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 1plo_1_A DATA FIRST_RESID 15 DATA SEQUENCE VTDNAGAVKF PQLcKFcDVR FSTcDNQKSc MSNcSITSIc EKPQEVcVAV DATA SEQUENCE WRKNDENITL ETVcHDPKLP YHDFILEDAA SPKcIMKEKK KPGETFFMcS DATA SEQUENCE cSSDEcNDNI IFSEEYNTSN PD 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 15 V HA 0.000 4.104 4.120 -0.026 0.000 0.244 15 V C 0.000 176.079 176.094 -0.026 0.000 1.182 15 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 15 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 16 T N 0.843 115.377 114.554 -0.033 0.000 2.930 16 T HA 0.302 4.636 4.350 -0.027 0.000 0.290 16 T C -0.197 174.478 174.700 -0.043 0.000 1.052 16 T CA -0.674 61.406 62.100 -0.035 0.000 1.017 16 T CB 2.150 70.996 68.868 -0.037 0.000 1.137 16 T HN 0.152 8.369 8.240 -0.039 0.000 0.511 17 D N -1.440 118.938 120.400 -0.037 0.000 2.328 17 D HA -0.041 4.573 4.640 -0.043 0.000 0.221 17 D C -0.858 175.407 176.300 -0.058 0.000 1.072 17 D CA -0.120 53.856 54.000 -0.040 0.000 0.850 17 D CB 0.066 40.854 40.800 -0.021 0.000 0.922 17 D HN 0.226 8.578 8.370 -0.029 0.000 0.516 18 N N -1.402 117.255 118.700 -0.072 0.000 2.362 18 N HA 0.077 4.763 4.740 -0.090 0.000 0.298 18 N C 0.574 175.974 175.510 -0.184 0.000 1.048 18 N CA -0.869 52.123 53.050 -0.097 0.000 0.858 18 N CB 1.585 40.041 38.487 -0.051 0.000 1.218 18 N HN -0.841 7.426 8.380 -0.063 0.075 0.488 19 A N 3.976 126.587 122.820 -0.349 0.000 1.972 19 A HA -0.158 3.883 4.320 -0.465 0.000 0.219 19 A C -0.024 177.381 177.584 -0.298 0.000 1.169 19 A CA 2.054 53.754 52.037 -0.563 0.000 0.635 19 A CB 0.305 18.344 19.000 -1.601 0.000 0.810 19 A HN 0.609 8.548 8.150 -0.352 0.000 0.446 20 G N -2.535 106.170 108.800 -0.158 0.000 2.929 20 G HA2 -0.065 3.863 3.960 -0.054 0.000 0.123 20 G HA3 -0.065 3.891 3.960 -0.007 0.000 0.123 20 G C -0.868 174.030 174.900 -0.003 0.000 1.212 20 G CA 0.037 45.109 45.100 -0.046 0.000 1.238 20 G HN -0.885 7.451 8.290 -0.144 -0.132 0.617 21 A N -0.907 121.932 122.820 0.032 0.000 1.832 21 A HA 0.038 4.369 4.320 0.018 0.000 0.214 21 A C 0.211 177.823 177.584 0.046 0.000 1.200 21 A CA 1.817 53.874 52.037 0.033 0.000 0.610 21 A CB 0.537 19.560 19.000 0.038 0.000 0.842 21 A HN -0.207 7.972 8.150 0.048 0.000 0.444 22 V N -6.024 113.938 119.914 0.079 0.000 5.714 22 V HA 0.124 4.301 4.120 0.095 0.000 0.931 22 V C -1.609 174.558 176.094 0.121 0.000 2.599 22 V CA 0.347 62.702 62.300 0.090 0.000 4.639 22 V CB 0.094 31.949 31.823 0.054 0.000 0.548 22 V HN -0.534 7.713 8.190 0.095 0.000 0.671 23 K N -0.687 119.826 120.400 0.188 0.000 2.437 23 K HA 0.085 4.438 4.320 0.056 0.000 0.198 23 K C -0.387 176.272 176.600 0.098 0.000 1.024 23 K CA -0.077 56.288 56.287 0.131 0.000 1.148 23 K CB -0.011 32.567 32.500 0.130 0.000 0.860 23 K HN -0.196 8.193 8.250 0.232 0.000 0.515 24 F N 0.401 120.349 119.950 -0.004 0.000 2.523 24 F HA 0.328 4.851 4.527 -0.007 0.000 0.329 24 F C -1.582 174.214 175.800 -0.006 0.000 1.061 24 F CA -3.258 54.738 58.000 -0.006 0.000 0.967 24 F CB 1.268 40.265 39.000 -0.005 0.000 1.218 24 F HN -0.650 7.790 8.300 0.373 0.084 0.480 25 P HA 0.036 4.477 4.420 0.035 0.000 0.275 25 P C -1.670 175.688 177.300 0.096 0.000 1.266 25 P CA -0.439 62.698 63.100 0.062 0.000 0.793 25 P CB 0.997 32.707 31.700 0.016 0.000 1.074 26 Q N -0.728 119.108 119.800 0.060 0.000 2.352 26 Q HA -0.160 4.217 4.340 0.061 0.000 0.260 26 Q C -0.745 175.290 176.000 0.059 0.000 0.976 26 Q CA 0.737 56.575 55.803 0.057 0.000 0.881 26 Q CB 1.039 29.802 28.738 0.042 0.000 1.235 26 Q HN 0.201 8.495 8.270 0.041 0.000 0.419 27 L N 4.607 125.864 121.223 0.056 0.000 2.334 27 L HA 0.379 4.846 4.340 0.054 -0.095 0.272 27 L C -1.267 175.635 176.870 0.053 0.000 1.020 27 L CA -0.239 54.633 54.840 0.052 0.000 0.812 27 L CB 2.916 45.002 42.059 0.044 0.000 1.264 27 L HN -0.221 8.203 8.230 0.051 -0.164 0.439 28 c N -1.321 117.318 118.600 0.064 0.000 3.284 28 c HA 0.479 5.291 4.570 0.060 -0.206 0.348 28 c C -1.869 172.283 174.090 0.103 0.000 1.448 28 c CA -0.993 55.382 56.329 0.077 0.000 1.223 28 c CB 4.322 46.886 42.510 0.090 0.000 1.588 28 c HN 1.283 9.431 8.230 0.065 0.121 0.451 29 K N 0.935 121.396 120.400 0.102 0.000 2.205 29 K HA 0.527 5.113 4.320 0.114 -0.198 0.279 29 K C -0.956 175.756 176.600 0.187 0.000 1.027 29 K CA -0.030 56.326 