T CB 0.412 69.343 68.868 0.106 0.000 0.916 59 T HN 0.110 8.465 8.240 0.192 0.000 0.517 60 I N 4.617 125.199 120.570 0.019 0.000 2.342 60 I HA 0.162 3.783 4.170 -0.915 0.000 0.291 60 I C -1.683 174.218 176.117 -0.360 0.000 1.010 60 I CA -3.593 57.437 61.300 -0.450 0.000 1.308 60 I CB 2.367 40.129 38.000 -0.397 0.000 1.400 60 I HN 0.147 8.399 8.210 0.069 0.000 0.488 61 P HA 0.100 4.401 4.420 -0.199 0.000 0.244 61 P C -2.084 174.983 177.300 -0.388 0.000 1.632 61 P CA -0.274 62.586 63.100 -0.400 0.000 0.944 61 P CB -0.162 31.299 31.700 -0.398 0.000 1.569 62 Y N 0.082 120.317 120.300 -0.108 0.000 2.331 62 Y HA -0.012 4.510 4.550 -0.047 0.000 0.338 62 Y C -0.817 175.171 175.900 0.147 0.000 0.992 62 Y CA -2.153 55.951 58.100 0.008 0.000 1.121 62 Y CB 0.969 39.476 38.460 0.078 0.000 1.184 62 Y HN -0.453 7.602 8.280 -0.199 0.106 0.469 63 D N 4.755 125.326 120.400 0.285 0.000 2.371 63 D HA -0.003 4.766 4.640 0.215 0.000 0.256 63 D C -1.529 174.932 176.300 0.269 0.000 1.193 63 D CA 1.244 55.376 54.000 0.219 0.000 0.881 63 D CB 0.715 41.585 40.800 0.117 0.000 1.143 63 D HN 0.350 8.876 8.370 0.259 0.000 0.473 64 F N 4.359 124.428 119.950 0.198 0.000 3.034 64 F HA 0.321 4.958 4.527 0.184 0.000 0.371 64 F C -2.096 173.830 175.800 0.210 0.000 1.233 64 F CA -3.806 54.337 58.000 0.238 0.000 1.134 64 F CB 2.850 42.072 39.000 0.369 0.000 1.495 64 F HN -0.122 8.412 8.300 0.390 0.000 0.563 65 P HA 0.171 4.702 4.420 0.185 0.000 0.286 65 P C -1.603 175.799 177.300 0.170 0.000 1.321 65 P CA -0.418 62.805 63.100 0.205 0.000 0.790 65 P CB 0.446 32.199 31.700 0.089 0.000 0.897 66 E N 2.925 123.133 120.200 0.013 0.000 2.214 66 E HA 0.134 4.390 4.350 -0.157 0.000 0.274 66 E C -0.892 175.623 176.600 -0.142 0.000 0.977 66 E CA -0.622 55.639 56.400 -0.233 0.000 0.827 66 E CB 1.844 31.061 29.700 -0.804 0.000 1.130 66 E HN 0.122 8.509 8.360 0.044 0.000 0.394 67 K N 3.316 123.634 120.400 -0.137 0.000 2.182 67 K HA 0.451 4.727 4.320 -0.073 0.000 0.262 67 K C -2.031 174.511 176.600 -0.098 0.000 0.957 67 K CA -2.939 53.295 56.287 -0.088 0.000 0.842 67 K CB -0.184 32.286 32.500 -0.050 0.000 1.099 67 K HN 0.154 8.308 8.250 -0.160 0.000 0.438 68 P HA -0.003 4.378 4.420 -0.065 0.000 0.268 68 P C -0.250 177.019 177.300 -0.051 0.000 1.205 68 P CA -0.360 62.700 63.100 -0.067 0.000 0.771 68 P CB 0.611 32.270 31.700 -0.069 0.000 0.858 69 G N 3.158 111.937 108.800 -0.035 0.000 4.040 69 G HA2 0.158 4.115 3.960 -0.006 0.000 0.328 69 G HA3 0.158 4.115 3.960 -0.006 0.000 0.328 69 G C -0.077 174.822 174.900 -0.001 0.000 1.503 69 G CA -0.187 44.907 45.100 -0.011 0.000 0.909 69 