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 1jwe_1_A DATA FIRST_RESID 23 DATA SEQUENCE MKVPPHSIEA EQSVLGGLML DNERWDDVAE RVVADDFYTR PHRHIFTEMA DATA SEQUENCE RLQESGSPID LITLAESLER QGQLDSVGGF AYLAELSKNT PSAANISAYA DATA SEQUENCE DIVRERAVVR EMIS 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 23 M HA 0.000 4.473 4.480 -0.011 0.000 0.227 23 M C 0.000 176.293 176.300 -0.011 0.000 1.140 23 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 23 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 24 K N 4.456 124.845 120.400 -0.019 0.000 2.310 24 K HA 0.309 4.618 4.320 -0.018 0.000 0.290 24 K C -1.154 175.427 176.600 -0.032 0.000 1.077 24 K CA -0.130 56.142 56.287 -0.024 0.000 0.922 24 K CB 0.055 32.536 32.500 -0.031 0.000 1.057 24 K HN 0.161 8.398 8.250 -0.021 0.000 0.479 25 V N 7.958 127.857 119.914 -0.025 0.000 2.715 25 V HA 0.177 4.276 4.120 -0.036 0.000 0.299 25 V C -1.278 174.773 176.094 -0.072 0.000 1.054 25 V CA -2.492 59.789 62.300 -0.032 0.000 1.077 25 V CB 0.233 32.058 31.823 0.004 0.000 0.972 25 V HN 0.091 8.272 8.190 -0.015 0.000 0.484 26 P HA 0.207 4.520 4.420 -0.179 0.000 0.263 26 P C -2.204 174.949 177.300 -0.245 0.000 1.195 26 P CA -1.231 61.733 63.100 -0.227 0.000 0.762 26 P CB -0.295 31.189 31.700 -0.361 0.000 0.799 27 P HA 0.045 4.449 4.420 -0.027 0.000 0.276 27 P C -1.012 176.196 177.300 -0.153 0.000 1.253 27 P CA -0.066 62.976 63.100 -0.098 0.000 0.766 27 P CB 0.673 32.341 31.700 -0.054 0.000 0.845 28 H N 1.425 120.487 119.070 -0.012 0.000 2.344 28 H HA -0.014 4.551 4.556 0.014 0.000 0.333 28 H C 0.865 176.208 175.328 0.025 0.000 1.607 28 H CA 0.648 56.711 56.048 0.024 0.000 1.455 28 H CB 2.016 31.822 29.762 0.074 0.000 1.716 28 H HN 0.207 8.595 8.280 0.179 0.000 0.646 29 S N -0.772 115.050 115.700 0.204 0.000 2.855 29 S HA 0.223 4.747 4.470 0.090 0.000 0.249 29 S C 0.829 175.505 174.600 0.127 0.000 1.033 29 S CA -0.583 57.683 58.200 0.110 0.000 1.038 29 S CB -0.009 63.209 63.200 0.030 0.000 0.960 29 S HN 0.221 8.942 8.310 0.279 -0.244 0.548 30 I N 5.121 125.807 120.570 0.193 0.000 2.253 30 I HA -0.486 4.140 4.170 0.437 -0.193 0.234 30 I C 1.745 177.945 176.117 0.139 0.000 0.978 30 I CA 3.342 64.790 61.300 0.247 0.000 1.271 30 I CB -1.411 36.676 38.000 0.145 0.000 0.978 30 I HN 0.453 8.797 8.210 0.224 0.000 0.394 31 E N -0.788 119.434 120.200 0.036 0.000 2.150 31 E HA -0.278 4.026 4.350 -0.076 0.000 0.193 31 E C 2.317 178.768 176.600 -0.247 0.000 0.985 31 E CA 3.154 59.511 56.400 -0.073 0.000 0.814 31 E CB -0.518 29.161 29.700 -0.035 0.000 0.752 31 E HN 0.442 8.835 8.360 0.055 0.000 0.466 32 A N 0.308 123.002 122.820 -0.211 0.000 1.855 32 A HA -0.257 3.464 4.320 -0.998 0.000 0.215 32 A C 2.016 179.423 177.584 -0.295 0.000 1.191 32 A CA 3.085 54.903 52.037 -0.366 0.000 0.613 32 A CB -0.848 18.164 19.000 0.019 0.000 0.829 32 A HN -0.262 7.824 8.150 -0.067 0.024 0.442 33 E N -1.465 118.665 120.200 -0.117 0.000 2.097 33 E HA -0.501 3.873 4.350 0.039 0.000 0.196 33 E C 2.718 179.202 176.600 -0.193 0.000 1.000 33 E CA 3.487 59.872 56.400 -0.024 0.000 0.804 33 E CB -0.370 29.437 29.700 0.178 0.000 0.740 33 E HN 0.280 8.499 8.360 -0.048 0.112 0.454 34 Q N -1.612 117.981 119.800 -0.345 0.000 2.020 34 Q HA -0.292 3.751 4.340 -0.494 0.000 0.202 34 Q C 2.455 178.295 176.000 -0.268 0.000 0.982 34 Q CA 3.434 59.017 55.803 -0.365 0.000 0.838 34 Q CB -0.106 28.473 28.738 -0.265 0.000 0.899 34 Q HN 0.397 8.400 8.270 -0.251 0.116 0.423 35 S N -0.490 114.995 115.700 -0.360 0.000 2.447 35 S HA -0.127 4.373 4.470 -0.208 -0.155 0.233 35 S C 2.523 177.044 174.600 -0.132 0.000 1.006 35 S CA 2.789 60.779 58.200 -0.349 0.000 0.957 35 S CB -0.516 62.177 63.200 -0.845 0.000 0.773 35 S HN -0.420 7.546 8.310 -0.467 0.064 0.507 36 V N 3.467 123.338 119.914 -0.072 0.000 2.244 36 V HA -0.428 3.778 4.120 0.142 0.000 0.244 36 V C 1.096 177.267 176.094 0.127 0.000 1.042 36 V CA 4.453 66.815 62.300 0.103 0.000 1.006 36 V CB -0.099 31.824 31.823 0.166 0.000 0.641 36 V HN 0.152 8.123 8.190 -0.164 0.121 0.446 37 L N -1.017 120.264 121.223 