56.287 0.114 0.000 0.932 29 K CB 1.563 34.101 32.500 0.063 0.000 1.032 29 K HN 0.583 8.882 8.250 0.082 0.000 0.466 30 F N 7.850 127.813 119.950 0.022 0.000 2.686 30 F HA 0.362 5.051 4.527 0.024 -0.148 0.365 30 F C -0.887 174.926 175.800 0.021 0.000 1.196 30 F CA -0.690 57.324 58.000 0.024 0.000 1.198 30 F CB 0.239 39.255 39.000 0.028 0.000 1.454 30 F HN 0.034 8.482 8.300 0.248 0.000 0.539 31 c N 6.053 124.484 118.600 -0.282 0.000 2.799 31 c HA 0.174 4.678 4.570 -0.110 0.000 0.267 31 c C -0.210 173.653 174.090 -0.379 0.000 1.257 31 c CA -0.773 55.420 56.329 -0.226 0.000 1.702 31 c CB -1.042 41.401 42.510 -0.112 0.000 1.934 31 c HN 0.491 8.589 8.230 -0.221 0.000 0.594 32 D N -1.069 118.945 120.400 -0.642 0.000 3.507 32 D HA -0.347 3.962 4.640 -0.553 0.000 0.195 32 D C -1.495 174.640 176.300 -0.274 0.000 1.323 32 D CA 1.705 55.409 54.000 -0.492 0.000 1.106 32 D CB -0.267 40.306 40.800 -0.378 0.000 0.619 32 D HN -0.538 7.305 8.370 -0.805 0.043 0.732 33 V N 1.613 121.400 119.914 -0.211 0.000 2.455 33 V HA -0.114 3.871 4.120 -0.225 0.000 0.273 33 V C -1.077 174.860 176.094 -0.262 0.000 1.045 33 V CA 1.730 63.893 62.300 -0.228 0.000 0.976 33 V CB 0.042 31.740 31.823 -0.208 0.000 0.993 33 V HN 0.042 8.122 8.190 -0.185 0.000 0.475 34 R N 7.387 127.713 120.500 -0.290 0.000 2.651 34 R HA 0.305 4.527 4.340 -0.198 0.000 0.278 34 R C -1.506 174.618 176.300 -0.294 0.000 1.010 34 R CA -2.071 53.891 56.100 -0.230 0.000 0.896 34 R CB 3.549 33.789 30.300 -0.099 0.000 1.211 34 R HN -0.220 7.883 8.270 -0.278 0.000 0.456 35 F N 2.550 122.465 119.950 -0.059 0.000 2.450 35 F HA 0.282 4.874 4.527 -0.098 -0.124 0.339 35 F C 0.220 175.992 175.800 -0.046 0.000 1.146 35 F CA 1.418 59.377 58.000 -0.068 0.000 1.267 35 F CB 0.968 39.936 39.000 -0.052 0.000 1.178 35 F HN 0.375 8.775 8.300 0.167 0.000 0.585 36 S N -0.453 115.326 115.700 0.132 0.000 2.607 36 S HA 0.366 4.901 4.470 0.109 0.000 0.273 36 S C -1.170 173.503 174.600 0.122 0.000 1.148 36 S CA -1.803 56.462 58.200 0.109 0.000 0.833 36 S CB 2.151 65.410 63.200 0.099 0.000 1.130 36 S HN 0.192 8.575 8.310 0.123 0.000 0.470 37 T N -2.113 112.516 114.554 0.125 0.000 3.174 37 T HA 0.140 4.557 4.350 0.111 0.000 0.269 37 T C -0.375 174.416 174.700 0.153 0.000 1.017 37 T CA -1.455 60.716 62.100 0.117 0.000 0.899 37 T CB -0.191 68.721 68.868 0.073 0.000 1.077 37 T HN 0.176 8.485 8.240 0.115 0.000 0.552 38 c N 4.868 123.608 118.600 0.233 0.000 2.693 38 c HA -0.183 4.416 4.570 0.047 0.000 0.393 38 c C -0.103 174.076 174.090 0.147 0.000 1.348 38 c CA 1.581 58.001 56.329 0.153 0.000 1.508 38 c CB -1.772 40.831 42.510 0.155 0.000 2.295 38 c HN -0.499 7.821 8.230 0.268 0.070 0.605 39 D N 7.699 128.106 120.400 0.013 0.000 2.373 39 D HA -0.062 4.677 4.640 0.165 0.000 0.265 39 D C -0.021 176.138 176.300 -0.236 0.000 1.316 39 D CA 0.716 54.715 54.000 -0.001 0.000 1.005 39 D CB 0.769 41.580 40.800 0.020 0.000 0.936 39 D HN -0.023 8.346 8.370 -0.002 0.000 0.299 40 N N -0.099 118.496 118.700 -0.175 0.000 2.297 40 N HA -0.103 4.503 4.740 -0.223 0.000 0.232 40 N C -0.494 174.808 175.510 -0.346 0.000 1.311 40 N CA 0.294 53.210 53.050 -0.223 0.000 0.897 40 N CB 0.674 39.094 38.487 -0.110 0.000 1.137 40 N HN 0.045 8.367 8.380 -0.096 0.000 0.449 41 Q N 0.447 120.037 119.800 -0.350 0.000 2.816 41 Q HA -0.196 3.710 4.340 -0.724 0.000 0.220 41 Q C -0.377 175.581 176.000 -0.071 0.000 1.143 41 Q CA 0.251 55.802 55.803 -0.420 0.000 0.714 41 Q CB 0.936 29.423 28.738 -0.418 0.000 4.503 41 Q HN 0.128 8.238 8.270 -0.267 0.000 0.403 42 K N -2.427 118.040 120.400 0.112 0.000 6.357 42 K HA -0.288 4.132 4.320 0.167 0.000 0.664 42 K C -0.798 175.898 176.600 0.160 0.000 1.803 42 K CA 0.246 56.620 56.287 0.145 0.000 1.595 42 K CB -1.282 31.250 32.500 0.053 0.000 1.816 42 K HN 0.371 8.709 8.250 0.147 0.000 0.323 43 S N -2.965 112.839 115.700 0.173 0.000 3.267 43 S HA -0.440 4.293 4.470 0.086 -0.211 0.389 43 S C 0.079 174.744 174.600 0.108 0.000 0.863 43 S CA 1.062 59.338 58.200 0.126 0.000 1.354 43 S CB -0.479 62.807 63.200 0.144 0.000 1.008 43 S HN 0.004 8.484 8.310 0.150 -0.080 0.602 44 c N 3.062 121.735 118.600 0.122 0.000 2.576 44 c HA 0.148 4.747 4.570 0.047 0.000 0.394 44 c C -1.569 172.550 174.090 0.049 0.000 1.876 44 c CA -1.359 55.017 56.329 0.077 0.000 1.858 44 c CB 