G HN -0.108 8.161 8.290 -0.035 0.000 0.495 70 V N 1.710 121.621 119.914 -0.004 0.000 2.300 70 V HA -0.020 4.103 4.120 0.005 0.000 0.233 70 V C 0.648 176.753 176.094 0.018 0.000 1.052 70 V CA 0.920 63.222 62.300 0.004 0.000 1.026 70 V CB 0.360 32.180 31.823 -0.005 0.000 0.661 70 V HN -0.038 8.143 8.190 -0.015 0.000 0.470 71 L N -1.246 119.992 121.223 0.025 0.000 3.263 71 L HA 0.260 4.625 4.340 0.041 0.000 0.349 71 L C -2.009 174.899 176.870 0.063 0.000 1.313 71 L CA -0.031 54.833 54.840 0.040 0.000 0.830 71 L CB 0.142 42.221 42.059 0.034 0.000 1.271 71 L HN -0.490 7.752 8.230 0.019 0.000 0.596 72 D N -0.518 119.930 120.400 0.079 0.000 2.346 72 D HA -0.040 4.697 4.640 0.162 0.000 0.260 72 D C 0.002 176.395 176.300 0.154 0.000 1.252 72 D CA 0.159 54.248 54.000 0.148 0.000 0.895 72 D CB 0.288 41.191 40.800 0.173 0.000 1.097 72 D HN -0.083 8.322 8.370 0.059 0.000 0.489 73 R N 2.183 122.767 120.500 0.139 0.000 2.156 73 R HA -0.070 4.320 4.340 0.083 0.000 0.207 73 R C 1.793 178.137 176.300 0.073 0.000 1.040 73 R CA 1.567 57.722 56.100 0.092 0.000 1.013 73 R CB 0.240 30.578 30.300 0.063 0.000 0.931 73 R HN 0.262 8.620 8.270 0.147 0.000 0.465 74 R N -0.487 120.066 120.500 0.088 0.000 2.127 74 R HA -0.085 4.205 4.340 -0.084 0.000 0.217 74 R C 0.491 176.691 176.300 -0.166 0.000 1.074 74 R CA 1.900 57.956 56.100 -0.073 0.000 0.991 74 R CB -0.600 29.609 30.300 -0.153 0.000 0.895 74 R HN 0.159 8.531 8.270 0.170 0.000 0.450 75 W N -0.197 121.106 121.300 0.006 0.000 3.269 75 W HA 0.172 4.834 4.660 0.003 0.000 0.413 75 W C -1.109 175.415 176.519 0.008 0.000 1.057 75 W CA -1.299 56.049 57.345 0.005 0.000 1.953 75 W CB -1.211 28.251 29.460 0.003 0.000 1.053 75 W HN -0.067 8.369 8.180 0.428 0.000 0.753 76 Q N -0.200 119.691 119.800 0.151 0.000 2.479 76 Q HA -0.231 4.185 4.340 0.128 0.000 0.267 76 Q C 0.057 176.113 176.000 0.094 0.000 1.071 76 Q CA 1.303 57.173 55.803 0.112 0.000 0.935 76 Q CB 0.642 29.424 28.738 0.073 0.000 1.295 76 Q HN -0.433 7.793 8.270 0.098 0.103 0.476 77 R N 0.502 121.057 120.500 0.092 0.000 2.771 77 R HA 0.345 4.718 4.340 0.055 0.000 0.274 77 R C -1.393 174.955 176.300 0.080 0.000 0.987 77 R CA -1.452 54.694 56.100 0.076 0.000 0.908 77 R CB 1.730 32.079 30.300 0.082 0.000 1.213 77 R HN 0.156 8.487 8.270 0.102 0.000 0.468 78 R N 1.951 122.470 120.500 0.032 0.000 2.198 78 R HA 0.204 4.553 4.340 0.015 0.000 0.339 78 R C 0.291 176.566 176.300 -0.042 0.000 1.020 78 R CA -0.945 55.136 56.100 -0.031 0.000 0.864 78 R CB 0.115 30.348 30.300 -0.112 0.000 1.105 78 R HN 0.432 8.711 8.270 0.014 0.000 0.463 79 Y N 3.858 124.180 120.300 