0.097 0.000 2.017 37 L HA -0.291 4.159 4.340 0.183 0.000 0.208 37 L C 2.951 179.838 176.870 0.029 0.000 1.073 37 L CA 3.087 57.979 54.840 0.086 0.000 0.745 37 L CB -0.722 41.334 42.059 -0.004 0.000 0.894 37 L HN 0.018 8.279 8.230 0.052 0.000 0.432 38 G N -2.587 106.194 108.800 -0.032 0.000 2.476 38 G HA2 -0.386 3.564 3.960 -0.049 0.000 0.218 38 G HA3 -0.386 3.637 3.960 -0.063 -0.101 0.218 38 G C 1.048 175.956 174.900 0.014 0.000 1.164 38 G CA 2.451 47.530 45.100 -0.036 0.000 0.768 38 G HN 0.614 8.752 8.290 -0.074 0.107 0.560 39 G N 1.149 109.977 108.800 0.046 0.000 2.432 39 G HA2 -0.237 3.763 3.960 0.067 0.000 0.219 39 G HA3 -0.237 3.839 3.960 0.105 -0.053 0.219 39 G C 1.283 176.239 174.900 0.093 0.000 1.135 39 G CA 1.487 46.634 45.100 0.079 0.000 0.767 39 G HN -0.234 7.883 8.290 0.038 0.196 0.550 40 L N 2.048 123.342 121.223 0.119 0.000 2.109 40 L HA -0.214 4.383 4.340 0.163 -0.159 0.207 40 L C 2.518 179.445 176.870 0.094 0.000 1.086 40 L CA 2.368 57.299 54.840 0.151 0.000 0.760 40 L CB -0.089 42.112 42.059 0.236 0.000 0.910 40 L HN -0.055 8.150 8.230 0.123 0.099 0.437 41 M N -2.431 117.202 119.600 0.055 0.000 2.117 41 M HA -0.367 4.120 4.480 0.012 0.000 0.262 41 M C 2.722 179.036 176.300 0.024 0.000 1.065 41 M CA 3.626 58.938 55.300 0.019 0.000 1.114 41 M CB 0.022 32.614 32.600 -0.015 0.000 1.361 41 M HN -0.400 7.922 8.290 0.054 0.000 0.408 42 L N -3.753 117.490 121.223 0.033 0.000 2.017 42 L HA -0.207 4.148 4.340 0.025 0.000 0.208 42 L C 0.238 177.133 176.870 0.041 0.000 1.073 42 L CA 1.956 56.816 54.840 0.033 0.000 0.745 42 L CB 0.844 42.925 42.059 0.037 0.000 0.894 42 L HN -0.359 7.820 8.230 0.036 0.073 0.432 43 D N -4.068 116.365 120.400 0.056 0.000 2.386 43 D HA 0.122 4.791 4.640 0.049 0.000 0.247 43 D C -0.330 176.020 176.300 0.084 0.000 1.336 43 D CA -0.816 53.220 54.000 0.061 0.000 0.976 43 D CB 0.379 41.214 40.800 0.059 0.000 1.257 43 D HN -0.167 8.134 8.370 0.066 0.109 0.570 44 N N 5.322 124.066 118.700 0.074 0.000 2.364 44 N HA -0.268 4.646 4.740 0.121 -0.101 0.183 44 N C 1.670 177.260 175.510 0.133 0.000 1.022 44 N CA 2.529 55.635 53.050 0.092 0.000 0.883 44 N CB 0.279 38.789 38.487 0.037 0.000 0.965 44 N HN 0.482 8.894 8.380 0.052 0.000 0.438 45 E N 0.551 120.814 120.200 0.104 0.000 2.204 45 E HA -0.295 4.128 4.350 0.122 0.000 0.194 45 E C 1.830 178.513 176.600 0.137 0.000 0.989 45 E CA 2.541 59.008 56.400 0.111 0.000 0.824 45 E CB -0.310 29.434 29.700 0.073 0.000 0.756 45 E HN -0.115 8.567 8.360 0.080 -0.275 0.477 46 R N -1.030 119.550 120.500 0.133 0.000 2.339 46 R HA -0.121 4.270 4.340 0.086 0.000 0.199 46 R C 1.165 177.554 176.300 0.148 0.000 1.018 46 R CA 0.283 56.452 56.100 0.116 0.000 1.036 46 R CB -1.193 29.165 30.300 0.097 0.000 0.899 46 R HN -0.433 7.784 8.270 0.121 0.126 0.473 47 W N 2.136 123.465 121.300 0.049 0.000 2.318 47 W HA -0.390 4.317 4.660 0.078 0.000 0.313 47 W C 0.220 176.783 176.519 0.074 0.000 1.221 47 W CA 4.265 61.642 57.345 0.053 0.000 1.266 47 W CB -0.276 29.186 29.460 0.004 0.000 1.150 47 W HN 0.123 8.316 8.180 0.336 0.189 0.496 48 D N -2.550 117.917 120.400 0.112 0.000 2.178 48 D HA -0.300 4.339 4.640 -0.002 0.000 0.201 48 D C 2.046 178.309 176.300 -0.061 0.000 0.980 48 D CA 3.901 57.914 54.000 0.021 0.000 0.842 48 D CB -0.211 40.642 40.800 0.088 0.000 0.948 48 D HN -0.489 8.025 8.370 0.240 0.000 0.472 49 D N -1.028 119.350 120.400 -0.036 0.000 2.183 49 D HA -0.095 4.528 4.640 -0.028 0.000 0.205 49 D C 2.210 178.474 176.300 -0.060 0.000 0.962 49 D CA 3.013 56.995 54.000 -0.030 0.000 0.849 49 D CB 0.187 40.991 40.800 0.006 0.000 0.978 49 D HN -0.665 7.511 8.370 -0.002 0.192 0.488 50 V N 1.754 121.615 119.914 -0.089 0.000 2.273 50 V HA -0.406 3.680 4.120 -0.056 0.000 0.242 50 V C 1.498 177.481 176.094 -0.184 0.000 1.035 50 V CA 4.268 66.511 62.300 -0.096 0.000 1.013 50 V CB 0.051 31.862 31.823 -0.020 0.000 0.652 50 V HN 0.091 8.226 8.190 -0.091 0.000 0.452 51 A N -1.719 120.870 122.820 -0.385 0.000 2.178 51 A HA -0.021 4.359 4.320 -0.229 -0.197 0.218 51 A C 1.140 178.622 177.584 -0.170 0.000 1.157 51 A CA 2.271 54.076 52.037 -0.387 0.000 0.689 51 A CB -0.431 18.047 19.000 -0.870 0.000 0.787 51 A HN 0.327 8.034 8.150 -0.559 0.107 0.465 52 E N -2.497 117.628 120.200 -0.126 0.000 2.216 52 E HA -0.222 4.100 4.350 -0.047 0.000 0.192 52 E C 1.768 178.330 176.600 -0.063 0.000 0.988 52 E CA 1.789 58.150 56.400 -0.066 0.000 0.834 52 E CB -0.135 29.541 29.700 -0.041 0.000 0.772 52 E HN -0.384 7.859 8.360 -0.140 0.033 0.479 53 R N -2.829 117.620 120.500 -0.085 0.000 2.105 53 R HA 0.066 4.363 4.340 -0.072 0.000 0.214 53 R C -0.279 175.952 176.300 -0.115 0.000 1.091 53 R CA 2.011 58.057 56.100 -0.090 0.000 1.007 53 R CB 2.021 32.264 30.300 -0.095 0.000 0.912 53 R HN -0.223 7.830 8.270 -0.103 0.155 0.450 54 V N -7.200 112.626 119.914 -0.146 0.000 3.046 54 V HA 1.113 5.301 4.120 -0.184 -0.179 0.316 54 V C -1.441 174.573 176.094 -0.132 0.000 1.104 54 V CA -3.248 58.928 62.300 -0.207 0.000 1.006 54 V CB 3.569 35.162 31.823 -0.384 0.000 1.058 54 V HN -0.033 8.070 8.190 -0.144 0.000 0.440 55 V N -4.559 115.278 119.914 -0.128 0.000 3.158 55 V HA 0.420 4.719 4.120 0.299 0.000 0.311 55 V C 0.201 176.274 176.094 -0.036 0.000 1.181 55 V CA -2.772 59.564 62.300 0.060 0.000 1.054 55 V CB 2.623 34.513 31.823 0.112 0.000 1.085 55 V HN 0.668 9.111 8.190 -0.180 -0.361 0.446 56 A N 1.282 124.259 122.820 0.261 0.000 1.940 56 A HA -0.343 4.132 4.320 0.259 0.000 0.219 56 A C 1.510 179.226 177.584 0.220 0.000 1.176 56 A CA 3.363 55.583 52.037 0.304 0.000 0.631 56 A CB -0.742 18.483 19.000 0.376 0.000 0.814 56 A HN 0.342 8.765 8.150 0.454 0.000 0.446 57 D N -4.746 115.736 120.400 0.136 0.000 2.265 57 D HA -0.252 4.448 4.640 0.099 0.000 0.208 57 D C 0.674 177.016 176.300 0.070 0.000 0.977 57 D CA 2.890 56.946 54.000 0.094 0.000 0.871 57 D CB -0.475 40.364 40.800 0.065 0.000 0.925 57 D HN 0.217 8.659 8.370 0.138 0.011 0.485 58 D N -2.745 117.658 120.400 0.005 0.000 2.277 58 D HA -0.067 4.530 4.640 -0.071 0.000 0.208 58 D C 0.154 176.382 176.300 -0.121 0.000 0.962 58 D CA 1.883 55.812 54.000 -0.119 0.000 0.865 58 D CB 0.544 41.167 40.800 -0.295 0.000 0.939 58 D HN -0.483 7.729 8.370 -0.003 0.156 0.510 59 F N -0.020 119.904 119.950 -0.044 0.000 2.434 59 F HA -0.117 4.461 4.527 0.085 0.000 0.358 59 F C -0.198 175.657 175.800 0.091 0.000 1.136 59 F CA -0.038 57.987 58.000 0.042 0.000 1.157 59 F CB -1.469 37.550 39.000 0.032 0.000 1.167 59 F HN -0.483 7.869 8.300 0.331 0.147 0.539 60 Y N 5.037 125.445 120.300 0.180 0.000 2.439 60 Y HA -0.243 4.364 4.550 0.096 0.000 0.292 60 Y C -0.437 175.560 175.900 0.162 0.000 1.130 60 Y CA 1.917 60.101 58.100 0.139 0.000 1.254 60 Y CB 0.710 39.228 38.460 0.097 0.000 1.000 60 Y HN -0.171 8.337 8.280 0.379 0.000 0.554 61 T N -0.735 113.940 114.554 0.203 0.000 2.775 61 T HA -0.103 4.218 4.350 -0.048 0.000 0.281 61 T C 0.568 175.235 174.700 -0.056 0.000 0.908 61 T CA -0.061 62.057 62.100 0.029 0.000 1.123 61 T CB -0.522 68.366 68.868 0.034 0.000 0.879 61 T HN -0.480 7.956 8.240 0.383 0.034 0.547 62 R N 7.536 127.931 120.500 -0.175 0.000 2.113 62 R HA -0.366 3.837 4.340 -0.228 0.000 0.244 62 R C -0.461 175.797 176.300 -0.070 0.000 1.142 62 R CA 5.764 61.748 56.100 -0.192 0.000 0.953 62 R CB -1.780 28.387 30.300 -0.222 0.000 0.860 62 R HN 0.290 8.415 8.270 -0.243 0.000 0.438 63 P HA 0.006 4.624 4.420 0.332 0.000 0.217 63 P C 1.718 179.145 177.300 0.211 0.000 1.151 63 P CA 2.941 66.105 63.100 0.108 0.000 0.828 63 P CB -0.359 31.234 31.700 -0.179 0.000 0.788 64 H N -0.894 118.235 119.070 0.100 0.000 2.387 64 H HA -0.350 4.228 4.556 0.036 0.000 0.299 64 H C 2.346 177.514 175.328 -0.267 0.000 1.090 64 H CA 2.904 58.950 56.048 -0.004 0.000 1.332 64 H CB -0.041 29.814 29.762 0.155 0.000 1.386 64 H HN -0.684 7.610 8.280 0.024 0.000 0.516 65 R N -0.179 120.302 120.500 -0.031 0.000 2.062 65 R HA -0.413 3.806 4.340 -0.201 0.000 0.231 65 R C 2.023 178.333 176.300 0.016 0.000 1.136 65 R CA 3.921 59.978 56.100 -0.072 0.000 0.948 65 R CB -0.027 30.247 30.300 -0.042 0.000 0.845 65 R HN 0.412 8.619 8.270 0.054 0.095 0.430 66 H N -0.277 118.788 119.070 -0.008 0.000 2.289 66 H HA -0.380 4.177 4.556 0.003 0.000 0.294 66 H C 2.570 177.896 175.328 -0.003 0.000 1.095 66 H CA 3.794 59.839 56.048 -0.005 0.000 1.256 66 H CB 0.055 29.804 29.762 -0.021 0.000 1.359 66 H HN 0.107 8.400 8.280 0.021 0.000 0.487 67 I N -1.235 119.420 120.570 0.142 0.000 2.179 67 I HA -0.551 3.642 4.170 0.039 0.000 0.242 67 I C 1.433 177.570 176.117 0.033 0.000 1.088 67 I CA 4.228 65.566 61.300 0.062 0.000 1.357 67 I CB -0.044 38.002 38.000 0.077 0.000 1.051 67 I HN -0.373 7.942 8.210 0.174 0.000 0.409 68 F N 0.865 120.721 119.950 -0.156 0.000 2.134 68 F HA -0.315 4.238 4.527 0.044 0.000 0.299 68 F C 1.756 177.598 175.800 0.070 0.000 1.097 68 F CA 3.523 61.469 58.000 -0.089 0.000 1.264 68 F CB 0.490 39.240 39.000 -0.416 0.000 1.001 68 F HN 0.085 8.378 8.300 -0.011 0.000 0.479 69 T N 1.015 115.662 114.554 0.155 0.000 2.915 69 T HA -0.389 4.049 4.350 0.147 0.000 0.269 69 T C 2.221 176.913 174.700 -0.013 0.000 1.071 69 T CA 4.945 67.107 62.100 0.104 0.000 1.132 69 T CB -0.600 68.341 68.868 0.122 0.000 0.878 69 T HN 0.540 8.775 8.240 0.169 0.106 0.479 70 E N 2.670 122.852 120.200 -0.030 0.000 2.112 70 E HA -0.187 4.126 4.350 -0.062 0.000 0.190 70 E C 2.021 178.514 176.600 -0.179 0.000 0.979 70 E CA 2.510 58.865 56.400 -0.075 0.000 0.814 70 E CB -0.582 29.094 29.700 -0.040 0.000 0.762 70 E HN -0.192 8.071 8.360 0.012 0.104 0.460 71 M N 0.291 119.740 119.600 -0.250 0.000 2.086 71 M HA -0.492 3.753 4.480 -0.392 0.000 0.261 71 M C 2.075 177.917 176.300 -0.763 0.000 1.067 71 M CA 4.758 59.779 55.300 -0.467 0.000 1.116 71 M CB -0.034 32.320 32.600 -0.410 0.000 1.348 71 M HN 0.141 8.246 8.290 -0.184 0.075 0.407 72 A N -1.670 120.789 122.820 -0.602 0.000 1.902 72 A HA -0.320 3.595 4.320 -0.675 0.000 0.217 72 A C 1.863 179.284 177.584 -0.271 0.000 1.181 72 A CA 3.185 54.984 52.037 -0.396 0.000 0.623 72 A CB -0.929 18.083 19.000 0.019 0.000 0.818 72 A HN 0.507 8.287 8.150 -0.437 0.108 0.443 73 R N -0.785 119.600 120.500 -0.191 0.000 2.070 73 R HA -0.299 3.986 4.340 -0.092 0.000 0.233 73 R C 2.332 178.524 176.300 -0.180 0.000 1.137 73 R CA 2.924 58.944 56.100 -0.134 0.000 0.945 73 R CB -0.399 29.849 30.300 -0.087 0.000 0.845 73 R HN -0.222 7.761 8.270 -0.176 0.181 0.430 74 L N -1.359 119.724 121.223 -0.232 0.000 2.012 74 L HA -0.403 3.841 4.340 -0.160 0.000 0.210 74 L C 2.376 179.083 176.870 -0.272 0.000 1.073 74 L CA 3.429 58.134 54.840 -0.225 0.000 0.748 74 L CB -0.453 41.465 42.059 -0.235 0.000 0.891 74 L HN 0.237 8.318 8.230 -0.249 0.000 0.431 75 Q N -0.504 119.037 119.800 -0.431 0.000 2.084 75 Q HA -0.322 3.795 4.340 -0.372 0.000 0.202 75 Q C 3.060 178.909 176.000 -0.251 0.000 0.978 75 Q CA 2.851 58.385 55.803 -0.448 0.000 0.844 75 Q CB -0.405 27.817 28.738 -0.860 0.000 0.898 75 Q HN 0.326 8.254 8.270 -0.570 0.000 0.426 76 E N -0.125 119.957 120.200 -0.198 0.000 2.118 76 E HA -0.239 4.068 4.350 -0.071 0.000 0.195 76 E C 1.575 178.124 176.600 -0.084 0.000 0.992 76 E CA 2.450 58.791 56.400 -0.099 0.000 0.804 76 E CB -0.147 29.516 29.700 -0.062 0.000 0.741 76 E HN -0.303 7.909 8.360 -0.247 0.000 0.458 77 S N -3.082 112.556 115.700 -0.102 0.000 2.650 77 S HA 0.038 4.472 4.470 -0.060 0.000 0.219 77 S C 0.153 174.704 174.600 -0.082 0.000 0.960 77 S CA 0.683 58.835 58.200 -0.080 0.000 0.925 77 S CB 0.405 63.557 63.200 -0.080 0.000 0.775 77 S HN -0.142 7.896 8.310 -0.131 0.194 0.525 78 G N 1.103 109.844 108.800 -0.098 0.000 2.198 78 G HA2 -0.344 3.616 3.960 -0.091 0.000 0.260 78 G HA3 -0.344 3.579 3.960 -0.062 0.000 0.260 78 G C -0.731 174.115 174.900 -0.090 0.000 1.025 78 G CA 0.766 45.815 45.100 -0.085 0.000 0.769 78 G HN -0.212 7.790 8.290 -0.122 0.215 0.507 79 S N 0.357 115.986 115.700 -0.119 0.000 2.664 79 S HA 0.430 4.852 4.470 -0.080 0.000 0.304 79 S C -2.034 172.489 174.600 -0.129 0.000 1.099 79 S CA -2.513 55.623 58.200 -0.107 0.000 1.003 79 S CB 0.969 64.107 63.200 -0.103 0.000 1.092 79 S HN -0.070 8.032 8.310 -0.152 0.116 0.525 80 P HA -0.021 4.345 4.420 -0.091 0.000 0.271 80 P C -1.170 176.053 