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 1i4v_1_B DATA FIRST_RESID 25 DATA SEQUENCE AFPSPAADYV EQRIDLNQLL IQHPSATYFV KASGDSMIDG GISDGDLLIV DATA SEQUENCE DSAITASHGD IVIAAVDGEF TVKKLQLRPT VQLIPMNSAY SPITISSEDT DATA SEQUENCE LDVFGVVIHV VKAMR 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 25 A HA 0.000 4.396 4.320 0.127 0.000 0.244 25 A C 0.000 177.770 177.584 0.310 0.000 1.274 25 A CA 0.000 52.140 52.037 0.172 0.000 0.836 25 A CB 0.000 19.067 19.000 0.112 0.000 0.831 26 F N 1.533 121.486 119.950 0.004 0.000 2.556 26 F HA 0.388 4.916 4.527 0.003 0.000 0.327 26 F C -1.307 174.494 175.800 0.001 0.000 1.059 26 F CA -2.270 55.732 58.000 0.003 0.000 0.953 26 F CB 1.735 40.737 39.000 0.004 0.000 1.227 26 F HN -0.347 8.140 8.300 0.312 0.000 0.478 27 P HA -0.115 4.281 4.420 -0.040 0.000 0.220 27 P C -1.231 176.090 177.300 0.036 0.000 1.148 27 P CA 1.280 64.350 63.100 -0.051 0.000 0.803 27 P CB 0.513 32.133 31.700 -0.133 0.000 0.782 28 S N -3.340 112.430 115.700 0.116 0.000 2.891 28 S HA 0.140 4.662 4.470 0.086 0.000 0.141 28 S C -2.655 172.041 174.600 0.160 0.000 0.993 28 S CA -0.964 57.302 58.200 0.110 0.000 1.051 28 S CB 0.670 63.907 63.200 0.061 0.000 1.657 28 S HN -0.608 7.789 8.310 0.195 0.031 0.482 29 P HA 0.103 4.595 4.420 0.121 0.000 0.267 29 P C -0.449 176.878 177.300 0.045 0.000 1.209 29 P CA 0.042 63.203 63.100 0.102 0.000 0.763 29 P CB 0.813 32.539 31.700 0.044 0.000 0.816 30 A N 2.602 125.435 122.820 0.021 0.000 2.167 30 A HA 0.062 4.387 4.320 0.007 0.000 0.208 30 A C -0.251 177.318 177.584 -0.025 0.000 1.198 30 A CA 0.464 52.501 52.037 -0.001 0.000 0.863 30 A CB 0.311 19.307 19.000 -0.006 0.000 0.904 30 A HN 0.332 8.494 8.150 0.019 0.000 0.484 31 A N -0.564 122.232 122.820 -0.041 0.000 2.566 31 A HA 0.188 4.510 4.320 0.003 0.000 0.297 31 A C -2.264 175.326 177.584 0.010 0.000 1.059 31 A CA -0.250 51.768 52.037 -0.032 0.000 0.691 31 A CB 1.419 20.327 19.000 -0.153 0.000 1.282 31 A HN -0.401 7.722 8.150 -0.045 0.000 0.401 32 D N 2.888 123.349 120.400 0.101 0.000 2.505 32 D HA 0.137 4.780 4.640 0.005 0.000 0.242 32 D C -1.409 175.026 176.300 0.225 0.000 1.136 32 D CA 0.164 54.215 54.000 0.085 0.000 0.954 32 D CB -0.381 40.437 40.800 0.031 0.000 1.002 32 D HN 0.072 8.522 8.370 0.133 0.000 0.512 33 Y N 3.786 124.045 120.300 -0.069 0.000 2.804 33 Y HA 0.155 4.679 4.550 -0.043 0.000 0.330 33 Y C -0.626 175.241 175.900 -0.055 0.000 1.092 33 Y CA -1.338 56.731 58.100 -0.051 0.000 1.315 33 Y CB -0.833 37.602 38.460 -0.042 0.000 1.188 33 Y HN 0.338 8.755 8.280 0.228 0.000 0.512 34 V N 2.539 122.438 119.914 -0.024 0.000 3.371 34 V HA 0.154 4.267 4.120 -0.011 0.000 0.246 34 V C -0.387 175.667 176.094 -0.067 0.000 1.303 34 V CA 0.323 62.602 62.300 -0.035 0.000 1.156 34 V CB 1.484 33.283 31.823 -0.039 0.000 0.929 34 V HN 0.144 8.293 8.190 -0.069 0.000 0.459 35 E N 0.076 120.210 120.200 -0.110 0.000 2.302 35 E HA 0.246 4.543 4.350 -0.089 0.000 0.263 35 E C -0.911 175.593 176.600 -0.162 0.000 0.897 35 E CA -0.191 56.144 56.400 -0.109 0.000 0.809 35 E CB 0.664 30.317 29.700 -0.078 0.000 1.270 35 E HN -0.053 8.227 8.360 -0.133 0.000 0.410 36 Q N 3.302 123.002 119.800 -0.167 0.000 2.500 36 Q HA 0.030 4.214 4.340 -0.261 0.000 0.173 36 Q C -0.088 175.839 176.000 -0.122 0.000 1.079 36 Q CA 0.099 55.786 55.803 -0.193 0.000 0.960 36 Q CB 0.940 29.568 28.738 -0.183 0.000 2.832 36 Q HN 0.086 8.276 8.270 -0.134 0.000 0.476 37 R N -1.301 119.137 120.500 -0.103 0.000 2.734 37 R HA 0.190 4.490 4.340 -0.065 0.000 0.271 37 R C -1.927 174.338 176.300 -0.058 0.000 1.021 37 R CA -0.433 55.624 56.100 -0.072 0.000 0.893 37 R CB 2.001 32.260 30.300 -0.068 0.000 1.244 37 R HN 0.052 8.256 8.270 -0.111 0.000 0.464 38 I N -0.326 120.215 120.570 -0.048 0.000 2.560 38 I HA 0.304 4.449 4.170 -0.041 0.000 0.283 38 I C -1.436 174.658 176.117 -0.038 0.000 1.115 38 I CA 0.106 61.381 61.300 -0.042 0.000 1.066 38 I CB 1.724 39.699 38.000 -0.042 0.000 1.221 38 I HN 0.243 8.425 8.210 -0.046 0.000 0.450 39 D N 9.094 129.473 120.400 -0.035 0.000 2.631 39 D HA 0.137 