2.270 44.840 42.510 0.101 0.000 1.943 44 c HN -0.249 8.051 8.230 0.117 0.000 0.479 45 M N -3.017 116.613 119.600 0.050 0.000 2.534 45 M HA 0.455 4.953 4.480 0.031 0.000 0.280 45 M C -2.098 174.234 176.300 0.054 0.000 1.217 45 M CA -0.562 54.763 55.300 0.042 0.000 0.893 45 M CB 4.074 36.695 32.600 0.034 0.000 1.730 45 M HN 0.125 8.449 8.290 0.056 0.000 0.483 46 S N 0.216 115.941 115.700 0.043 0.000 2.578 46 S HA 0.248 4.754 4.470 0.060 0.000 0.301 46 S C -0.498 174.124 174.600 0.037 0.000 1.091 46 S CA -0.704 57.523 58.200 0.045 0.000 1.032 46 S CB 2.075 65.295 63.200 0.033 0.000 1.064 46 S HN -0.235 8.094 8.310 0.032 0.000 0.508 47 N N 2.832 121.556 118.700 0.038 0.000 2.898 47 N HA 0.161 4.919 4.740 0.031 0.000 0.245 47 N C -1.526 174.003 175.510 0.031 0.000 1.185 47 N CA -0.239 52.832 53.050 0.035 0.000 0.879 47 N CB -0.965 37.547 38.487 0.042 0.000 1.157 47 N HN 0.298 8.703 8.380 0.042 0.000 0.503 48 c N 2.299 120.915 118.600 0.027 0.000 3.839 48 c HA 0.146 4.732 4.570 0.028 0.000 0.557 48 c C -0.879 173.230 174.090 0.031 0.000 1.204 48 c CA -0.318 56.027 56.329 0.026 0.000 2.564 48 c CB 0.981 43.500 42.510 0.016 0.000 3.615 48 c HN 0.440 8.686 8.230 0.026 0.000 0.454 49 S N -0.895 114.823 115.700 0.030 0.000 3.476 49 S HA -0.390 4.097 4.470 0.029 0.000 0.309 49 S C -1.492 173.132 174.600 0.041 0.000 1.222 49 S CA 0.672 58.891 58.200 0.031 0.000 0.922 49 S CB -0.228 62.988 63.200 0.026 0.000 1.023 49 S HN 0.042 8.368 8.310 0.028 0.000 0.591 50 I N -0.183 120.418 120.570 0.053 0.000 2.312 50 I HA 0.054 4.262 4.170 0.064 0.000 0.290 50 I C -1.128 175.044 176.117 0.093 0.000 1.008 50 I CA -0.609 60.735 61.300 0.074 0.000 1.226 50 I CB 0.340 38.395 38.000 0.092 0.000 1.371 50 I HN -0.426 7.769 8.210 0.049 0.044 0.468 51 T N 10.205 124.805 114.554 0.077 0.000 2.799 51 T HA 0.314 4.847 4.350 0.086 -0.131 0.286 51 T C -1.083 173.665 174.700 0.080 0.000 0.973 51 T CA 0.249 62.394 62.100 0.076 0.000 1.035 51 T CB 1.066 69.962 68.868 0.047 0.000 0.932 51 T HN 0.348 8.625 8.240 0.062 0.000 0.469 52 S N 5.151 120.905 115.700 0.089 0.000 2.569 52 S HA 0.449 4.928 4.470 0.015 0.000 0.280 52 S C -1.773 172.839 174.600 0.019 0.000 1.111 52 S CA -1.481 56.740 58.200 0.035 0.000 0.887 52 S CB 2.214 65.426 63.200 0.019 0.000 1.095 52 S HN 1.026 9.273 8.310 0.107 0.127 0.476 53 I N -0.268 120.296 120.570 -0.011 0.000 2.396 53 I HA 0.414 4.702 4.170 0.038 -0.095 0.292 53 I C -1.034 175.071 176.117 -0.020 0.000 0.999 53 I CA -1.620 59.688 61.300 0.013 0.000 1.310 53 I CB 1.171 39.197 38.000 0.043 0.000 1.404 53 I HN 0.003 8.193 8.210 -0.034 0.000 0.496 54 c N 7.171 125.776 118.600 0.008 0.000 2.642 54 c HA -0.152 4.415 4.570 -0.005 0.000 0.420 54 c C 0.971 175.047 174.090 -0.023 0.000 1.349 54 c CA 1.836 58.164 56.329 -0.001 0.000 1.821 54 c CB 0.307 42.831 42.510 0.023 0.000 2.637 54 c HN 0.644 8.775 8.230 0.030 0.117 0.605 55 E N 4.615 124.791 120.200 -0.039 0.000 2.209 55 E HA -0.286 4.031 4.350 -0.056 0.000 0.196 55 E C 0.056 176.635 176.600 -0.035 0.000 0.993 55 E CA 1.741 58.114 56.400 -0.045 0.000 0.819 55 E CB 0.447 30.121 29.700 -0.043 0.000 0.745 55 E HN 0.232 8.620 8.360 -0.038 -0.050 0.477 56 K N -4.380 116.005 120.400 -0.025 0.000 2.508 56 K HA 0.389 4.690 4.320 -0.032 0.000 0.260 56 K C -1.959 174.632 176.600 -0.015 0.000 0.949 56 K CA -3.298 52.973 56.287 -0.026 0.000 0.834 56 K CB 1.253 33.733 32.500 -0.032 0.000 1.365 56 K HN -0.766 7.615 8.250 -0.018 -0.142 0.437 57 P HA -0.178 4.246 4.420 0.007 0.000 0.219 57 P C 0.158 177.456 177.300 -0.002 0.000 1.150 57 P CA 2.106 65.204 63.100 -0.003 0.000 0.814 57 P CB 0.589 32.285 31.700 -0.006 0.000 0.787 58 Q N -1.888 117.905 119.800 -0.012 0.000 2.167 58 Q HA -0.208 4.129 4.340 -0.006 0.000 0.202 58 Q C -0.094 175.897 176.000 -0.015 0.000 0.970 58 Q CA 1.088 56.883 55.803 -0.013 0.000 0.855 58 Q CB -1.087 27.637 28.738 -0.023 0.000 0.911 58 Q HN 0.210 8.452 8.270 -0.017 0.018 0.438 59 E N -0.804 119.383 120.200 -0.020 0.000 2.418 59 E HA -0.161 4.224 4.350 -0.045 -0.062 0.261 59 E C -0.371 176.240 176.600 0.020 0.000 1.070 59 E CA 0.886 57.276 56.400 -0.016 0.000 0.931 59 E CB 0.739 30.431 29.700 -0.012 0.000 0.954 59 E HN -0.371 7.861 8.360 -0.022 0.115 0.439 60 V N -5.631 114.309 119.914 0.043 0.000 3.221 60 V