177.300 -0.128 0.000 1.233 80 P CA 0.171 63.215 63.100 -0.093 0.000 0.789 80 P CB 0.564 32.231 31.700 -0.055 0.000 0.951 81 I N -6.841 113.657 120.570 -0.119 0.000 3.966 81 I HA 0.348 4.431 4.170 -0.144 0.000 0.324 81 I C -0.805 175.275 176.117 -0.061 0.000 1.517 81 I CA -1.753 59.470 61.300 -0.129 0.000 1.117 81 I CB 1.196 39.070 38.000 -0.209 0.000 1.190 81 I HN 0.205 8.720 8.210 -0.086 -0.356 0.466 82 D N -0.533 119.844 120.400 -0.039 0.000 2.362 82 D HA -0.102 4.532 4.640 -0.010 0.000 0.238 82 D C 0.678 176.962 176.300 -0.028 0.000 1.212 82 D CA -0.566 53.423 54.000 -0.018 0.000 0.902 82 D CB 0.804 41.602 40.800 -0.004 0.000 1.180 82 D HN -0.749 7.563 8.370 -0.045 0.031 0.445 83 L N 0.340 121.546 121.223 -0.028 0.000 1.963 83 L HA -0.319 3.956 4.340 -0.108 0.000 0.220 83 L C 1.424 178.272 176.870 -0.037 0.000 1.076 83 L CA 3.625 58.423 54.840 -0.071 0.000 0.772 83 L CB -0.576 41.436 42.059 -0.078 0.000 0.892 83 L HN 0.517 8.738 8.230 -0.015 0.000 0.435 84 I N -3.995 116.615 120.570 0.066 0.000 2.286 84 I HA -0.488 3.872 4.170 0.318 0.000 0.248 84 I C 2.172 178.341 176.117 0.087 0.000 1.115 84 I CA 3.958 65.359 61.300 0.167 0.000 1.392 84 I CB -0.694 37.410 38.000 0.173 0.000 1.065 84 I HN -0.100 8.159 8.210 0.082 0.000 0.418 85 T N 2.760 117.332 114.554 0.030 0.000 2.684 85 T HA -0.421 3.934 4.350 0.007 0.000 0.267 85 T C 2.127 176.816 174.700 -0.018 0.000 1.036 85 T CA 4.447 66.546 62.100 -0.002 0.000 1.148 85 T CB -0.332 68.520 68.868 -0.027 0.000 0.863 85 T HN -0.615 7.874 8.240 0.022 -0.236 0.436 86 L N 1.291 122.492 121.223 -0.037 0.000 2.056 86 L HA -0.328 3.970 4.340 -0.069 0.000 0.207 86 L C 0.966 177.813 176.870 -0.038 0.000 1.078 86 L CA 2.802 57.608 54.840 -0.057 0.000 0.749 86 L CB -0.802 41.213 42.059 -0.075 0.000 0.901 86 L HN 0.002 8.210 8.230 -0.036 0.000 0.433 87 A N -0.762 122.044 122.820 -0.024 0.000 1.865 87 A HA -0.389 3.919 4.320 -0.020 0.000 0.217 87 A C 2.154 179.778 177.584 0.067 0.000 1.191 87 A CA 3.547 55.600 52.037 0.026 0.000 0.623 87 A CB -0.994 18.081 19.000 0.126 0.000 0.826 87 A HN 0.582 8.606 8.150 -0.033 0.106 0.444 88 E N -2.574 117.670 120.200 0.074 0.000 2.204 88 E HA -0.328 4.055 4.350 0.055 0.000 0.195 88 E C 2.764 179.371 176.600 0.011 0.000 0.990 88 E CA 2.531 58.959 56.400 0.046 0.000 0.821 88 E CB -0.875 28.848 29.700 0.038 0.000 0.750 88 E HN 0.091 8.504 8.360 0.088 0.000 0.477 89 S N 0.621 116.317 115.700 -0.007 0.000 2.345 89 S HA -0.255 4.200 4.470 -0.024 0.000 0.220 89 S C 2.044 176.630 174.600 -0.023 0.000 1.031 89 S CA 3.697 61.883 58.200 -0.025 0.000 0.996 89 S CB -0.300 62.873 63.200 -0.046 0.000 0.882 89 S HN -0.331 7.842 8.310 -0.007 0.133 0.445 90 L N 1.075 122.283 121.223 -0.024 0.000 2.131 90 L HA -0.371 3.943 4.340 -0.042 0.000 0.210 90 L C 1.976 178.830 176.870 -0.026 0.000 1.092 90 L CA 3.334 58.153 54.840 -0.035 0.000 0.759 90 L CB -0.194 41.835 42.059 -0.049 0.000 0.903 90 L HN 0.119 8.335 8.230 -0.023 0.000 0.435 91 E N -0.476 119.723 120.200 -0.002 0.000 2.072 91 E HA -0.327 4.021 4.350 -0.003 0.000 0.191 91 E C 3.220 179.816 176.600 -0.006 0.000 0.985 91 E CA 3.262 59.664 56.400 0.004 0.000 0.801 91 E CB -0.305 29.411 29.700 0.027 0.000 0.750 91 E HN 0.328 8.521 8.360 0.011 0.174 0.452 92 R N -0.829 119.667 120.500 -0.007 0.000 2.120 92 R HA -0.267 4.068 4.340 -0.009 0.000 0.234 92 R C 2.210 178.502 176.300 -0.014 0.000 1.123 92 R CA 2.583 58.677 56.100 -0.011 0.000 0.975 92 R CB -0.171 30.122 30.300 -0.012 0.000 0.866 92 R HN -0.173 7.989 8.270 -0.005 0.104 0.446 93 Q N -3.485 116.304 119.800 -0.018 0.000 2.369 93 Q HA -0.037 4.295 4.340 -0.013 0.000 0.206 93 Q C 0.674 176.660 176.000 -0.025 0.000 0.963 93 Q CA 0.105 55.896 55.803 -0.019 0.000 0.894 93 Q CB -0.114 28.610 28.738 -0.024 0.000 0.965 93 Q HN -0.439 7.717 8.270 -0.020 0.102 0.475 94 G N -0.853 107.931 108.800 -0.027 0.000 2.273 94 G HA2 -0.357 3.587 3.960 -0.026 0.000 0.280 94 G HA3 -0.357 3.588 3.960 -0.025 0.000 0.280 94 G C -0.184 174.683 174.900 -0.054 0.000 1.047 94 G CA 0.657 45.739 45.100 -0.031 0.000 0.869 94 G HN -0.229 7.859 8.290 -0.023 0.188 0.502 95 Q N -3.665 116.086 119.800 -0.082 0.000 2.149 95 Q HA 0.127 4.368 4.340 -0.164 0.000 0.221 95 Q C 0.237 176.133 176.000 -0.174 0.000 0.807 95 Q CA -1.136 54.570 55.803 -0.161 0.000 1.000 95 Q CB 1.116 29.726 28.738 -0.214 0.000 1.157 95 Q HN 0.331 8.552 8.270 -0.066 0.009 0.487 96 L N 0.954 122.123 121.223 -0.091 0.000 1.989 96 L HA -0.442 3.862 4.340 -0.061 0.000 0.211 96 L C 0.998 177.828 176.870 -0.067 0.000 1.071 96 L CA 4.144 58.952 54.840 -0.054 0.000 0.749 96 L CB -0.017 42.049 42.059 0.010 0.000 0.890 96 L HN -0.542 7.651 8.230 -0.062 0.000 0.431 97 D N -2.922 117.441 120.400 -0.061 0.000 2.144 97 D HA -0.284 4.394 4.640 -0.041 -0.063 0.199 97 D C 2.281 178.512 176.300 -0.115 0.000 0.984 97 D CA 3.527 57.489 54.000 -0.063 0.000 0.834 97 D CB -0.653 40.121 40.800 -0.044 0.000 0.955 97 D HN 0.123 8.462 8.370 -0.053 0.000 0.465 98 S N -1.829 113.777 115.700 -0.158 0.000 2.584 98 S HA -0.163 4.219 4.470 -0.146 0.000 0.240 98 S C 0.837 175.257 174.600 -0.301 0.000 0.975 98 S CA 2.257 60.326 58.200 -0.217 0.000 0.949 98 S CB -0.503 62.535 63.200 -0.269 0.000 0.761 98 S HN 0.262 8.425 8.310 -0.143 0.061 0.536 99 V N -8.555 111.191 119.914 -0.280 0.000 3.556 99 V HA 0.350 4.293 4.120 -0.295 0.000 0.287 99 V C 0.226 176.057 176.094 -0.439 0.000 1.422 99 V CA -1.426 60.696 62.300 -0.297 0.000 1.038 99 V CB 1.107 32.826 31.823 -0.173 0.000 0.850 99 V HN -0.671 7.210 8.190 -0.220 0.177 0.437 100 G N -0.648 107.996 108.800 -0.260 0.000 2.164 100 G HA2 -0.219 3.651 3.960 -0.150 0.000 0.154 100 G HA3 -0.219 3.566 3.960 -0.293 0.000 0.154 100 G C -0.512 174.397 174.900 0.015 0.000 1.014 100 G CA -0.500 44.496 45.100 -0.174 0.000 0.683 100 G HN 0.041 8.084 8.290 -0.186 0.135 0.500 101 G N -0.513 108.296 108.800 0.015 0.000 2.782 101 G HA2 -0.392 3.651 3.960 0.065 0.000 0.228 101 G HA3 -0.392 3.623 3.960 0.091 0.000 0.228 101 G C -0.580 174.404 174.900 0.140 0.000 1.372 101 G CA -0.394 44.754 45.100 0.081 0.000 0.862 101 G HN -0.270 7.913 8.290 -0.036 0.085 0.547 102 F N 1.647 121.618 119.950 0.035 0.000 2.202 102 F HA -0.436 4.115 4.527 0.040 0.000 0.301 102 F C 0.962 176.796 175.800 0.055 0.000 1.082 102 F CA 3.853 61.876 58.000 0.038 0.000 1.313 102 F CB 0.032 39.042 39.000 0.018 0.000 1.024 102 F HN 0.334 8.808 8.300 0.289 0.000 0.495 103 A N -0.294 122.679 122.820 0.255 0.000 1.883 103 A HA -0.400 4.040 4.320 0.200 0.000 0.217 103 A C 1.600 179.251 177.584 0.113 0.000 1.186 103 A CA 3.080 55.223 52.037 0.177 0.000 0.624 103 A CB -1.332 17.759 19.000 0.151 0.000 0.822 103 A HN 0.090 8.384 8.150 0.258 0.011 0.444 104 Y N -0.304 119.993 120.300 -0.006 0.000 2.242 104 Y HA -0.325 4.225 4.550 -0.001 0.000 0.291 104 Y C 1.835 177.696 175.900 -0.066 0.000 1.137 104 Y CA 3.631 61.719 58.100 -0.019 0.000 1.181 104 Y CB 0.174 38.630 38.460 -0.006 0.000 0.989 104 Y HN -0.772 7.657 8.280 0.248 0.000 0.527 105 L N -1.347 119.865 121.223 -0.018 0.000 2.017 105 L HA -0.475 3.789 4.340 -0.128 0.000 0.208 105 L C 2.111 178.816 176.870 -0.275 0.000 1.073 105 L CA 2.988 57.707 54.840 -0.201 0.000 0.745 105 L CB -0.547 41.284 42.059 -0.379 0.000 0.894 105 L HN -0.613 7.631 8.230 0.023 0.000 0.432 106 A N -1.621 121.030 122.820 -0.281 0.000 1.933 106 A HA -0.386 3.820 4.320 -0.190 0.000 0.218 106 A C 2.002 179.528 177.584 -0.097 0.000 1.175 106 A CA 3.041 54.986 52.037 -0.153 0.000 0.628 106 A CB -1.096 17.928 19.000 0.040 0.000 0.814 106 A HN 0.541 8.347 8.150 -0.278 0.178 0.444 107 E N -0.225 119.903 120.200 -0.119 0.000 2.023 107 E HA -0.355 3.943 4.350 -0.086 0.000 0.196 107 E C 2.777 179.272 176.600 -0.174 0.000 1.003 107 E CA 2.714 59.029 56.400 -0.141 0.000 0.809 107 E CB -0.011 29.573 29.700 -0.193 0.000 0.755 107 E HN -0.322 7.960 8.360 -0.115 0.009 0.449 108 L N -0.326 120.753 121.223 -0.241 0.000 2.013 108 L HA -0.411 3.795 4.340 -0.223 0.000 0.212 108 L C 2.717 179.507 176.870 -0.133 0.000 1.073 108 L CA 3.092 57.806 54.840 -0.210 0.000 0.753 108 L CB -0.228 41.704 42.059 -0.211 0.000 0.890 108 L HN -0.364 7.686 8.230 -0.301 0.000 0.432 109 S N -2.516 113.112 115.700 -0.119 0.000 2.400 109 S HA -0.279 4.153 4.470 -0.064 0.000 0.232 109 S C 0.489 175.061 174.600 -0.047 0.000 1.025 109 S CA 2.870 61.024 58.200 -0.076 0.000 0.993 109 S CB 0.124 63.275 63.200 -0.083 0.000 0.808 109 S HN -0.030 8.190 8.310 -0.150 0.000 0.478 110 K N -1.839 118.530 120.400 -0.052 0.000 2.832 110 K HA 0.078 4.387 4.320 -0.018 0.000 0.211 110 K C -0.895 175.680 176.600 -0.042 0.000 1.112 110 K CA -0.646 55.623 56.287 -0.031 0.000 1.108 110 K CB 0.192 32.683 32.500 -0.016 0.000 0.899 110 K HN -0.588 7.478 8.250 -0.073 0.140 0.464 111 N N 0.760 119.422 118.700 -0.063 0.000 2.642 111 N HA 0.119 4.826 4.740 -0.055 0.000 0.308 111 N C -2.338 173.127 175.510 -0.074 0.000 1.914 111 N CA 0.064 53.068 53.050 -0.076 0.000 0.893 111 N CB 1.009 39.425 38.487 -0.118 0.000 1.322 111 N HN 0.019 8.203 8.380 -0.070 0.155 0.490 112 T N 1.608 116.147 114.554 -0.025 0.000 2.993 112 T HA 0.411 4.768 4.350 0.011 0.000 0.312 112 T C -2.082 172.653 174.700 0.057 0.000 1.115 112 T CA -1.981 60.131 62.100 0.019 0.000 1.027 112 T CB 2.631 71.516 68.868 0.028 0.000 1.116 112 T HN -0.387 7.845 8.240 -0.013 0.000 0.464 113 P HA 0.190 4.644 4.420 0.058 0.000 0.244 113 P C -0.555 176.788 177.300 0.073 0.000 1.769 113 P CA -0.203 62.947 63.100 0.084 0.000 1.102 113 P CB -1.078 30.681 31.700 0.100 0.000 1.937 114 S N 0.341 116.074 115.700 0.054 0.000 3.521 114 S HA -0.489 4.004 4.470 0.038 0.000 0.362 114 S C -0.774 173.857 174.600 0.051 0.000 1.044 114 S CA 1.133 59.359 58.200 0.044 0.000 1.091 114 S CB -0.720 62.500 63.200 0.032 0.000 0.908 114 S HN 0.058 8.365 8.310 0.045 0.030 0.473 115 A N -7.085 115.778 122.820 0.072 0.000 3.408 115 A HA -0.438 3.952 4.320 0.116 0.000 0.269 115 A C 0.811 178.433 177.584 0.065 0.000 1.124 115 A CA 1.693 53.780 52.037 0.084 0.000 0.999 115 A CB -1.002 18.040 19.000 0.069 0.000 1.067 115 A HN 0.024 8.199 8.150 0.080 0.023 0.815 116 A N -1.970 120.877 122.820 0.044 0.000 2.070 116 A HA -0.241 4.082 4.320 0.006 0.000 0.220 116 A C 0.028 177.589 177.584 -0.039 0.000 1.159 116 A CA 2.322 54.362 52.037 0.006 0.000 0.656 116 A CB -0.117 18.884 19.000 0.002 0.000 0.800 116 A HN 0.024 8.111 8.150 0.053 0.094 0.453 117 N N -4.440 114.220 118.700 -0.066 0.000 2.197 117 N HA 0.243 4.853 4.740 -0.217 0.000 0.228 117 N C 0.125 175.507 175.510 -0.214 0.000 1.212 117 N CA -0.876 52.018 53.050 -0.260 0.000 0.883 117 N CB 0.778 38.934 38.487 -0.552 0.000 1.107 117 N HN -0.323 8.016 8.380 0.020 0.053 0.519 118 I N 2.979 123.574 120.570 0.041 0.000 2.208 118 I HA -0.536 3.869 4.170 0.391 0.000 0.245 118 I C 0.371 176.538 176.117 0.084 0.000 1.097 118 I CA 4.254 65.655 61.300 0.168 0.000 1.363 118 I CB 0.117 38.197 38.000 0.133 0.000 1.051 118 I HN -0.021 8.112 8.210 0.044 0.104 0.413 119 S N -0.820 114.882 115.700 0.004 0.000 2.370 119 S HA -0.377 4.087 4.470 -0.010 0.000 0.226 119 S C 1.839 176.409 174.600 -0.049 0.000 1.033 119 S CA 3.736 61.922 58.200 -0.023 0.000 1.011 119 S CB -0.800 62.379 63.200 -0.035 0.000 0.852 119 S HN 0.369 8.679 8.310 -0.000 0.000 0.457 120 A N 1.877 124.629 122.820 -0.115 0.000 1.898 120 A HA -0.203 4.053 4.320 -0.106 0.000 0.216 120 A C 2.235 179.767 177.584 -0.087 0.000 1.181 120 A CA 2.686 54.630 52.037 -0.156 0.000 0.620 120 A CB -0.830 18.001 19.000 -0.281 0.000 0.819 120 A HN -0.555 7.380 8.150 -0.149 0.126 0.442 121 Y N -1.360 118.917 120.300 -0.039 0.000 2.145 121 Y HA -0.428 4.095 4.550 -0.046 0.000 0.286 121 Y C 2.239 178.088 175.900 -0.084 0.000 1.145 121 Y CA 2.329 60.401 58.100 -0.048 0.000 1.148 121 Y CB -0.916 37.527 38.460 -0.029 0.000 0.981 121 Y HN 0.016 8.213 8.280 -0.138 0.000 0.507 122 A N -1.335 121.530 122.820 0.075 0.000 1.940 122 A HA -0.433 3.813 4.320 -0.122 0.000 0.219 122 A C 1.972 179.502 177.584 -0.091 0.000 1.176 122 A CA 3.091 55.095 52.037 -0.054 0.000 0.631 122 A CB -1.130 17.841 19.000 -0.048 0.000 0.814 122 A HN 0.459 8.673 8.150 0.107 0.000 0.446 123 D N -1.198 119.169 