4.760 4.640 -0.029 0.000 0.227 39 D C 0.325 176.604 176.300 -0.035 0.000 1.146 39 D CA -1.263 52.719 54.000 -0.031 0.000 1.009 39 D CB -0.482 40.301 40.800 -0.027 0.000 1.057 39 D HN 0.284 8.633 8.370 -0.035 0.000 0.509 40 L N 1.237 122.436 121.223 -0.039 0.000 2.013 40 L HA -0.395 3.918 4.340 -0.046 0.000 0.212 40 L C 0.980 177.825 176.870 -0.042 0.000 1.073 40 L CA 3.423 58.236 54.840 -0.046 0.000 0.753 40 L CB -0.506 41.520 42.059 -0.055 0.000 0.890 40 L HN -0.370 7.794 8.230 -0.039 0.042 0.432 41 N N -3.636 115.044 118.700 -0.033 0.000 2.094 41 N HA -0.457 4.273 4.740 -0.016 0.000 0.191 41 N C 2.032 177.524 175.510 -0.030 0.000 1.023 41 N CA 2.829 55.868 53.050 -0.019 0.000 0.857 41 N CB -0.886 37.599 38.487 -0.003 0.000 1.013 41 N HN 0.275 8.636 8.380 -0.032 0.000 0.426 42 Q N -1.588 118.192 119.800 -0.034 0.000 2.398 42 Q HA -0.112 4.279 4.340 -0.066 -0.091 0.204 42 Q C 1.367 177.335 176.000 -0.053 0.000 0.932 42 Q CA 1.318 57.092 55.803 -0.048 0.000 0.916 42 Q CB 0.170 28.889 28.738 -0.032 0.000 1.024 42 Q HN -0.597 7.555 8.270 -0.029 0.101 0.504 43 L N -0.301 120.895 121.223 -0.046 0.000 1.948 43 L HA -0.296 4.017 4.340 -0.045 0.000 0.212 43 L C 1.264 178.102 176.870 -0.053 0.000 1.074 43 L CA 3.162 57.974 54.840 -0.047 0.000 0.753 43 L CB 0.364 42.397 42.059 -0.043 0.000 0.888 43 L HN 0.308 8.253 8.230 -0.041 0.260 0.432 44 L N -6.130 115.066 121.223 -0.045 0.000 2.270 44 L HA -0.015 4.292 4.340 -0.055 0.000 0.210 44 L C 0.475 177.333 176.870 -0.020 0.000 1.104 44 L CA 1.208 56.028 54.840 -0.033 0.000 0.804 44 L CB -0.279 41.775 42.059 -0.008 0.000 0.937 44 L HN -0.548 7.656 8.230 -0.042 0.000 0.450 45 I N -5.511 115.035 120.570 -0.040 0.000 4.120 45 I HA 0.048 4.180 4.170 -0.063 0.000 0.239 45 I C -0.512 175.476 176.117 -0.216 0.000 1.195 45 I CA -1.994 59.245 61.300 -0.102 0.000 1.348 45 I CB 1.604 39.570 38.000 -0.057 0.000 1.409 45 I HN -0.887 7.298 8.210 -0.043 0.000 0.474 46 Q N -3.171 116.370 119.800 -0.431 0.000 1.972 46 Q HA 0.112 4.534 4.340 -0.149 -0.172 0.196 46 Q C -1.363 174.475 176.000 -0.270 0.000 0.756 46 Q CA 0.055 55.665 55.803 -0.321 0.000 0.932 46 Q CB 0.647 29.226 28.738 -0.266 0.000 1.313 46 Q HN 0.284 8.184 8.270 -0.618 0.000 0.366 47 H N -0.567 118.529 119.070 0.044 0.000 2.797 47 H HA 0.319 4.892 4.556 0.028 0.000 0.372 47 H C -1.489 173.863 175.328 0.039 0.000 1.168 47 H CA -3.409 52.661 56.048 0.038 0.000 1.163 47 H CB 1.255 31.043 29.762 0.043 0.000 1.778 47 H HN -0.401 7.781 8.280 -0.162 0.000 0.551 48 P HA -0.041 4.426 4.420 0.079 0.000 0.216 48 P C -0.658 176.704 177.300 0.104 0.000 1.153 48 P CA 1.352 64.511 63.100 0.099 0.000 0.848 48 P CB 0.486 32.227 31.700 0.070 0.000 0.787 49 S N -2.622 113.151 115.700 0.122 0.000 2.908 49 S HA -0.041 4.515 4.470 0.142 0.000 0.140 49 S C -1.708 172.964 174.600 0.121 0.000 0.890 49 S CA 0.472 58.745 58.200 0.123 0.000 0.995 49 S CB -0.581 62.673 63.200 0.091 0.000 1.660 49 S HN -0.538 7.848 8.310 0.127 0.000 0.507 50 A N 2.771 125.686 122.820 0.158 0.000 2.709 50 A HA 0.390 4.751 4.320 0.068 0.000 0.241 50 A C -2.484 175.204 177.584 0.173 0.000 0.879 50 A CA -0.094 52.004 52.037 0.101 0.000 1.120 50 A CB 0.438 19.427 19.000 -0.018 0.000 1.226 50 A HN 0.131 8.411 8.150 0.216 0.000 0.468 51 T N -1.072 113.633 114.554 0.251 0.000 2.893 51 T HA 0.115 4.688 4.350 0.235 -0.082 0.293 51 T C -1.822 173.078 174.700 0.332 0.000 1.027 51 T CA -0.989 61.279 62.100 0.280 0.000 0.988 51 T CB 2.072 71.111 68.868 0.283 0.000 1.043 51 T HN -0.592 7.800 8.240 0.252 0.000 0.461 52 Y N 5.207 125.492 120.300 -0.025 0.000 2.509 52 Y HA 0.125 4.312 4.550 -0.606 0.000 0.341 52 Y C -2.252 173.534 175.900 -0.189 0.000 1.038 52 Y CA -0.336 57.585 58.100 -0.299 0.000 1.089 52 Y CB 4.446 42.765 38.460 -0.234 0.000 1.241 52 Y HN 0.960 9.295 8.280 0.282 0.114 0.468 53 F N -3.165 116.721 119.950 -0.107 0.000 2.643 53 F HA 0.388 4.988 4.527 -0.011 -0.079 0.314 53 F C -2.418 173.318 175.800 -0.107 0.000 1.096 53 F CA -2.539 55.420 58.000 -0.068 0.000 0.953 53 F CB 3.444 42.404 39.000 -0.065 