0.036 0.000 2.384 79 Y HA -0.253 4.330 4.550 0.054 0.000 0.289 79 Y C -0.652 175.273 175.900 0.043 0.000 1.152 79 Y CA 0.615 58.747 58.100 0.053 0.000 1.258 79 Y CB -0.036 38.472 38.460 0.079 0.000 0.979 79 Y HN 0.568 9.041 8.280 0.321 0.000 0.549 80 D N -3.996 116.042 120.400 -0.604 0.000 2.587 80 D HA -0.057 4.462 4.640 -0.201 0.000 0.233 80 D C -0.758 175.411 176.300 -0.218 0.000 1.213 80 D CA -1.037 52.723 54.000 -0.399 0.000 0.827 80 D CB -0.738 39.718 40.800 -0.572 0.000 1.006 80 D HN -0.204 7.567 8.370 -0.924 0.044 0.490 81 D N 0.958 121.277 120.400 -0.135 0.000 2.313 81 D HA 0.365 4.946 4.640 -0.098 0.000 0.239 81 D C -0.931 175.339 176.300 -0.050 0.000 1.142 81 D CA -2.974 50.975 54.000 -0.085 0.000 0.847 81 D CB 1.953 42.718 40.800 -0.059 0.000 1.082 81 D HN -0.537 7.673 8.370 -0.108 0.096 0.480 82 P HA -0.296 4.107 4.420 -0.029 0.000 0.216 82 P C 1.217 178.505 177.300 -0.019 0.000 1.150 82 P CA 2.219 65.300 63.100 -0.032 0.000 0.843 82 P CB 0.175 31.854 31.700 -0.035 0.000 0.787 83 E N -3.582 116.604 120.200 -0.024 0.000 2.058 83 E HA -0.355 3.983 4.350 -0.020 0.000 0.194 83 E C 2.032 178.617 176.600 -0.024 0.000 0.997 83 E CA 3.409 59.796 56.400 -0.022 0.000 0.801 83 E CB -0.691 28.996 29.700 -0.021 0.000 0.746 83 E HN 0.385 8.709 8.360 -0.030 0.018 0.450 84 M N -0.396 119.190 119.600 -0.024 0.000 2.334 84 M HA -0.169 4.277 4.480 -0.056 0.000 0.266 84 M C 1.818 178.101 176.300 -0.028 0.000 1.082 84 M CA 2.947 58.225 55.300 -0.037 0.000 1.141 84 M CB 0.189 32.775 32.600 -0.024 0.000 1.380 84 M HN -0.684 7.593 8.290 -0.021 0.000 0.440 85 I N 1.443 122.028 120.570 0.025 0.000 2.315 85 I HA -0.442 3.866 4.170 0.231 0.000 0.248 85 I C 1.902 178.091 176.117 0.120 0.000 1.117 85 I CA 4.061 65.437 61.300 0.126 0.000 1.404 85 I CB -0.093 37.951 38.000 0.073 0.000 1.071 85 I HN 0.454 8.592 8.210 0.009 0.077 0.419 86 D N -0.728 119.696 120.400 0.041 0.000 2.106 86 D HA -0.376 4.294 4.640 0.050 0.000 0.191 86 D C 2.404 178.700 176.300 -0.006 0.000 0.997 86 D CA 3.726 57.741 54.000 0.025 0.000 0.834 86 D CB -0.145 40.655 40.800 -0.001 0.000 0.956 86 D HN 0.260 8.526 8.370 0.017 0.114 0.448 87 E N -1.763 118.404 120.200 -0.054 0.000 2.072 87 E HA -0.196 4.101 4.350 -0.088 0.000 0.190 87 E C 2.374 178.857 176.600 -0.194 0.000 0.982 87 E CA 2.175 58.510 56.400 -0.109 0.000 0.803 87 E CB -0.074 29.554 29.700 -0.120 0.000 0.755 87 E HN -0.720 7.610 8.360 -0.051 0.000 0.453 88 R N -2.605 117.742 120.500 -0.254 0.000 2.211 88 R HA -0.291 3.616 4.340 -0.721 0.000 0.240 88 R C 1.514 177.531 176.300 -0.471 0.000 1.144 88 R CA 2.344 