120.400 -0.056 0.000 2.144 123 D HA -0.250 4.344 4.640 -0.076 0.000 0.199 123 D C 2.230 178.493 176.300 -0.062 0.000 0.984 123 D CA 3.461 57.423 54.000 -0.064 0.000 0.834 123 D CB 0.116 40.884 40.800 -0.054 0.000 0.955 123 D HN -0.376 7.887 8.370 -0.035 0.087 0.465 124 I N -0.674 119.875 120.570 -0.035 0.000 2.353 124 I HA -0.436 3.716 4.170 -0.031 0.000 0.248 124 I C 1.769 177.845 176.117 -0.068 0.000 1.119 124 I CA 4.079 65.365 61.300 -0.024 0.000 1.417 124 I CB 0.099 38.123 38.000 0.039 0.000 1.078 124 I HN -0.477 7.635 8.210 -0.009 0.092 0.421 125 V N 1.607 121.445 119.914 -0.126 0.000 2.295 125 V HA -0.370 3.642 4.120 -0.180 0.000 0.246 125 V C 2.061 178.018 176.094 -0.229 0.000 1.049 125 V CA 4.211 66.367 62.300 -0.240 0.000 1.024 125 V CB -0.606 30.922 31.823 -0.491 0.000 0.648 125 V HN 0.089 8.141 8.190 -0.106 0.075 0.447 126 R N -0.860 119.518 120.500 -0.204 0.000 2.105 126 R HA -0.399 3.836 4.340 -0.175 0.000 0.239 126 R C 1.609 177.844 176.300 -0.109 0.000 1.135 126 R CA 2.799 58.805 56.100 -0.156 0.000 0.967 126 R CB -0.832 29.389 30.300 -0.131 0.000 0.861 126 R HN 0.100 8.250 8.270 -0.199 0.000 0.442 127 E N -0.616 119.531 120.200 -0.089 0.000 2.023 127 E HA -0.376 3.937 4.350 -0.062 0.000 0.196 127 E C 2.412 178.969 176.600 -0.072 0.000 1.003 127 E CA 3.459 59.818 56.400 -0.068 0.000 0.809 127 E CB -0.226 29.442 29.700 -0.053 0.000 0.755 127 E HN -0.063 8.058 8.360 -0.090 0.184 0.449 128 R N -2.383 118.070 120.500 -0.078 0.000 2.127 128 R HA -0.293 3.999 4.340 -0.081 0.000 0.238 128 R C 2.683 178.929 176.300 -0.088 0.000 1.134 128 R CA 2.046 58.097 56.100 -0.081 0.000 0.975 128 R CB -0.753 29.506 30.300 -0.068 0.000 0.865 128 R HN 0.006 8.229 8.270 -0.079 0.000 0.447 129 A N -0.073 122.693 122.820 -0.091 0.000 1.898 129 A HA -0.198 4.090 4.320 -0.053 0.000 0.216 129 A C 2.008 179.555 177.584 -0.062 0.000 1.181 129 A CA 3.017 55.010 52.037 -0.073 0.000 0.620 129 A CB -0.613 18.332 19.000 -0.092 0.000 0.819 129 A HN 0.103 8.087 8.150 -0.110 0.100 0.442 130 V N -0.314 119.562 119.914 -0.064 0.000 2.407 130 V HA -0.395 3.698 4.120 -0.045 0.000 0.248 130 V C 2.051 178.113 176.094 -0.054 0.000 1.055 130 V CA 4.234 66.502 62.300 -0.053 0.000 1.049 130 V CB -0.209 31.584 31.823 -0.050 0.000 0.662 130 V HN 0.125 8.198 8.190 -0.073 0.074 0.455 131 V N 0.385 120.261 119.914 -0.064 0.000 2.407 131 V HA -0.487 3.597 4.120 -0.060 0.000 0.248 131 V C 1.057 177.102 176.094 -0.081 0.000 1.055 131 V CA 4.377 66.635 62.300 -0.070 0.000 1.049 131 V CB -0.397 31.379 31.823 -0.078 0.000 0.662 131 V HN 0.395 8.545 8.190 -0.067 0.000 0.455 132 R N -2.182 118.264 120.500 -0.090 0.000 2.115 132 R HA -0.258 4.012 4.340 -0.118 0.000 0.230 132 R C 1.959 178.225 176.300 -0.056 0.000 1.111 132 R CA 2.586 58.631 56.100 -0.092 0.000 0.976 132 R CB -0.266 29.977 30.300 -0.094 0.000 0.870 132 R HN -0.377 7.753 8.270 -0.088 0.088 0.445 133 E N -1.449 118.726 120.200 -0.042 0.000 2.190 133 E HA -0.042 4.296 4.350 -0.020 0.000 0.191 133 E C 1.562 178.145 176.600 -0.029 0.000 0.978 133 E CA 1.787 58.170 56.400 -0.027 0.000 0.839 133 E CB 0.333 30.021 29.700 -0.020 0.000 0.787 133 E HN -0.377 7.850 8.360 -0.047 0.105 0.473 134 M N -0.417 119.162 119.600 -0.035 0.000 2.631 134 M HA 0.061 4.526 4.480 -0.025 0.000 0.241 134 M C 0.512 176.792 176.300 -0.034 0.000 1.255 134 M CA 0.488 55.769 55.300 -0.031 0.000 0.983 134 M CB -0.205 32.376 32.600 -0.031 0.000 1.580 134 M HN -0.097 8.169 8.290 -0.040 0.000 0.464 135 I N -0.786 119.762 120.570 -0.037 0.000 2.091 135 I HA -0.397 3.745 4.170 -0.046 0.000 0.240 135 I C 1.229 177.328 176.117 -0.030 0.000 1.046 135 I CA 2.027 63.304 61.300 -0.039 0.000 1.306 135 I CB -0.918 37.058 38.000 -0.040 0.000 1.018 135 I HN -0.176 7.915 8.210 -0.038 0.096 0.404 136 S N 0.000 115.685 115.700 -0.024 0.000 2.498 136 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 136 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 136 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 136 S HN 0.000 8.296 8.310 -0.023 0.000 0.517