0.000 1.345 53 F HN -0.203 7.033 8.300 -1.773 0.000 0.468 54 V N -0.434 119.592 119.914 0.185 0.000 2.924 54 V HA 0.189 4.359 4.120 0.082 0.000 0.300 54 V C -1.884 174.268 176.094 0.095 0.000 1.227 54 V CA -1.705 60.650 62.300 0.091 0.000 0.954 54 V CB 3.279 35.111 31.823 0.015 0.000 1.055 54 V HN 0.284 8.601 8.190 0.213 0.000 0.429 55 K N 6.432 126.876 120.400 0.074 0.000 2.368 55 K HA 0.014 4.362 4.320 0.048 0.000 0.282 55 K C -0.599 176.024 176.600 0.038 0.000 1.035 55 K CA -0.055 56.261 56.287 0.049 0.000 0.973 55 K CB 0.358 32.879 32.500 0.035 0.000 0.957 55 K HN 0.248 8.540 8.250 0.071 0.000 0.474 56 A N 5.930 128.771 122.820 0.035 0.000 2.391 56 A HA 0.105 4.445 4.320 0.034 0.000 0.316 56 A C -2.025 175.574 177.584 0.025 0.000 1.381 56 A CA -0.235 51.821 52.037 0.032 0.000 0.998 56 A CB 0.368 19.388 19.000 0.034 0.000 1.147 56 A HN 0.019 8.190 8.150 0.034 0.000 0.545 57 S N 3.126 118.840 115.700 0.023 0.000 2.399 57 S HA 0.214 4.695 4.470 0.017 0.000 0.198 57 S C -0.929 173.682 174.600 0.019 0.000 1.294 57 S CA -0.714 57.497 58.200 0.019 0.000 1.237 57 S CB -0.457 62.753 63.200 0.016 0.000 1.286 57 S HN 0.114 8.439 8.310 0.025 0.000 0.404 58 G N 1.991 110.803 108.800 0.021 0.000 2.637 58 G HA2 0.069 4.040 3.960 0.018 0.000 0.112 58 G HA3 0.069 4.042 3.960 0.021 0.000 0.112 58 G C -2.883 172.031 174.900 0.023 0.000 1.181 58 G CA 0.798 45.910 45.100 0.020 0.000 1.150 58 G HN -0.105 8.199 8.290 0.022 0.000 0.561 59 D N -3.679 116.736 120.400 0.025 0.000 4.082 59 D HA 0.095 4.795 4.640 0.030 -0.042 0.255 59 D C -0.878 175.440 176.300 0.030 0.000 1.427 59 D CA -0.082 53.934 54.000 0.028 0.000 0.804 59 D CB -0.127 40.689 40.800 0.025 0.000 1.364 59 D HN -0.149 8.235 8.370 0.024 0.000 0.809 60 S N -3.810 111.909 115.700 0.032 0.000 2.549 60 S HA 0.123 4.611 4.470 0.030 0.000 0.225 60 S C -0.438 174.186 174.600 0.039 0.000 1.039 60 S CA -0.153 58.066 58.200 0.032 0.000 0.942 60 S CB 1.739 64.958 63.200 0.030 0.000 0.881 60 S HN -0.007 8.323 8.310 0.033 0.000 0.503 61 M N 1.024 120.650 119.600 0.043 0.000 3.017 61 M HA 0.454 5.151 4.480 0.050 -0.186 0.423 61 M C -0.188 176.141 176.300 0.048 0.000 1.395 61 M CA -0.960 54.369 55.300 0.049 0.000 0.816 61 M CB 0.635 33.267 32.600 0.054 0.000 1.440 61 M HN -0.328 7.992 8.290 0.040 -0.006 0.506 62 I N 2.019 122.615 120.570 0.044 0.000 2.399 62 I HA -0.572 3.754 4.170 0.041 -0.131 0.254 62 I C 0.541 176.685 176.117 0.045 0.000 1.146 62 I CA 3.960 65.285 61.300 0.042 0.000 1.412 62 I CB -0.263 37.761 38.000 0.040 0.000 1.076 62 I HN 0.327 9.056 8.210 0.043 -0.493 0.432 63 D N -3.203 117.226 120.400 0.048 0.000 2.203 63 D HA -0.354 4.314 4.640 0.046 0.000 0.199 63 D C 1.046 177.375 176.300 0.049 0.000 0.997 63 D CA 2.180 56.210 54.000 0.049 0.000 0.863 63 D CB -1.241 39.592 40.800 0.054 0.000 0.928 63 D HN -0.164 8.197 8.370 0.050 0.038 0.458 64 G N -3.305 105.526 108.800 0.051 0.000 2.453 64 G HA2 -0.002 3.990 3.960 0.053 0.000 0.215 64 G HA3 -0.002 3.991 3.960 0.055 0.000 0.215 64 G C 0.322 175.253 174.900 0.053 0.000 1.147 64 G CA 0.274 45.406 45.100 0.053 0.000 0.802 64 G HN -0.002 8.171 8.290 0.052 0.148 0.535 65 G N -1.239 107.590 108.800 0.049 0.000 2.672 65 G HA2 -0.118 3.888 3.960 0.043 0.000 0.197 65 G HA3 -0.118 3.874 3.960 0.052 0.000 0.197 65 G C -0.990 173.936 174.900 0.043 0.000 0.995 65 G CA -0.411 44.717 45.100 0.047 0.000 0.754 65 G HN -0.574 7.634 8.290 0.048 0.111 0.505 66 I N -0.703 119.893 120.570 0.044 0.000 2.460 66 I HA 0.105 4.770 4.170 0.039 -0.472 0.297 66 I C -0.360 175.778 176.117 0.035 0.000 1.139 66 I CA -0.561 60.763 61.300 0.040 0.000 1.340 66 I CB -1.267 36.759 38.000 0.042 0.000 1.444 66 I HN -0.749 7.490 8.210 0.047 0.000 0.557 67 S N 6.543 122.262 115.700 0.030 0.000 2.222 67 S HA 0.115 4.602 4.470 0.028 0.000 0.173 67 S C -0.690 173.923 174.600 0.023 0.000 1.466 67 S CA -1.383 56.834 58.200 0.027 0.000 1.184 67 S CB 0.540 63.756 63.200 0.026 0.000 1.168 67 S HN 0.680 9.380 8.310 0.030 -0.373 0.475 68 D N 1.629 122.042 120.400 0.022 0.000 2.740 68 D HA -0.332 