58.147 56.100 -0.496 0.000 0.992 88 R CB -0.297 29.730 30.300 -0.456 0.000 0.869 88 R HN -0.332 7.833 8.270 -0.175 0.000 0.462 89 R N -2.734 117.647 120.500 -0.198 0.000 2.070 89 R HA -0.257 3.942 4.340 -0.235 0.000 0.232 89 R C 0.742 176.948 176.300 -0.157 0.000 1.138 89 R CA 2.629 58.670 56.100 -0.098 0.000 0.936 89 R CB 0.137 30.517 30.300 0.133 0.000 0.839 89 R HN -0.494 7.589 8.270 -0.057 0.152 0.429 90 I N -8.185 112.309 120.570 -0.126 0.000 3.138 90 I HA 0.111 4.426 4.170 -0.108 -0.209 0.288 90 I C 0.878 176.873 176.117 -0.203 0.000 1.148 90 I CA -0.637 60.584 61.300 -0.131 0.000 1.315 90 I CB 0.537 38.482 38.000 -0.091 0.000 1.426 90 I HN -0.934 7.216 8.210 -0.099 0.000 0.615 91 G N -0.287 108.398 108.800 -0.193 0.000 2.299 91 G HA2 -0.336 3.515 3.960 -0.181 0.000 0.237 91 G HA3 -0.336 3.454 3.960 -0.283 0.000 0.237 91 G C 0.935 175.620 174.900 -0.358 0.000 1.027 91 G CA 0.896 45.848 45.100 -0.247 0.000 0.619 91 G HN 0.174 8.377 8.290 -0.145 0.000 0.513 92 L N 1.490 122.444 121.223 -0.448 0.000 2.049 92 L HA -0.271 3.352 4.340 -1.195 0.000 0.203 92 L C 1.150 177.863 176.870 -0.261 0.000 1.074 92 L CA 2.537 56.945 54.840 -0.720 0.000 0.749 92 L CB -0.333 41.270 42.059 -0.759 0.000 0.907 92 L HN -0.875 7.038 8.230 -0.357 0.103 0.439 93 E N -1.829 118.293 120.200 -0.129 0.000 2.097 93 E HA -0.486 3.874 4.350 0.017 0.000 0.196 93 E C 2.160 178.715 176.600 -0.076 0.000 1.000 93 E CA 3.128 59.503 56.400 -0.042 0.000 0.804 93 E CB -0.862 28.823 29.700 -0.025 0.000 0.740 93 E HN 0.329 8.601 8.360 -0.147 0.000 0.454 94 R N -1.954 118.483 120.500 -0.104 0.000 2.075 94 R HA -0.267 4.017 4.340 -0.092 0.000 0.232 94 R C 1.988 178.163 176.300 -0.208 0.000 1.126 94 R CA 3.448 59.479 56.100 -0.115 0.000 0.963 94 R CB -0.520 29.726 30.300 -0.090 0.000 0.858 94 R HN 0.115 8.305 8.270 -0.117 0.009 0.435 95 F N -0.821 118.875 119.950 -0.424 0.000 2.333 95 F HA -0.251 3.564 4.527 -1.188 0.000 0.300 95 F C 0.923 176.359 175.800 -0.608 0.000 1.083 95 F CA 2.661 60.228 58.000 -0.723 0.000 1.395 95 F CB 0.192 38.864 39.000 -0.546 0.000 1.056 95 F HN -0.702 7.451 8.300 -0.112 0.080 0.529 96 L N -1.716 119.378 121.223 -0.214 0.000 2.121 96 L HA -0.371 3.606 4.340 -0.607 0.000 0.200 96 L C 1.546 178.080 176.870 -0.560 0.000 1.077 96 L CA 2.595 57.132 54.840 -0.505 0.000 0.766 96 L CB -0.193 41.624 42.059 -0.404 0.000 0.931 96 L HN -0.912 7.081 8.230 -0.115 0.168 0.452 97 N N 0.032 118.567 118.700 -0.276 0.000 2.021 97 N HA -0.459 4.254 4.740 -0.045 0.000 0.198 97 N C 2.418 177.882 175.510 -0.076 0.000 1.041 97 N CA 4.118 57.100 53.050 -0.112 