HA 0.369 4.514 4.120 0.042 0.000 0.305 60 V C -1.496 174.641 176.094 0.072 0.000 1.263 60 V CA -2.762 59.570 62.300 0.053 0.000 1.048 60 V CB 2.917 34.771 31.823 0.052 0.000 1.203 60 V HN 0.668 8.771 8.190 0.052 0.118 0.476 61 c N 1.030 119.666 118.600 0.060 0.000 2.239 61 c HA 0.240 4.860 4.570 0.084 0.000 0.323 61 c C -1.150 172.967 174.090 0.044 0.000 1.205 61 c CA -0.975 55.391 56.329 0.062 0.000 1.584 61 c CB -1.188 41.351 42.510 0.049 0.000 2.201 61 c HN 0.426 8.580 8.230 0.048 0.104 0.475 62 V N 9.522 129.458 119.914 0.038 0.000 2.427 62 V HA 0.773 5.061 4.120 0.001 -0.168 0.286 62 V C -1.797 174.290 176.094 -0.012 0.000 1.034 62 V CA -0.978 61.315 62.300 -0.010 0.000 0.893 62 V CB 2.027 33.794 31.823 -0.093 0.000 0.982 62 V HN -0.245 7.982 8.190 0.061 0.000 0.452 63 A N 7.097 129.922 122.820 0.010 0.000 2.386 63 A HA 1.023 5.520 4.320 0.001 -0.176 0.311 63 A C -2.417 175.206 177.584 0.065 0.000 1.068 63 A CA -2.175 49.877 52.037 0.024 0.000 0.743 63 A CB 3.687 22.704 19.000 0.027 0.000 1.258 63 A HN 0.942 8.994 8.150 0.022 0.111 0.429 64 V N -6.336 113.594 119.914 0.026 0.000 2.686 64 V HA 0.748 5.090 4.120 0.072 -0.179 0.306 64 V C -2.190 173.853 176.094 -0.085 0.000 1.065 64 V CA -2.538 59.731 62.300 -0.051 0.000 0.894 64 V CB 3.011 34.717 31.823 -0.195 0.000 1.004 64 V HN -0.105 8.082 8.190 -0.005 0.000 0.424 65 W N 8.277 129.426 121.300 -0.251 0.000 2.529 65 W HA 0.631 5.314 4.660 -0.260 -0.179 0.321 65 W C -2.317 173.962 176.519 -0.401 0.000 1.047 65 W CA -1.743 55.416 57.345 -0.311 0.000 1.216 65 W CB 3.082 32.344 29.460 -0.331 0.000 1.357 65 W HN 0.016 8.330 8.180 0.224 0.000 0.489 66 R N 6.496 126.365 120.500 -1.053 0.000 2.538 66 R HA 0.605 4.752 4.340 -0.642 -0.192 0.292 66 R C -1.520 174.096 176.300 -1.140 0.000 1.008 66 R CA -1.591 53.965 56.100 -0.907 0.000 0.896 66 R CB 4.191 34.176 30.300 -0.525 0.000 1.187 66 R HN 0.644 8.275 8.270 -1.066 0.000 0.440 67 K N 5.121 124.891 120.400 -1.051 0.000 2.253 67 K HA 0.360 4.492 4.320 -0.652 -0.202 0.277 67 K C -0.912 175.527 176.600 -0.268 0.000 1.053 67 K CA -1.090 54.818 56.287 -0.633 0.000 0.892 67 K CB 1.182 33.438 32.500 -0.408 0.000 1.102 67 K HN 0.113 7.864 8.250 -0.832 0.000 0.469 68 N N 9.118 127.700 118.700 -0.197 0.000 2.645 68 N HA 0.083 4.877 4.740 -0.070 -0.096 0.233 68 N C -0.463 175.018 175.510 -0.048 0.000 1.058 68 N CA -0.497 52.499 53.050 -0.090 0.000 0.942 68 N CB 0.397 38.840 38.487 -0.074 0.000 1.210 68 N HN 0.950 9.080 8.380 -0.219 0.119 0.512 69 D N 3.536 123.920 120.400 -0.027 0.000 4.539 69 D HA -0.476 4.165 4.640 0.003 0.000 0.229 69 D C 0.013 176.308 176.300 -0.009 0.000 0.808 69 D CA 3.026 57.022 54.000 -0.008 0.000 1.904 69 D CB -0.918 39.880 40.800 -0.003 0.000 1.096 69 D HN 0.018 8.375 8.370 -0.022 0.000 0.404 70 E N 1.057 121.249 120.200 -0.013 0.000 2.995 70 E HA 0.128 4.476 4.350 -0.004 0.000 0.203 70 E C -2.096 174.496 176.600 -0.013 0.000 0.980 70 E CA -0.586 55.809 56.400 -0.009 0.000 1.172 70 E CB 0.880 30.577 29.700 -0.006 0.000 1.088 70 E HN 0.175 8.502 8.360 -0.013 0.025 0.463 71 N N -1.059 117.622 118.700 -0.031 0.000 2.406 71 N HA 0.226 4.973 4.740 0.012 0.000 0.283 71 N C -2.197 173.245 175.510 -0.114 0.000 1.074 71 N CA -0.227 52.813 53.050 -0.016 0.000 0.916 71 N CB 3.442 41.950 38.487 0.035 0.000 1.639 71 N HN -0.724 7.529 8.380 -0.053 0.095 0.485 72 I N 1.872 122.379 120.570 -0.105 0.000 2.441 72 I HA 0.559 4.559 4.170 -0.611 -0.196 0.295 72 I C -0.802 175.146 176.117 -0.282 0.000 0.994 72 I CA -0.993 60.104 61.300 -0.338 0.000 1.144 72 I CB 3.476 41.367 38.000 -0.181 0.000 1.314 72 I HN 0.424 8.638 8.210 0.005 0.000 0.445 73 T N 6.526 120.778 114.554 -0.503 0.000 2.933 73 T HA 0.495 4.774 4.350 -0.303 -0.111 0.305 73 T C -2.438 172.026 174.700 -0.393 0.000 1.092 73 T CA -0.771 61.085 62.100 -0.406 0.000 1.008 73 T CB 2.797 71.387 68.868 -0.464 0.000 1.102 73 T HN 0.336 8.114 8.240 -0.769 0.000 0.469 74 L N 7.220 128.299 121.223 -0.241 0.000 2.349 74 L HA 0.969 5.475 4.340 -0.144 -0.252 0.278 74 L C -2.393 174.391 176.870 -0.144 0.000 0.996 74 L CA -1.315 53.444 54.840 -0.135 0.000 0.825 74 L CB 3.768 45.827 42.059 0.000 0.000 1.243 74 L HN 0.981 9.078 8.230 -0.221 0.000 0.412 75 E N 7.858 127.978 120.200 -0.134 0.000 2.191 75 E HA 0.800 5.342 