4.467 4.640 0.018 -0.148 0.231 68 D C -0.566 175.743 176.300 0.016 0.000 1.194 68 D CA 1.167 55.178 54.000 0.018 0.000 0.673 68 D CB -1.281 39.529 40.800 0.017 0.000 0.995 68 D HN 0.064 8.449 8.370 0.025 0.000 0.411 69 G N -1.000 107.810 108.800 0.016 0.000 3.268 69 G HA2 -0.144 3.823 3.960 0.011 0.000 0.233 69 G HA3 -0.144 3.824 3.960 0.012 0.000 0.233 69 G C -2.410 172.498 174.900 0.014 0.000 3.485 69 G CA 0.119 45.227 45.100 0.013 0.000 0.718 69 G HN -0.412 7.890 8.290 0.019 0.000 0.371 70 D N -2.884 117.526 120.400 0.016 0.000 2.879 70 D HA 0.152 4.800 4.640 0.013 0.000 0.346 70 D C -3.239 173.074 176.300 0.022 0.000 1.390 70 D CA -0.481 53.530 54.000 0.019 0.000 0.838 70 D CB 1.641 42.456 40.800 0.025 0.000 1.416 70 D HN -0.775 7.605 8.370 0.017 0.000 0.493 71 L N -0.263 120.976 121.223 0.026 0.000 2.406 71 L HA 0.379 4.741 4.340 0.037 0.000 0.270 71 L C -2.287 174.618 176.870 0.058 0.000 0.982 71 L CA -0.732 54.128 54.840 0.033 0.000 0.843 71 L CB 2.241 44.304 42.059 0.006 0.000 1.225 71 L HN -0.075 8.171 8.230 0.027 0.000 0.412 72 L N 6.931 128.200 121.223 0.076 0.000 2.397 72 L HA 0.208 4.598 4.340 0.083 0.000 0.271 72 L C -1.802 175.146 176.870 0.129 0.000 1.148 72 L CA -0.044 54.850 54.840 0.091 0.000 0.825 72 L CB 1.805 43.912 42.059 0.079 0.000 1.117 72 L HN 0.079 8.353 8.230 0.074 0.000 0.456 73 I N 5.292 125.935 120.570 0.122 0.000 2.521 73 I HA 0.221 4.528 4.170 0.228 0.000 0.277 73 I C -2.238 173.904 176.117 0.042 0.000 1.054 73 I CA -1.971 59.419 61.300 0.150 0.000 1.117 73 I CB 0.460 38.568 38.000 0.180 0.000 1.217 73 I HN 0.105 8.376 8.210 0.102 0.000 0.469 74 V N 8.023 127.981 119.914 0.073 0.000 2.713 74 V HA 0.458 4.735 4.120 -0.098 -0.215 0.307 74 V C -2.082 174.047 176.094 0.058 0.000 1.052 74 V CA -3.532 58.774 62.300 0.011 0.000 0.967 74 V CB 4.070 35.931 31.823 0.063 0.000 1.019 74 V HN 0.875 9.062 8.190 0.138 0.085 0.459 75 D N 7.647 128.056 120.400 0.015 0.000 2.473 75 D HA 0.332 5.063 4.640 0.151 0.000 0.226 75 D C -1.531 174.788 176.300 0.033 0.000 1.089 75 D CA -1.000 53.050 54.000 0.082 0.000 0.883 75 D CB 0.307 41.163 40.800 0.093 0.000 1.029 75 D HN -0.328 8.016 8.370 -0.043 0.000 0.517 76 S N 2.104 117.824 115.700 0.034 0.000 2.416 76 S HA -0.019 4.564 4.470 -0.169 -0.215 0.302 76 S C -1.014 173.435 174.600 -0.252 0.000 1.120 76 S CA 0.068 58.177 58.200 -0.151 0.000 1.067 76 S CB -0.255 62.843 63.200 -0.170 0.000 1.057 76 S HN 0.149 8.628 8.310 0.127 -0.093 0.518 77 A N 5.935 128.583 122.820 -0.286 0.000 1.595 77 A HA 0.147 4.283 4.320 -0.306 0.000 0.199 77 A C -1.478 175.963 177.584 -0.238 0.000 1.987 77 A CA 0.366 52.243 52.037 -0.267 0.000 1.632 77 A CB 0.693 19.565 19.000 -0.214 0.000 1.535 77 A HN -0.185 7.807 8.150 -0.263 0.000 0.299 78 I N -0.356 120.104 120.570 -0.183 0.000 2.918 78 I HA 0.257 4.341 4.170 -0.143 0.000 0.316 78 I C -1.562 174.478 176.117 -0.129 0.000 1.001 78 I CA -1.549 59.667 61.300 -0.141 0.000 1.142 78 I CB 1.749 39.689 38.000 -0.101 0.000 1.356 78 I HN -0.176 7.939 8.210 -0.157 0.000 0.524 79 T N 3.523 118.014 114.554 -0.105 0.000 2.753 79 T HA 0.094 4.388 4.350 -0.093 0.000 0.297 79 T C -0.571 174.081 174.700 -0.080 0.000 0.981 79 T CA -0.363 61.681 62.100 -0.093 0.000 0.956 79 T CB 0.186 68.999 68.868 -0.093 0.000 0.936 79 T HN -0.133 8.048 8.240 -0.097 0.000 0.463 80 A N 8.705 131.486 122.820 -0.064 0.000 2.291 80 A HA -0.087 4.207 4.320 -0.043 0.000 0.268 80 A C -1.064 176.458 177.584 -0.104 0.000 1.579 80 A CA 0.606 52.610 52.037 -0.056 0.000 0.854 80 A CB 0.544 19.531 19.000 -0.023 0.000 1.370 80 A HN 0.195 8.314 8.150 -0.051 0.000 0.576 81 S N -2.746 112.894 115.700 -0.101 0.000 2.556 81 S HA 0.212 4.485 4.470 -0.328 0.000 0.271 81 S C -1.368 173.160 174.600 -0.121 0.000 1.135 81 S CA -0.995 57.095 58.200 -0.184 0.000 0.858 81 S CB 1.698 64.841 63.200 -0.095 0.000 1.114 81 S HN -0.038 8.242 8.310 -0.051 0.000 0.468 82 H N 1.143 120.220 119.070 0.012 0.000 3.016 82 H HA -0.103 4.625 4.556 0.016 -0.162 0.345 82 H C 1.665 177.003 175.328 0.016 0.000 1.066 82 H CA 