0.000 0.862 97 N CB -0.100 38.355 38.487 -0.055 0.000 1.048 97 N HN -0.187 8.067 8.380 -0.211 0.000 0.427 98 E N -1.377 118.761 120.200 -0.104 0.000 2.058 98 E HA -0.334 4.023 4.350 0.011 0.000 0.194 98 E C 1.117 177.721 176.600 0.008 0.000 0.997 98 E CA 2.724 59.118 56.400 -0.010 0.000 0.801 98 E CB -0.084 29.686 29.700 0.117 0.000 0.746 98 E HN -0.760 7.507 8.360 -0.155 0.000 0.450 99 L N -2.664 118.505 121.223 -0.090 0.000 1.976 99 L HA -0.291 4.068 4.340 0.032 0.000 0.209 99 L C 1.808 178.791 176.870 0.188 0.000 1.071 99 L CA 2.600 57.436 54.840 -0.007 0.000 0.746 99 L CB 0.251 42.212 42.059 -0.164 0.000 0.890 99 L HN -0.834 7.148 8.230 -0.302 0.067 0.432 100 Y N -6.239 114.066 120.300 0.008 0.000 2.483 100 Y HA -0.255 4.316 4.550 0.034 0.000 0.291 100 Y C 2.025 177.932 175.900 0.013 0.000 1.143 100 Y CA 0.006 58.120 58.100 0.025 0.000 1.289 100 Y CB -0.871 37.612 38.460 0.037 0.000 0.983 100 Y HN 0.396 8.537 8.280 -0.038 0.116 0.556 101 N N -0.679 118.112 118.700 0.151 0.000 3.243 101 N HA -0.031 4.760 4.740 0.086 0.000 0.310 101 N C -1.110 174.421 175.510 0.034 0.000 1.313 101 N CA 0.076 53.173 53.050 0.079 0.000 1.204 101 N CB -0.308 38.211 38.487 0.052 0.000 1.483 101 N HN -0.509 7.772 8.380 0.120 0.171 0.553 102 D N -1.163 119.256 120.400 0.031 0.000 2.372 102 D HA -0.121 4.464 4.640 -0.091 0.000 0.243 102 D C -0.950 175.318 176.300 -0.053 0.000 1.121 102 D CA 0.630 54.606 54.000 -0.039 0.000 0.898 102 D CB 0.900 41.689 40.800 -0.019 0.000 1.202 102 D HN -0.394 7.933 8.370 0.066 0.082 0.428 103 R N 1.886 122.302 120.500 -0.139 0.000 3.275 103 R HA 0.113 4.471 4.340 0.030 0.000 0.154 103 R C 0.688 177.016 176.300 0.047 0.000 0.843 103 R CA 0.999 57.095 56.100 -0.008 0.000 1.027 103 R CB 1.063 31.434 30.300 0.119 0.000 1.423 103 R HN 0.544 8.624 8.270 -0.317 0.000 0.530 104 F N -2.791 117.181 119.950 0.036 0.000 2.653 104 F HA 0.144 4.681 4.527 0.016 0.000 0.288 104 F C -0.691 175.120 175.800 0.019 0.000 1.121 104 F CA -0.866 57.147 58.000 0.023 0.000 1.384 104 F CB 0.560 39.572 39.000 0.018 0.000 1.115 104 F HN -0.251 7.593 8.300 -0.760 0.000 0.599 105 D N 1.038 121.143 120.400 -0.492 0.000 2.620 105 D HA 0.248 4.829 4.640 -0.099 0.000 0.252 105 D C -0.981 175.188 176.300 -0.219 0.000 1.207 105 D CA 0.197 54.045 54.000 -0.254 0.000 0.884 105 D CB 2.729 43.421 40.800 -0.179 0.000 1.262 105 D HN -0.280 7.407 8.370 -1.139 0.000 0.552 106 S N 2.380 118.007 115.700 -0.120 0.000 2.602 106 S HA 0.221 4.689 4.470 -0.002 0.000 0.240 106 S C 0.512 175.072 174.600 -0.066 0.000 0.992 106 S CA -0.424 57.745 58.200 -0.051 0.000 