4.350 -0.164 -0.290 0.278 75 E C -1.183 175.358 176.600 -0.097 0.000 0.972 75 E CA -2.006 54.318 56.400 -0.127 0.000 0.804 75 E CB 3.380 33.027 29.700 -0.087 0.000 1.110 75 E HN 0.354 8.633 8.360 -0.134 0.000 0.394 76 T N 7.198 121.666 114.554 -0.144 0.000 2.937 76 T HA 0.678 5.172 4.350 -0.048 -0.173 0.297 76 T C -2.004 172.612 174.700 -0.140 0.000 0.991 76 T CA -0.507 61.533 62.100 -0.099 0.000 0.990 76 T CB 2.124 70.948 68.868 -0.074 0.000 0.991 76 T HN -0.069 8.042 8.240 -0.215 0.000 0.440 77 V N 3.097 123.018 119.914 0.013 0.000 3.147 77 V HA 0.386 4.765 4.120 0.432 0.000 0.299 77 V C -2.667 173.573 176.094 0.243 0.000 1.302 77 V CA -1.588 60.838 62.300 0.211 0.000 1.015 77 V CB 4.133 36.053 31.823 0.162 0.000 1.086 77 V HN -0.170 8.032 8.190 0.019 0.000 0.437 78 c N 6.319 125.105 118.600 0.310 0.000 2.605 78 c HA 0.719 5.592 4.570 0.162 -0.206 0.404 78 c C -0.488 173.741 174.090 0.232 0.000 1.284 78 c CA -0.343 56.105 56.329 0.197 0.000 2.199 78 c CB -0.945 41.645 42.510 0.134 0.000 2.647 78 c HN 0.246 8.741 8.230 0.442 0.000 0.604 79 H N 3.718 122.826 119.070 0.063 0.000 3.042 79 H HA 0.285 4.888 4.556 0.078 0.000 0.346 79 H C -2.866 172.492 175.328 0.050 0.000 1.294 79 H CA -0.132 55.954 56.048 0.063 0.000 1.141 79 H CB 3.588 33.379 29.762 0.048 0.000 1.872 79 H HN 0.404 8.787 8.280 0.172 0.000 0.541 80 D N 3.161 123.138 120.400 -0.706 0.000 2.264 80 D HA 0.315 4.869 4.640 -0.144 0.000 0.250 80 D C -0.198 176.034 176.300 -0.114 0.000 1.113 80 D CA -1.336 52.472 54.000 -0.319 0.000 0.871 80 D CB 0.704 41.311 40.800 -0.321 0.000 1.167 80 D HN 0.191 7.708 8.370 -1.422 0.000 0.447 81 P HA -0.115 4.405 4.420 0.166 0.000 0.230 81 P C -0.545 176.805 177.300 0.084 0.000 1.158 81 P CA 1.284 64.441 63.100 0.095 0.000 0.769 81 P CB 0.568 32.306 31.700 0.063 0.000 0.807 82 K N -5.639 114.784 120.400 0.038 0.000 2.459 82 K HA -0.076 4.273 4.320 0.049 0.000 0.193 82 K C -0.182 176.460 176.600 0.069 0.000 1.030 82 K CA 0.674 56.986 56.287 0.042 0.000 1.026 82 K CB -0.529 31.977 32.500 0.011 0.000 0.809 82 K HN -0.202 7.993 8.250 -0.003 0.053 0.504 83 L N 1.856 123.146 121.223 0.113 0.000 2.325 83 L HA 0.457 4.870 4.340 0.121 0.000 0.278 83 L C -2.105 174.936 176.870 0.285 0.000 1.023 83 L CA -3.063 51.887 54.840 0.183 0.000 0.811 83 L CB 1.539 43.712 42.059 0.191 0.000 1.249 83 L HN -0.599 7.637 8.230 0.098 0.053 0.431 84 P HA 0.153 4.796 4.420 0.213 -0.095 0.274 84 P C -2.002 175.445 177.300 0.244 0.000 1.237 84 P CA -0.563 62.654 63.100 0.194 0.000 0.793 84 P CB 0.837 32.591 31.700 0.090 0.000 0.977 85 Y N 1.972 122.328 120.300 0.092 0.000 2.386 85 Y HA 0.105 4.636 4.550 -0.033 0.000 0.334 85 Y C -0.720 175.286 175.900 0.176 0.000 1.002 85 Y CA -0.214 57.910 58.100 0.040 0.000 1.068 85 Y CB 2.736 41.184 38.460 -0.020 0.000 1.203 85 Y HN 0.630 8.994 8.280 0.328 0.113 0.443 86 H N 8.194 126.992 119.070 -0.453 0.000 2.862 86 H HA -0.340 4.021 4.556 -0.326 0.000 0.290 86 H C -0.851 174.353 175.328 -0.207 0.000 1.211 86 H CA 1.250 57.151 56.048 -0.245 0.000 1.140 86 H CB -0.472 29.230 29.762 -0.100 0.000 1.341 86 H HN 0.693 8.534 8.280 -0.732 0.000 0.392 87 D N -4.689 115.578 120.400 -0.222 0.000 3.017 87 D HA -0.320 4.132 4.640 -0.313 0.000 0.220 87 D C -1.745 174.051 176.300 -0.840 0.000 1.141 87 D CA 1.320 55.021 54.000 -0.498 0.000 0.848 87 D CB -0.736 39.702 40.800 -0.602 0.000 1.102 87 D HN 0.318 8.563 8.370 -0.177 0.019 0.427 88 F N -3.615 116.350 119.950 0.026 0.000 2.599 88 F HA 0.154 4.692 4.527 0.018 0.000 0.311 88 F C -1.046 174.794 175.800 0.067 0.000 1.076 88 F CA -1.498 56.522 58.000 0.035 0.000 0.937 88 F CB 3.670 42.684 39.000 0.023 0.000 1.282 88 F HN -0.884 7.323 8.300 0.081 0.142 0.460 89 I N 2.667 123.383 120.570 0.243 0.000 2.337 89 I HA 0.119 4.384 4.170 0.158 0.000 0.291 89 I C -1.512 174.708 176.117 0.171 0.000 1.046 89 I CA -1.113 60.289 61.300 0.169 0.000 1.324 89 I CB 0.611 38.681 38.000 0.117 0.000 1.409 89 I HN 0.143 8.510 8.210 0.261 0.000 0.494 90 L N 8.694 130.024 121.223 0.179 0.000 2.380 90 L HA 0.044 4.465 4.340 0.135 0.000 0.273 90 L C -0.855 176.081 176.870 0.110 0.000 1.138 90 L CA 0.543 55.473 54.840 0.150 0.000 0.832 90 L CB 1.141 43.310 42.059 0.184 0.000 1.124 90 L HN 0.219 8.567 8.230 0.197 0.000 0.454 91 E N 0.316 120.565 