0.585 56.641 56.048 0.014 0.000 1.390 82 H CB 0.263 30.031 29.762 0.011 0.000 1.344 82 H HN 0.121 8.021 8.280 -0.634 0.000 0.605 83 G N 4.539 113.432 108.800 0.156 0.000 2.204 83 G HA2 -0.338 3.667 3.960 0.075 0.000 0.244 83 G HA3 -0.338 3.671 3.960 0.081 0.000 0.244 83 G C -1.763 173.176 174.900 0.066 0.000 1.062 83 G CA 0.197 45.350 45.100 0.088 0.000 0.798 83 G HN 0.095 8.488 8.290 0.172 0.000 0.496 84 D N -2.409 118.032 120.400 0.069 0.000 2.753 84 D HA 0.126 4.794 4.640 0.047 0.000 0.224 84 D C -1.440 174.893 176.300 0.055 0.000 1.213 84 D CA -0.827 53.204 54.000 0.052 0.000 0.833 84 D CB 3.778 44.600 40.800 0.038 0.000 1.607 84 D HN -0.655 7.767 8.370 0.087 0.000 0.463 85 I N 2.661 123.261 120.570 0.050 0.000 2.455 85 I HA -0.128 4.075 4.170 0.056 0.000 0.303 85 I C -2.276 173.870 176.117 0.050 0.000 1.180 85 I CA 0.723 62.054 61.300 0.052 0.000 1.469 85 I CB -0.900 37.130 38.000 0.049 0.000 1.480 85 I HN 0.192 8.430 8.210 0.047 0.000 0.669 86 V N 2.161 122.110 119.914 0.059 0.000 3.126 86 V HA 0.443 4.592 4.120 0.049 0.000 0.314 86 V C -2.189 173.958 176.094 0.088 0.000 1.138 86 V CA -4.092 58.245 62.300 0.062 0.000 1.034 86 V CB 3.532 35.389 31.823 0.056 0.000 1.075 86 V HN -0.308 7.907 8.190 0.066 0.015 0.442 87 I N 1.415 122.053 120.570 0.113 0.000 2.325 87 I HA 0.198 4.531 4.170 0.142 -0.079 0.291 87 I C -1.334 174.897 176.117 0.189 0.000 1.019 87 I CA -1.706 59.692 61.300 0.164 0.000 1.302 87 I CB 1.993 40.112 38.000 0.199 0.000 1.401 87 I HN 0.230 8.503 8.210 0.105 0.000 0.485 88 A N 8.251 131.158 122.820 0.146 0.000 2.302 88 A HA 0.786 5.172 4.320 0.109 0.000 0.285 88 A C -2.454 175.142 177.584 0.019 0.000 1.105 88 A CA -1.702 50.391 52.037 0.093 0.000 0.816 88 A CB 1.944 20.976 19.000 0.053 0.000 1.067 88 A HN 0.588 8.712 8.150 0.128 0.102 0.489 89 A N 0.037 122.822 122.820 -0.058 0.000 2.381 89 A HA 0.752 4.838 4.320 -0.651 -0.157 0.299 89 A C -2.175 175.259 177.584 -0.251 0.000 1.049 89 A CA -1.031 50.797 52.037 -0.349 0.000 0.715 89 A CB 3.354 22.196 19.000 -0.263 0.000 1.222 89 A HN 0.353 8.407 8.150 0.009 0.101 0.428 90 V N 3.495 123.217 119.914 -0.320 0.000 2.752 90 V HA 0.273 4.383 4.120 -0.142 -0.075 0.302 90 V C -1.325 174.647 176.094 -0.204 0.000 1.133 90 V CA -0.885 61.301 62.300 -0.190 0.000 0.919 90 V CB 2.436 34.185 31.823 -0.124 0.000 1.026 90 V HN 0.248 8.242 8.190 -0.461 -0.081 0.429 91 D N 7.504 127.812 120.400 -0.152 0.000 2.955 91 D HA -0.275 4.309 4.640 -0.094 0.000 0.226 91 D C 0.093 176.293 176.300 -0.167 0.000 1.178 91 D CA 1.303 55.228 54.000 -0.126 0.000 0.808 91 D CB -0.541 40.202 40.800 -0.096 0.000 1.099 91 D HN 0.602 8.899 8.370 -0.122 0.000 0.421 92 G N -7.605 101.029 108.800 -0.277 0.000 2.167 92 G HA2 -0.467 3.260 3.960 -0.389 0.000 0.194 92 G HA3 -0.467 3.389 3.960 -0.174 0.000 0.194 92 G C -1.518 173.105 174.900 -0.461 0.000 1.027 92 G CA 0.085 44.989 45.100 -0.327 0.000 0.717 92 G HN 0.070 8.119 8.290 -0.322 0.048 0.501 93 E N -1.409 118.400 120.200 -0.650 0.000 2.232 93 E HA 0.184 4.364 4.350 -0.283 0.000 0.264 93 E C -1.744 174.299 176.600 -0.928 0.000 0.973 93 E CA -1.292 54.798 56.400 -0.517 0.000 0.849 93 E CB 3.529 33.055 29.700 -0.290 0.000 1.198 93 E HN -0.197 7.767 8.360 -0.639 0.012 0.407 94 F N -0.840 119.073 119.950 -0.062 0.000 2.722 94 F HA 0.733 5.472 4.527 -0.062 -0.249 0.336 94 F C -0.501 175.289 175.800 -0.017 0.000 1.216 94 F CA -0.922 57.045 58.000 -0.056 0.000 1.065 94 F CB 3.392 42.346 39.000 -0.077 0.000 1.325 94 F HN 0.120 8.403 8.300 -0.028 0.000 0.524 95 T N 2.050 116.712 114.554 0.181 0.000 3.295 95 T HA 0.270 4.690 4.350 0.116 0.000 0.331 95 T C -1.617 173.146 174.700 0.106 0.000 1.142 95 T CA -0.732 61.437 62.100 0.115 0.000 1.078 95 T CB 2.522 71.429 68.868 0.066 0.000 1.150 95 T HN 0.209 8.560 8.240 0.185 0.000 0.465 96 V N 6.176 126.147 119.914 0.094 0.000 2.470 96 V HA 0.067 4.358 4.120 0.091 -0.117 0.276 96 V C -0.881 175.255 176.094 0.070 0.000 1.040 96 V CA 0.598 62.947 62.300 0.083 0.000 1.008 96 V CB -0.051 31.815 31.823 0.072 0.000 0.990 96 V HN 