0.971 106 S CB 0.823 64.004 63.200 -0.031 0.000 0.855 106 S HN 0.397 8.645 8.310 -0.103 0.000 0.481 107 R N 2.715 123.099 120.500 -0.194 0.000 2.139 107 R HA -0.368 3.862 4.340 -0.183 0.000 0.243 107 R C 1.667 177.821 176.300 -0.243 0.000 1.145 107 R CA 3.888 59.819 56.100 -0.282 0.000 0.976 107 R CB -0.671 29.351 30.300 -0.464 0.000 0.866 107 R HN 0.363 8.426 8.270 -0.226 0.071 0.449 108 W N -4.814 116.461 121.300 -0.040 0.000 2.358 108 W HA -0.231 4.421 4.660 -0.013 0.000 0.303 108 W C 0.866 177.394 176.519 0.016 0.000 1.208 108 W CA 1.794 59.130 57.345 -0.015 0.000 1.274 108 W CB -0.217 29.230 29.460 -0.022 0.000 1.138 108 W HN -0.183 7.837 8.180 -0.228 0.023 0.515 109 R N -4.806 115.834 120.500 0.234 0.000 2.223 109 R HA -0.139 4.325 4.340 0.207 0.000 0.198 109 R C 0.977 177.317 176.300 0.067 0.000 0.984 109 R CA 1.332 57.530 56.100 0.163 0.000 1.018 109 R CB -0.137 30.251 30.300 0.147 0.000 0.945 109 R HN -0.767 7.540 8.270 0.212 0.089 0.479 110 D N -0.849 119.566 120.400 0.025 0.000 2.218 110 D HA -0.078 4.555 4.640 -0.012 0.000 0.204 110 D C 0.356 176.650 176.300 -0.009 0.000 0.976 110 D CA 1.822 55.815 54.000 -0.012 0.000 0.853 110 D CB 0.406 41.180 40.800 -0.044 0.000 0.939 110 D HN 0.240 8.429 8.370 0.022 0.194 0.481 111 T N 0.304 114.859 114.554 0.002 0.000 2.908 111 T HA -0.242 4.096 4.350 -0.021 0.000 0.325 111 T C 0.861 175.570 174.700 0.015 0.000 1.092 111 T CA 1.278 63.379 62.100 0.002 0.000 1.125 111 T CB 0.648 69.528 68.868 0.021 0.000 1.016 111 T HN -0.732 7.486 8.240 0.016 0.032 0.550 112 K N 2.269 122.673 120.400 0.007 0.000 2.217 112 K HA -0.246 4.082 4.320 0.012 0.000 0.202 112 K C 2.321 178.941 176.600 0.032 0.000 1.051 112 K CA 3.926 60.221 56.287 0.013 0.000 0.952 112 K CB -0.333 32.169 32.500 0.004 0.000 0.736 112 K HN 0.686 8.935 8.250 -0.003 0.000 0.453 113 I N -4.593 115.997 120.570 0.033 0.000 2.315 113 I HA -0.346 3.859 4.170 0.058 0.000 0.248 113 I C 1.111 177.282 176.117 0.088 0.000 1.117 113 I CA 3.138 64.467 61.300 0.048 0.000 1.404 113 I CB -0.793 37.215 38.000 0.013 0.000 1.071 113 I HN -0.284 7.915 8.210 0.021 0.023 0.419 114 A N -0.865 122.003 122.820 0.079 0.000 1.898 114 A HA -0.346 4.034 4.320 0.100 0.000 0.216 114 A C 2.224 179.904 177.584 0.160 0.000 1.181 114 A CA 2.894 55.008 52.037 0.127 0.000 0.620 114 A CB -0.883 18.205 19.000 0.146 0.000 0.819 114 A HN -0.035 8.153 8.150 0.063 0.000 0.442 115 Q N -2.717 117.135 119.800 0.087 0.000 2.167 115 Q HA -0.301 4.052 4.340 0.022 0.000 0.202 115 Q C 2.186 178.224 176.000 0.063 0.000 0.970 115 Q CA 2.938 58.769 55.803 0.047 0.000 0.855 