120.200 0.083 0.000 2.662 91 E HA 0.062 4.450 4.350 0.062 0.000 0.187 91 E C -0.815 175.813 176.600 0.046 0.000 0.924 91 E CA 0.190 56.627 56.400 0.061 0.000 1.330 91 E CB 1.027 30.760 29.700 0.056 0.000 1.136 91 E HN 0.111 8.518 8.360 0.078 0.000 0.569 92 D N -0.053 120.374 120.400 0.045 0.000 2.339 92 D HA 0.043 4.697 4.640 0.024 0.000 0.217 92 D C 1.015 177.332 176.300 0.028 0.000 1.050 92 D CA 0.437 54.455 54.000 0.030 0.000 0.856 92 D CB -0.488 40.329 40.800 0.029 0.000 0.922 92 D HN 0.217 8.619 8.370 0.054 0.000 0.518 93 A N -0.016 122.826 122.820 0.038 0.000 1.969 93 A HA -0.161 4.300 4.320 0.032 -0.122 0.218 93 A C 1.100 178.699 177.584 0.026 0.000 1.169 93 A CA 2.328 54.387 52.037 0.036 0.000 0.635 93 A CB -0.601 18.429 19.000 0.051 0.000 0.810 93 A HN -0.023 8.078 8.150 0.048 0.079 0.445 94 A N -2.278 120.557 122.820 0.025 0.000 1.978 94 A HA -0.203 4.128 4.320 0.019 0.000 0.220 94 A C 0.779 178.371 177.584 0.013 0.000 1.170 94 A CA 1.569 53.617 52.037 0.019 0.000 0.636 94 A CB -0.579 18.432 19.000 0.018 0.000 0.810 94 A HN -0.239 7.908 8.150 0.028 0.020 0.448 95 S N -0.319 115.387 115.700 0.010 0.000 2.537 95 S HA 0.127 4.598 4.470 0.002 0.000 0.286 95 S C -0.039 174.563 174.600 0.002 0.000 1.299 95 S CA -2.307 55.894 58.200 0.002 0.000 1.067 95 S CB 0.676 63.873 63.200 -0.005 0.000 0.864 95 S HN -0.744 7.551 8.310 0.012 0.022 0.494 96 P HA -0.008 4.417 4.420 0.009 0.000 0.226 96 P C -1.448 175.852 177.300 -0.001 0.000 1.153 96 P CA 0.757 63.860 63.100 0.005 0.000 0.777 96 P CB 0.146 31.851 31.700 0.009 0.000 0.794 97 K N -6.288 114.104 120.400 -0.013 0.000 2.480 97 K HA 0.269 4.573 4.320 -0.026 0.000 0.258 97 K C -1.210 175.354 176.600 -0.060 0.000 0.990 97 K CA -2.753 53.515 56.287 -0.031 0.000 0.857 97 K CB 2.255 34.740 32.500 -0.025 0.000 1.384 97 K HN -0.870 7.329 8.250 -0.014 0.042 0.446 98 c N 1.142 119.681 118.600 -0.101 0.000 2.601 98 c HA -0.074 4.444 4.570 -0.087 0.000 0.405 98 c C -0.440 173.573 174.090 -0.128 0.000 1.441 98 c CA 2.660 58.908 56.329 -0.135 0.000 1.555 98 c CB -1.448 40.904 42.510 -0.264 0.000 2.450 98 c HN 0.804 8.969 8.230 -0.108 0.000 0.614 99 I N 3.821 124.350 120.570 -0.068 0.000 4.244 99 I HA 0.134 4.261 4.170 -0.072 0.000 0.318 99 I C 0.177 176.289 176.117 -0.008 0.000 1.282 99 I CA -0.682 60.589 61.300 -0.048 0.000 1.276 99 I CB 0.580 38.560 38.000 -0.034 0.000 1.183 99 I HN 0.452 8.635 8.210 -0.044 0.000 0.431 100 M N 2.398 122.006 119.600 0.013 0.000 2.260 100 M HA -0.173 4.318 4.480 0.020 0.000 0.348 100 M C -1.173 175.183 176.300 0.095 0.000 1.342 100 M CA 0.433 55.757 55.300 0.041 0.000 1.040 100 M CB 0.531 33.164 32.600 0.055 0.000 1.810 100 M HN -0.466 7.827 8.290 0.005 0.000 0.453 101 K N 7.356 127.789 120.400 0.056 0.000 2.354 101 K HA 0.119 4.584 4.320 0.242 0.000 0.257 101 K C -0.507 176.035 176.600 -0.096 0.000 1.062 101 K CA -1.250 55.081 56.287 0.073 0.000 0.971 101 K CB -0.072 32.441 32.500 0.021 0.000 1.305 101 K HN 0.137 8.395 8.250 0.013 0.000 0.449 102 E N 3.808 123.898 120.200 -0.184 0.000 7.986 102 E HA -0.463 3.097 4.350 -1.317 0.000 0.466 102 E C -2.091 174.213 176.600 -0.493 0.000 0.739 102 E CA 1.457 57.350 56.400 -0.845 0.000 1.289 102 E CB 0.421 29.442 29.700 -1.131 0.000 0.981 102 E HN 0.168 8.604 8.360 0.127 0.000 0.359 103 K N 2.763 122.877 120.400 -0.478 0.000 2.422 103 K HA 0.210 4.394 4.320 -0.226 0.000 0.251 103 K C -1.932 174.558 176.600 -0.182 0.000 0.933 103 K CA -1.442 54.707 56.287 -0.230 0.000 0.798 103 K CB 3.255 35.692 32.500 -0.105 0.000 1.238 103 K HN -0.085 7.743 8.250 -0.703 0.000 0.428 104 K N 2.748 123.051 120.400 -0.161 0.000 2.284 104 K HA 0.040 4.326 4.320 -0.057 0.000 0.287 104 K C -0.069 176.483 176.600 -0.079 0.000 1.081 104 K CA -0.796 55.437 56.287 -0.091 0.000 0.910 104 K CB -0.209 32.241 32.500 -0.083 0.000 1.088 104 K HN 0.244 8.386 8.250 -0.181 0.000 0.478 105 K N 7.767 128.161 120.400 -0.009 0.000 2.156 105 K HA 0.417 4.687 4.320 -0.084 0.000 0.271 105 K C -1.817 174.793 176.600 0.017 0.000 0.995 105 K CA -3.336 52.941 56.287 -0.017 0.000 0.890 105 K CB 1.499 34.032 32.500 0.056 0.000 1.073 105 K HN 0.024 8.302 8.250 0.047 0.000 0.454 106 P HA -0.080 4.355 4.420 0.024 0.000 0.270 106 P C 0.009 177.330 177.300 0.035 0.000 1.242 106 P CA 0.717 63.834 