0.537 8.781 8.190 0.090 0.000 0.477 97 K N 5.738 126.180 120.400 0.069 0.000 2.636 97 K HA 0.146 4.501 4.320 0.059 0.000 0.268 97 K C -1.925 174.714 176.600 0.066 0.000 0.958 97 K CA -0.357 55.968 56.287 0.062 0.000 0.875 97 K CB 4.737 37.270 32.500 0.056 0.000 1.382 97 K HN 0.601 8.897 8.250 0.075 0.000 0.405 98 K N 4.406 124.843 120.400 0.062 0.000 2.278 98 K HA -0.050 4.560 4.320 0.077 -0.244 0.289 98 K C -0.356 176.282 176.600 0.065 0.000 1.080 98 K CA 0.343 56.670 56.287 0.068 0.000 0.934 98 K CB -0.656 31.878 32.500 0.058 0.000 1.093 98 K HN 0.105 8.390 8.250 0.058 0.000 0.459 99 L N -0.896 120.376 121.223 0.082 0.000 2.341 99 L HA 0.457 4.807 4.340 0.018 0.000 0.267 99 L C -1.831 175.044 176.870 0.009 0.000 1.009 99 L CA -1.985 52.880 54.840 0.042 0.000 0.819 99 L CB 2.949 45.031 42.059 0.039 0.000 1.323 99 L HN -0.541 7.757 8.230 0.112 0.000 0.425 100 Q N -1.572 118.141 119.800 -0.145 0.000 2.316 100 Q HA 0.424 4.350 4.340 -0.691 0.000 0.264 100 Q C -0.556 175.068 176.000 -0.626 0.000 0.987 100 Q CA -0.821 54.709 55.803 -0.455 0.000 0.852 100 Q CB 2.232 30.852 28.738 -0.197 0.000 1.287 100 Q HN -0.168 8.041 8.270 -0.103 0.000 0.448 101 L N 2.406 122.879 121.223 -1.249 0.000 2.878 101 L HA 0.407 4.744 4.340 -0.275 -0.163 0.253 101 L C 0.768 177.495 176.870 -0.238 0.000 1.135 101 L CA 0.002 54.555 54.840 -0.478 0.000 0.943 101 L CB 0.715 42.665 42.059 -0.181 0.000 1.307 101 L HN 0.517 6.890 8.230 -3.095 0.000 0.545 102 R N -0.553 119.807 120.500 -0.234 0.000 2.055 102 R HA -0.158 4.222 4.340 0.067 0.000 0.228 102 R C 0.186 176.472 176.300 -0.024 0.000 1.143 102 R CA 2.879 58.992 56.100 0.021 0.000 0.945 102 R CB -1.948 28.445 30.300 0.154 0.000 0.841 102 R HN -0.562 7.337 8.270 -0.618 0.000 0.429 103 P HA -0.069 4.342 4.420 -0.015 0.000 0.213 103 P C -0.506 176.767 177.300 -0.045 0.000 1.170 103 P CA 1.463 64.543 63.100 -0.034 0.000 0.893 103 P CB 0.268 31.947 31.700 -0.036 0.000 0.784 104 T N -4.089 110.421 114.554 -0.073 0.000 2.821 104 T HA 0.024 4.346 4.350 -0.047 0.000 0.306 104 T C -2.190 172.457 174.700 -0.088 0.000 1.313 104 T CA -1.337 60.726 62.100 -0.062 0.000 1.012 104 T CB 2.342 71.182 68.868 -0.046 0.000 1.298 104 T HN -0.610 7.567 8.240 -0.105 0.000 0.502 105 V N 3.848 123.722 119.914 -0.066 0.000 2.370 105 V HA -0.060 4.004 4.120 -0.093 0.000 0.257 105 V C -2.366 173.692 176.094 -0.059 0.000 1.064 105 V CA 0.145 62.404 62.300 -0.068 0.000 0.975 105 V CB -0.517 31.280 31.823 -0.044 0.000 1.067 105 V HN 0.430 8.591 8.190 -0.048 0.000 0.485 106 Q N 9.045 128.802 119.800 -0.072 0.000 2.315 106 Q HA 0.568 5.034 4.340 -0.036 -0.148 0.273 106 Q C -2.800 173.178 176.000 -0.038 0.000 1.053 106 Q CA -1.386 54.389 55.803 -0.047 0.000 0.817 106 Q CB 4.965 33.676 28.738 -0.044 0.000 1.326 106 Q HN 0.134 8.342 8.270 -0.104 0.000 0.423 107 L N 3.633 124.845 121.223 -0.019 0.000 2.333 107 L HA 0.542 4.883 4.340 0.001 0.000 0.269 107 L C -2.605 174.270 176.870 0.009 0.000 1.010 107 L CA -1.316 53.523 54.840 -0.003 0.000 0.818 107 L CB 4.235 46.293 42.059 -0.002 0.000 1.306 107 L HN 0.879 9.098 8.230 -0.019 0.000 0.430 108 I N 2.053 122.637 120.570 0.024 0.000 2.517 108 I HA 0.441 4.631 4.170 0.033 0.000 0.280 108 I C -2.888 173.259 176.117 0.051 0.000 1.061 108 I CA -4.338 56.985 61.300 0.039 0.000 1.091 108 I CB 2.056 40.085 38.000 0.048 0.000 1.205 108 I HN 0.224 8.451 8.210 0.028 0.000 0.459 109 P HA 0.102 4.551 4.420 0.049 0.000 0.268 109 P C -0.334 177.016 177.300 0.084 0.000 1.205 109 P CA -0.273 62.859 63.100 0.053 0.000 0.771 109 P CB 0.789 32.509 31.700 0.032 0.000 0.858 110 M N -1.022 118.626 119.600 0.079 0.000 2.296 110 M HA 0.059 4.613 4.480 0.123 0.000 0.291 110 M C 0.811 177.161 176.300 0.083 0.000 1.013 110 M CA 0.726 56.081 55.300 0.091 0.000 1.089 110 M CB 0.611 33.251 32.600 0.067 0.000 1.677 110 M HN 0.183 8.512 8.290 0.065 0.000 0.584 111 N N 2.170 120.911 118.700 0.069 0.000 2.091 111 N HA -0.334 4.491 4.740 0.054 -0.053 0.193 111 N C -0.106 175.446 175.510 0.071 0.000 1.021 111 N CA 3.159 56.245 53.050 0.060 