115 Q CB -0.051 28.696 28.738 0.014 0.000 0.911 115 Q HN -0.508 7.802 8.270 0.067 0.000 0.438 116 D N -0.801 119.649 120.400 0.084 0.000 2.333 116 D HA 0.018 4.682 4.640 0.040 0.000 0.208 116 D C 2.591 178.953 176.300 0.103 0.000 0.984 116 D CA 2.336 56.378 54.000 0.070 0.000 0.873 116 D CB -0.071 40.761 40.800 0.052 0.000 0.935 116 D HN -0.361 7.949 8.370 0.089 0.114 0.521 117 F N 2.062 121.999 119.950 -0.022 0.000 2.091 117 F HA -0.287 4.190 4.527 -0.084 0.000 0.299 117 F C 0.245 176.022 175.800 -0.037 0.000 1.103 117 F CA 3.449 61.416 58.000 -0.055 0.000 1.228 117 F CB 0.470 39.430 39.000 -0.066 0.000 0.984 117 F HN -0.242 8.067 8.300 0.280 0.159 0.477 118 L N -6.134 115.113 121.223 0.039 0.000 2.872 118 L HA 0.253 4.491 4.340 -0.170 0.000 0.245 118 L C -1.589 175.268 176.870 -0.023 0.000 1.211 118 L CA -0.846 53.970 54.840 -0.041 0.000 1.013 118 L CB -0.348 41.758 42.059 0.079 0.000 1.326 118 L HN -0.533 7.803 8.230 0.177 0.000 0.525 119 Q N -4.790 115.001 119.800 -0.016 0.000 2.463 119 Q HA -0.372 3.966 4.340 -0.004 0.000 0.299 119 Q C -0.159 175.837 176.000 -0.006 0.000 1.353 119 Q CA 0.770 56.566 55.803 -0.011 0.000 0.828 119 Q CB -2.814 25.913 28.738 -0.020 0.000 1.157 119 Q HN -0.301 7.753 8.270 -0.008 0.210 0.436 120 L N -2.827 118.396 121.223 -0.000 0.000 2.888 120 L HA 0.143 4.471 4.340 -0.020 0.000 0.237 120 L C -0.016 176.845 176.870 -0.015 0.000 1.288 120 L CA -0.742 54.089 54.840 -0.016 0.000 1.110 120 L CB -0.407 41.630 42.059 -0.036 0.000 1.441 120 L HN 0.156 8.304 8.230 0.015 0.091 0.474 121 S N -0.585 115.110 115.700 -0.008 0.000 2.602 121 S HA -0.125 4.341 4.470 -0.007 0.000 0.257 121 S C 0.139 174.733 174.600 -0.010 0.000 1.250 121 S CA 0.297 58.492 58.200 -0.007 0.000 0.986 121 S CB 0.767 63.965 63.200 -0.003 0.000 1.040 121 S HN -0.574 7.624 8.310 -0.006 0.108 0.562 122 K N 1.617 122.012 120.400 -0.008 0.000 2.354 122 K HA 0.272 4.586 4.320 -0.010 0.000 0.257 122 K C -2.397 174.200 176.600 -0.006 0.000 1.062 122 K CA -2.433 53.849 56.287 -0.008 0.000 0.971 122 K CB 0.198 32.692 32.500 -0.009 0.000 1.305 122 K HN 0.351 8.597 8.250 -0.007 0.000 0.449 123 P HA 0.151 4.569 4.420 -0.003 0.000 0.271 123 P C -1.293 176.005 177.300 -0.003 0.000 1.218 123 P CA 0.053 63.151 63.100 -0.004 0.000 0.780 123 P CB 0.901 32.599 31.700 -0.003 0.000 0.901 124 N N 0.000 118.699 118.700 -0.002 0.000 1.763 124 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 124 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 124 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 124 N HN 0.000 8.379 8.380 -0.001 0.000 0.667