63.100 0.028 0.000 0.768 106 P CB -0.673 31.048 31.700 0.035 0.000 0.820 107 G N 4.840 113.661 108.800 0.035 0.000 2.176 107 G HA2 -0.405 3.574 3.960 0.032 0.000 0.253 107 G HA3 -0.405 3.576 3.960 0.035 0.000 0.253 107 G C -1.441 173.487 174.900 0.046 0.000 0.979 107 G CA -0.076 45.046 45.100 0.037 0.000 0.641 107 G HN 0.524 8.833 8.290 0.032 0.000 0.530 108 E N -1.140 119.096 120.200 0.060 0.000 2.390 108 E HA 0.289 4.677 4.350 0.063 0.000 0.280 108 E C -2.485 174.192 176.600 0.128 0.000 0.992 108 E CA -1.044 55.405 56.400 0.082 0.000 0.790 108 E CB 3.549 33.305 29.700 0.094 0.000 1.248 108 E HN -0.349 7.872 8.360 0.057 0.173 0.447 109 T N 6.799 121.454 114.554 0.168 0.000 3.145 109 T HA 0.207 4.694 4.350 0.228 0.000 0.348 109 T C -1.381 173.596 174.700 0.461 0.000 1.299 109 T CA 0.150 62.434 62.100 0.308 0.000 1.037 109 T CB -0.371 68.747 68.868 0.417 0.000 1.122 109 T HN 0.485 8.795 8.240 0.117 0.000 0.600 110 F N 7.322 127.395 119.950 0.205 0.000 2.404 110 F HA 0.139 4.837 4.527 0.284 0.000 0.345 110 F C -2.171 173.835 175.800 0.344 0.000 1.110 110 F CA -1.030 57.117 58.000 0.245 0.000 1.130 110 F CB 2.514 41.523 39.000 0.016 0.000 1.129 110 F HN -0.471 8.043 8.300 0.356 0.000 0.500 111 F N 7.618 127.659 119.950 0.152 0.000 2.420 111 F HA 0.299 5.064 4.527 0.231 -0.100 0.342 111 F C -1.200 174.801 175.800 0.334 0.000 1.113 111 F CA -0.871 57.278 58.000 0.249 0.000 1.059 111 F CB 2.166 41.298 39.000 0.220 0.000 1.128 111 F HN -0.093 8.383 8.300 0.293 0.000 0.475 112 M N 2.926 122.762 119.600 0.393 0.000 2.318 112 M HA 0.225 4.965 4.480 0.433 0.000 0.347 112 M C -1.702 174.740 176.300 0.235 0.000 1.175 112 M CA -1.241 54.250 55.300 0.318 0.000 1.075 112 M CB 1.530 34.222 32.600 0.154 0.000 1.614 112 M HN 0.159 8.581 8.290 0.219 0.000 0.456 113 c N 1.552 120.254 118.600 0.169 0.000 3.008 113 c HA 0.175 4.789 4.570 0.073 0.000 0.405 113 c C -2.343 171.773 174.090 0.044 0.000 1.046 113 c CA 0.126 56.511 56.329 0.092 0.000 1.249 113 c CB 2.118 44.685 42.510 0.096 0.000 1.656 113 c HN 0.485 8.813 8.230 0.163 0.000 0.517 114 S N 6.396 122.112 115.700 0.027 0.000 2.557 114 S HA 0.988 5.687 4.470 0.019 -0.217 0.291 114 S C -0.884 173.724 174.600 0.015 0.000 1.116 114 S CA -1.163 57.051 58.200 0.023 0.000 0.992 114 S CB 1.731 64.952 63.200 0.035 0.000 1.028 114 S HN -0.022 8.304 8.310 0.027 0.000 0.484 115 c N 1.766 120.375 118.600 0.014 0.000 3.080 115 c HA 0.956 5.808 4.570 0.008 -0.277 0.307 115 c C -1.321 172.782 174.090 0.020 0.000 1.311 115 c CA -3.273 53.061 56.329 0.010 0.000 1.533 115 c CB 4.067 46.574 42.510 -0.005 0.000 1.970 115 c HN 0.749 8.885 8.230 0.019 0.105 0.467 116 S N -0.009 115.702 115.700 0.019 0.000 2.525 116 S HA 0.278 4.765 4.470 0.029 0.000 0.242 116 S C -1.562 173.051 174.600 0.022 0.000 1.164 116 S CA -0.959 57.255 58.200 0.023 0.000 1.154 116 S CB -0.262 62.952 63.200 0.022 0.000 0.875 116 S HN 0.133 8.452 8.310 0.014 0.000 0.482 117 S N 1.510 117.222 115.700 0.021 0.000 2.503 117 S HA 0.115 4.597 4.470 0.020 0.000 0.301 117 S C 0.110 174.725 174.600 0.024 0.000 1.087 117 S CA -1.244 56.968 58.200 0.020 0.000 1.042 117 S CB 1.994 65.203 63.200 0.015 0.000 1.043 117 S HN -0.574 7.685 8.310 0.019 0.062 0.489 118 D N 3.934 124.349 120.400 0.024 0.000 2.207 118 D HA -0.343 4.532 4.640 0.033 -0.214 0.262 118 D C 0.675 176.992 176.300 0.028 0.000 1.356 118 D CA 2.643 56.659 54.000 0.027 0.000 1.126 118 D CB 0.065 40.877 40.800 0.020 0.000 1.921 118 D HN 0.159 8.543 8.370 0.022 0.000 0.634 119 E N 0.447 120.660 120.200 0.022 0.000 1.858 119 E HA -0.096 4.273 4.350 0.031 0.000 0.267 119 E C -0.693 175.918 176.600 0.018 0.000 1.215 119 E CA 0.719 57.133 56.400 0.023 0.000 0.952 119 E CB -0.778 28.932 29.700 0.018 0.000 1.058 119 E HN 0.013 8.384 8.360 0.018 0.000 0.407 120 c N 4.974 123.585 118.600 0.018 0.000 3.392 120 c HA 0.122 4.694 4.570 0.004 0.000 0.301 120 c C -0.945 173.142 174.090 -0.003 0.000 1.354 120 c CA -0.609 55.723 56.329 0.006 0.000 1.732 120 c CB 0.725 43.239 42.510 0.007 0.000 2.269 120 c HN -0.062 8.184 8.230 0.026 0.000 0.673 121 N N 0.020 118.725 118.700 0.009 0.000 2.325 121 N HA -0.113 4.620 4.740 -0.011 0.000 0.182 121 N C 0.287 175.801 175.510 0.006 0.000 1.088 121 N CA 1.609 54.661 53.050 0.004 0.000 0.879 121 