0.000 0.862 111 N CB 0.269 38.786 38.487 0.050 0.000 1.018 111 N HN 0.285 8.703 8.380 0.064 0.000 0.429 112 S N -5.767 109.988 115.700 0.092 0.000 1.773 112 S HA -0.104 4.448 4.470 0.137 0.000 0.203 112 S C -0.749 173.942 174.600 0.152 0.000 0.762 112 S CA 0.699 58.970 58.200 0.119 0.000 1.503 112 S CB 0.202 63.446 63.200 0.075 0.000 0.926 112 S HN -0.349 8.006 8.310 0.090 0.009 0.380 113 A N 2.826 125.688 122.820 0.071 0.000 3.168 113 A HA 0.128 4.389 4.320 -0.099 0.000 0.260 113 A C -1.283 176.262 177.584 -0.065 0.000 1.598 113 A CA -1.000 51.015 52.037 -0.038 0.000 1.285 113 A CB -1.910 17.064 19.000 -0.044 0.000 1.149 113 A HN -0.066 8.119 8.150 0.058 0.000 0.630 114 Y N -2.639 117.666 120.300 0.008 0.000 2.650 114 Y HA -0.028 4.804 4.550 0.009 -0.277 0.331 114 Y C -0.140 175.763 175.900 0.005 0.000 1.165 114 Y CA -0.401 57.703 58.100 0.008 0.000 1.473 114 Y CB 0.556 39.022 38.460 0.008 0.000 1.224 114 Y HN -0.682 7.754 8.280 0.359 0.060 0.533 115 S N 5.117 120.801 115.700 -0.026 0.000 2.277 115 S HA 0.074 4.506 4.470 -0.062 0.000 0.230 115 S C -2.750 171.844 174.600 -0.009 0.000 0.893 115 S CA -1.305 56.849 58.200 -0.075 0.000 1.044 115 S CB 1.420 64.518 63.200 -0.169 0.000 1.252 115 S HN 0.015 8.355 8.310 0.050 0.000 0.393 116 P HA -0.009 4.613 4.420 0.018 -0.191 0.261 116 P C -1.353 175.945 177.300 -0.004 0.000 1.203 116 P CA -0.089 63.021 63.100 0.016 0.000 0.767 116 P CB -0.125 31.591 31.700 0.026 0.000 0.785 117 I N 4.888 125.451 120.570 -0.010 0.000 2.828 117 I HA 0.342 4.501 4.170 -0.017 0.000 0.302 117 I C -1.757 174.348 176.117 -0.019 0.000 1.101 117 I CA -2.014 59.275 61.300 -0.018 0.000 1.031 117 I CB 4.212 42.198 38.000 -0.023 0.000 1.231 117 I HN 0.667 8.873 8.210 -0.007 0.000 0.427 118 T N 5.097 119.638 114.554 -0.021 0.000 2.868 118 T HA 0.167 4.706 4.350 -0.028 -0.206 0.292 118 T C -0.494 174.191 174.700 -0.025 0.000 1.028 118 T CA 0.273 62.358 62.100 -0.025 0.000 1.059 118 T CB 0.703 69.557 68.868 -0.023 0.000 0.991 118 T HN 0.166 8.394 8.240 -0.020 0.000 0.531 119 I N 6.181 126.734 120.570 -0.027 0.000 3.325 119 I HA 0.054 4.209 4.170 -0.026 0.000 0.237 119 I C 0.574 176.676 176.117 -0.026 0.000 1.068 119 I CA 1.169 62.453 61.300 -0.027 0.000 1.511 119 I CB 0.954 38.937 38.000 -0.029 0.000 1.409 119 I HN -0.024 8.168 8.210 -0.030 0.000 0.464 120 S N -3.676 112.009 115.700 -0.026 0.000 2.998 120 S HA 0.274 4.731 4.470 -0.023 0.000 0.323 120 S C -1.234 173.353 174.600 -0.022 0.000 1.141 120 S CA -1.010 57.175 58.200 -0.024 0.000 0.873 120 S CB 1.730 64.915 63.200 -0.025 0.000 1.315 120 S HN -0.654 7.639 8.310 -0.027 0.000 0.637 121 S N 2.207 117.896 115.700 -0.019 0.000 3.548 121 S HA 0.058 4.518 4.470 -0.017 0.000 0.195 121 S C -0.944 173.647 174.600 -0.015 0.000 1.432 121 S CA -0.648 57.542 58.200 -0.016 0.000 1.087 121 S CB -0.616 62.575 63.200 -0.014 0.000 1.337 121 S HN 0.228 8.633 8.310 -0.019 -0.106 0.505 122 E N -1.304 118.886 120.200 -0.016 0.000 2.360 122 E HA -0.355 3.988 4.350 -0.012 0.000 0.238 122 E C -1.049 175.545 176.600 -0.010 0.000 1.186 122 E CA 0.943 57.336 56.400 -0.012 0.000 0.719 122 E CB -0.469 29.225 29.700 -0.009 0.000 1.236 122 E HN -0.164 8.130 8.360 -0.020 0.054 0.386 123 D N -2.346 118.046 120.400 -0.014 0.000 2.128 123 D HA -0.102 4.531 4.640 -0.012 0.000 0.213 123 D C 0.414 176.706 176.300 -0.013 0.000 0.983 123 D CA 1.667 55.658 54.000 -0.014 0.000 0.889 123 D CB 0.555 41.343 40.800 -0.020 0.000 1.018 123 D HN -0.112 8.241 8.370 -0.017 0.007 0.448 124 T N 0.240 114.783 114.554 -0.018 0.000 3.201 124 T HA 0.119 4.465 4.350 -0.007 0.000 0.338 124 T C -2.125 172.563 174.700 -0.020 0.000 1.095 124 T CA -0.263 61.827 62.100 -0.017 0.000 1.426 124 T CB 0.146 68.998 68.868 -0.026 0.000 0.956 124 T HN -0.193 8.033 8.240 -0.023 0.000 0.551 125 L N 4.733 125.954 121.223 -0.003 0.000 2.353 125 L HA 0.334 4.663 4.340 -0.017 0.000 0.270 125 L C -1.709 175.187 176.870 0.042 0.000 1.003 125 L CA -0.701 54.141 54.840 0.004 0.000 0.862 125 L CB 0.670 42.730 42.059 0.001 0.000 1.221 125 L HN 0.006 