N CB 0.283 38.781 38.487 0.019 0.000 0.983 121 N HN -0.007 8.385 8.380 0.021 0.000 0.471 122 D N -1.838 118.569 120.400 0.011 0.000 2.178 122 D HA -0.181 4.470 4.640 0.018 0.000 0.201 122 D C -0.406 175.899 176.300 0.009 0.000 0.980 122 D CA 2.119 56.127 54.000 0.014 0.000 0.842 122 D CB 0.197 41.006 40.800 0.015 0.000 0.948 122 D HN 0.320 8.698 8.370 0.014 0.000 0.472 123 N N -4.298 114.401 118.700 -0.001 0.000 2.296 123 N HA 0.134 4.876 4.740 0.003 0.000 0.294 123 N C -1.577 173.904 175.510 -0.048 0.000 1.033 123 N CA -0.988 52.059 53.050 -0.006 0.000 0.839 123 N CB 2.910 41.403 38.487 0.010 0.000 1.395 123 N HN -0.620 7.739 8.380 -0.003 0.018 0.479 124 I N 3.361 123.878 120.570 -0.089 0.000 2.460 124 I HA 0.270 4.283 4.170 -0.261 0.000 0.298 124 I C -1.993 173.894 176.117 -0.384 0.000 0.989 124 I CA -1.602 59.533 61.300 -0.276 0.000 1.173 124 I CB 2.994 40.813 38.000 -0.301 0.000 1.338 124 I HN -0.389 7.795 8.210 -0.045 0.000 0.456 125 I N 7.923 128.183 120.570 -0.517 0.000 2.330 125 I HA 0.107 4.130 4.170 -0.244 0.000 0.289 125 I C -1.202 174.553 176.117 -0.603 0.000 1.001 125 I CA -0.404 60.643 61.300 -0.422 0.000 1.193 125 I CB 1.055 38.871 38.000 -0.306 0.000 1.345 125 I HN 0.232 8.136 8.210 -0.509 0.000 0.461 126 F N 4.614 124.508 119.950 -0.093 0.000 2.850 126 F HA 0.402 4.893 4.527 -0.062 0.000 0.329 126 F C -0.717 175.022 175.800 -0.101 0.000 1.182 126 F CA -0.646 57.308 58.000 -0.077 0.000 1.270 126 F CB 1.128 40.094 39.000 -0.057 0.000 0.979 126 F HN 0.303 8.640 8.300 -0.066 -0.076 0.506 127 S N -2.345 113.328 115.700 -0.046 0.000 2.702 127 S HA -0.052 4.403 4.470 -0.025 0.000 0.257 127 S C -0.361 174.117 174.600 -0.204 0.000 0.981 127 S CA -0.008 58.141 58.200 -0.085 0.000 1.414 127 S CB 0.808 63.976 63.200 -0.053 0.000 1.239 127 S HN -0.386 7.758 8.310 -0.172 0.063 0.676 128 E N 1.779 121.792 120.200 -0.313 0.000 4.201 128 E HA -0.609 3.542 4.350 -0.332 0.000 0.197 128 E C -0.779 175.542 176.600 -0.465 0.000 1.283 128 E CA 3.400 59.602 56.400 -0.330 0.000 2.240 128 E CB -1.440 28.168 29.700 -0.153 0.000 1.878 128 E HN 0.392 8.569 8.360 -0.305 0.000 0.315 129 E N -0.899 119.161 120.200 -0.234 0.000 2.403 129 E HA -0.005 4.381 4.350 0.059 0.000 0.187 129 E C -0.195 176.465 176.600 0.100 0.000 1.073 129 E CA -0.243 56.136 56.400 -0.036 0.000 0.888 129 E CB 0.248 29.961 29.700 0.021 0.000 1.035 129 E HN -0.161 8.076 8.360 -0.155 0.030 0.471 130 Y N -5.614 114.687 120.300 0.002 0.000 3.234 130 Y HA -0.427 4.128 4.550 0.007 0.000 0.207 130 Y C -1.483 174.422 175.900 0.007 0.000 1.316 130 Y CA 0.155 58.258 58.100 0.004 0.000 1.309 130 Y CB -3.448 35.010 38.460 -0.003 0.000 1.408 130 Y HN -0.318 7.374 8.280 -0.654 0.195 0.544 131 N N -6.224 112.519 118.700 0.073 0.000 2.735 131 N HA -0.419 4.339 4.740 0.031 0.000 0.248 131 N C 0.948 176.496 175.510 0.063 0.000 1.083 131 N CA 1.167 54.251 53.050 0.056 0.000 0.703 131 N CB -1.324 37.200 38.487 0.061 0.000 1.005 131 N HN 0.224 8.608 8.380 0.007 0.000 0.550 132 T N -1.303 113.294 114.554 0.071 0.000 2.881 132 T HA -0.291 4.099 4.350 0.066 0.000 0.270 132 T C 0.933 175.655 174.700 0.036 0.000 1.068 132 T CA 2.993 65.130 62.100 0.061 0.000 1.131 132 T CB -0.199 68.710 68.868 0.067 0.000 0.871 132 T HN 0.300 8.487 8.240 0.069 0.095 0.479 133 S N 0.653 116.369 115.700 0.027 0.000 2.420 133 S HA -0.213 4.266 4.470 0.015 0.000 0.237 133 S C -0.585 174.025 174.600 0.017 0.000 1.023 133 S CA 1.466 59.676 58.200 0.017 0.000 0.991 133 S CB 0.207 63.413 63.200 0.011 0.000 0.792 133 S HN 0.023 8.324 8.310 0.026 0.024 0.488 134 N N -1.077 117.636 118.700 0.020 0.000 2.681 134 N HA -0.192 4.560 4.740 0.020 0.000 0.259 134 N C -2.314 173.204 175.510 0.012 0.000 1.066 134 N CA -0.107 52.954 53.050 0.017 0.000 0.717 134 N CB 0.076 38.573 38.487 0.016 0.000 0.885 134 N HN -0.616 7.639 8.380 0.026 0.140 0.547 135 P HA 0.260 4.683 4.420 0.005 0.000 0.275 135 P C -1.616 175.688 177.300 0.006 0.000 1.228 135 P CA -0.092 63.012 63.100 0.006 0.000 0.786 135 P CB 1.042 32.745 31.700 0.005 0.000 0.927 136 D N 0.000 120.402 120.400 0.004 0.000 6.856 136 D HA 0.000 4.642 4.640 0.004 0.000 0.175 136 D CA 0.000 54.002 54.000 0.003 0.000 0.868 136 D CB 0.000 40.802 40.800 0.003 0.000 0.688 136 D HN 0.000 8.372 8.370 0.003 0.000 0.683