8.240 8.230 0.006 0.000 0.430 126 D N 4.906 125.332 120.400 0.043 0.000 2.753 126 D HA 0.220 4.918 4.640 0.096 0.000 0.224 126 D C -1.622 174.733 176.300 0.092 0.000 1.213 126 D CA -1.283 52.760 54.000 0.072 0.000 0.833 126 D CB 4.034 44.865 40.800 0.052 0.000 1.607 126 D HN -0.163 8.218 8.370 0.018 0.000 0.463 127 V N 2.010 121.979 119.914 0.091 0.000 2.924 127 V HA -0.015 4.394 4.120 0.152 -0.198 0.305 127 V C -0.196 176.005 176.094 0.178 0.000 1.073 127 V CA 1.101 63.476 62.300 0.125 0.000 1.098 127 V CB 0.707 32.572 31.823 0.070 0.000 1.000 127 V HN 0.407 8.637 8.190 0.066 0.000 0.484 128 F N 3.994 123.974 119.950 0.049 0.000 2.437 128 F HA 0.195 4.728 4.527 0.010 0.000 0.288 128 F C -0.580 175.198 175.800 -0.036 0.000 1.085 128 F CA 1.439 59.455 58.000 0.028 0.000 1.430 128 F CB 2.653 41.737 39.000 0.141 0.000 1.120 128 F HN 0.109 8.626 8.300 0.360 0.000 0.556 129 G N -4.952 103.889 108.800 0.069 0.000 3.135 129 G HA2 0.295 4.273 3.960 -0.141 0.000 0.159 129 G HA3 0.295 4.254 3.960 0.012 0.007 0.159 129 G C -2.362 172.522 174.900 -0.026 0.000 1.244 129 G CA -0.735 44.343 45.100 -0.035 0.000 0.965 129 G HN -0.745 7.655 8.290 0.182 0.000 0.599 130 V N -2.122 117.780 119.914 -0.021 0.000 3.486 130 V HA 0.328 4.441 4.120 -0.012 0.000 0.335 130 V C -1.919 174.167 176.094 -0.015 0.000 1.506 130 V CA -0.145 62.145 62.300 -0.017 0.000 1.206 130 V CB 0.705 32.513 31.823 -0.025 0.000 1.049 130 V HN -0.162 8.016 8.190 -0.019 0.000 0.502 131 V N -1.574 118.314 119.914 -0.044 0.000 3.314 131 V HA 0.178 4.272 4.120 -0.043 0.000 0.285 131 V C -2.786 173.207 176.094 -0.169 0.000 1.630 131 V CA -1.031 61.204 62.300 -0.108 0.000 1.054 131 V CB 3.112 34.828 31.823 -0.179 0.000 1.191 131 V HN -0.645 7.524 8.190 -0.034 0.000 0.472 132 I N 2.396 122.851 120.570 -0.192 0.000 2.700 132 I HA 0.148 4.389 4.170 -0.122 -0.143 0.272 132 I C -1.780 174.321 176.117 -0.026 0.000 1.293 132 I CA 0.028 61.263 61.300 -0.108 0.000 0.989 132 I CB 0.975 38.975 38.000 -0.001 0.000 1.301 132 I HN 0.250 8.373 8.210 -0.144 0.000 0.525 133 H N 6.100 125.208 119.070 0.063 0.000 2.899 133 H HA 0.037 4.617 4.556 0.039 0.000 0.303 133 H C -0.397 174.958 175.328 0.044 0.000 1.042 133 H CA -0.827 55.249 56.048 0.046 0.000 1.479 133 H CB 0.498 30.284 29.762 0.041 0.000 1.493 133 H HN 0.679 8.626 8.280 -0.439 0.069 0.534 134 V N 1.502 121.511 119.914 0.157 0.000 2.432 134 V HA 0.090 4.263 4.120 0.089 0.000 0.271 134 V C -1.136 175.002 176.094 0.072 0.000 1.046 134 V CA -1.009 61.348 62.300 0.095 0.000 0.945 134 V CB -0.081 31.785 31.823 0.072 0.000 0.992 134 V HN 0.310 8.596 8.190 0.159 0.000 0.471 135 V N 9.275 129.224 119.914 0.058 0.000 2.304 135 V HA 0.068 4.205 4.120 0.028 0.000 0.262 135 V C -0.908 175.200 176.094 0.022 0.000 1.061 135 V CA -0.716 61.604 62.300 0.033 0.000 0.872 135 V CB -0.189 31.649 31.823 0.025 0.000 1.077 135 V HN 0.198 8.426 8.190 0.062 0.000 0.480 136 K N 8.727 129.138 120.400 0.018 0.000 2.292 136 K HA 0.045 4.375 4.320 0.016 0.000 0.290 136 K C -0.792 175.812 176.600 0.006 0.000 1.083 136 K CA -0.662 55.633 56.287 0.013 0.000 0.918 136 K CB 0.328 32.836 32.500 0.014 0.000 1.089 136 K HN 0.191 8.452 8.250 0.019 0.000 0.473 137 A N 5.946 128.768 122.820 0.004 0.000 2.500 137 A HA -0.050 4.268 4.320 -0.005 0.000 0.285 137 A C -0.435 177.148 177.584 -0.001 0.000 1.183 137 A CA 0.663 52.699 52.037 -0.002 0.000 0.851 137 A CB 0.156 19.154 19.000 -0.003 0.000 1.091 137 A HN 0.432 8.586 8.150 0.006 0.000 0.521 138 M N 3.837 123.436 119.600 -0.002 0.000 2.044 138 M HA 0.216 4.696 4.480 -0.000 0.000 0.333 138 M C -0.816 175.481 176.300 -0.003 0.000 1.004 138 M CA -0.211 55.088 55.300 -0.002 0.000 0.954 138 M CB 1.010 33.609 32.600 -0.001 0.000 1.468 138 M HN 0.274 8.562 8.290 -0.004 0.000 0.414 139 R N 0.000 120.498 120.500 -0.003 0.000 2.786 139 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 139 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 139 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 139 R HN 0.000 8.269 8.270 -0.002 0.000 0.535