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_A 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 4.265 4.320 -0.091 0.000 0.244 25 A C 0.000 177.384 177.584 -0.333 0.000 1.274 25 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 25 A CB 0.000 18.869 19.000 -0.218 0.000 0.831 26 F N 0.799 120.750 119.950 0.001 0.000 2.809 26 F HA 0.285 4.814 4.527 0.003 0.000 0.369 26 F C -2.315 173.487 175.800 0.003 0.000 1.225 26 F CA -2.103 55.899 58.000 0.003 0.000 1.201 26 F CB 1.432 40.434 39.000 0.003 0.000 1.527 26 F HN -0.386 8.006 8.300 0.153 0.000 0.565 27 P HA 0.038 4.504 4.420 0.076 0.000 0.258 27 P C -1.219 176.145 177.300 0.107 0.000 1.563 27 P CA 0.174 63.328 63.100 0.089 0.000 1.241 27 P CB -0.733 30.992 31.700 0.042 0.000 1.811 28 S N 3.489 119.254 115.700 0.108 0.000 2.568 28 S HA 0.303 4.820 4.470 0.079 0.000 0.302 28 S C -0.950 173.679 174.600 0.049 0.000 1.082 28 S CA -2.660 55.588 58.200 0.080 0.000 1.009 28 S CB 1.789 65.034 63.200 0.075 0.000 1.069 28 S HN -0.383 7.981 8.310 0.112 0.013 0.500 29 P HA -0.036 4.400 4.420 0.026 0.000 0.212 29 P C -1.067 176.246 177.300 0.022 0.000 1.180 29 P CA 1.381 64.497 63.100 0.027 0.000 0.906 29 P CB 0.548 32.262 31.700 0.024 0.000 0.782 30 A N -2.470 120.362 122.820 0.021 0.000 1.632 30 A HA 0.027 4.354 4.320 0.012 0.000 0.140 30 A C -1.374 176.219 177.584 0.016 0.000 1.521 30 A CA -0.116 51.930 52.037 0.015 0.000 1.881 30 A CB 0.031 19.040 19.000 0.016 0.000 1.797 30 A HN -0.626 7.537 8.150 0.022 0.000 1.234 31 A N 0.781 123.618 122.820 0.029 0.000 2.303 31 A HA -0.142 4.218 4.320 0.066 0.000 0.286 31 A C -1.747 175.870 177.584 0.055 0.000 1.429 31 A CA 0.410 52.475 52.037 0.048 0.000 0.738 31 A CB -0.562 18.453 19.000 0.025 0.000 1.149 31 A HN -0.096 8.072 8.150 0.029 0.000 0.364 32 D N -1.120 119.321 120.400 0.069 0.000 2.891 32 D HA 0.143 4.737 4.640 -0.077 0.000 0.224 32 D C -1.355 174.969 176.300 0.042 0.000 1.321 32 D CA 0.315 54.311 54.000 -0.008 0.000 0.929 32 D CB 1.449 42.219 40.800 -0.050 0.000 1.551 32 D HN -0.059 8.359 8.370 0.080 0.000 0.574 33 Y N 0.841 121.128 120.300 -0.021 0.000 2.713 33 Y HA 0.230 4.769 4.550 -0.018 0.000 0.269 33 Y C -1.807 174.082 175.900 -0.018 0.000 1.106 33 Y CA -1.045 57.044 58.100 -0.019 0.000 1.174 33 Y CB -0.191 38.257 38.460 -0.019 0.000 1.186 33 Y HN 0.038 7.955 8.280 -0.605 0.000 0.555 34 V N 0.574 120.275 119.914 -0.355 0.000 3.048 34 V HA 0.235 4.276 4.120 -0.131 0.000 0.303 34 V C -1.960 174.032 176.094 -0.171 0.000 1.214 34 V CA -1.182 60.957 62.300 -0.267 0.000 0.984 34 V CB 3.434 34.977 31.823 -0.467 0.000 1.054 34 V HN -0.388 7.693 8.190 -0.333 -0.090 0.430 35 E N 4.981 125.119 120.200 -0.104 0.000 2.738 35 E HA 0.253 4.552 4.350 -0.086 0.000 0.347 35 E C -1.216 175.351 176.600 -0.055 0.000 1.077 35 E CA 0.020 56.375 56.400 -0.075 0.000 0.755 35 E CB 1.432 31.099 29.700 -0.055 0.000 1.576 35 E HN 0.118 8.428 8.360 -0.083 0.000 0.379 36 Q N 0.903 120.669 119.800 -0.056 0.000 2.234 36 Q HA -0.239 4.080 4.340 -0.035 0.000 0.206 36 Q C 0.065 176.046 176.000 -0.031 0.000 0.980 36 Q CA 1.467 57.247 55.803 -0.040 0.000 0.869 36 Q CB 0.333 29.048 28.738 -0.039 0.000 0.912 36 Q HN 0.165 8.393 8.270 -0.069 0.000 0.436 37 R N -1.177 119.304 120.500 -0.032 0.000 2.340 37 R HA -0.010 4.318 4.340 -0.021 0.000 0.300 37 R C -0.292 175.994 176.300 -0.024 0.000 1.069 37 R CA -0.702 55.383 56.100 -0.025 0.000 0.984 37 R CB 0.202 30.488 30.300 -0.024 0.000 1.003 37 R HN -0.362 7.852 8.270 -0.038 0.033 0.459 38 I N 5.065 125.623 120.570 -0.020 0.000 2.318 38 I HA 0.111 4.268 4.170 -0.022 0.000 0.285 38 I C -0.993 175.113 176.117 -0.019 0.000 1.127 38 I CA -0.891 60.397 61.300 -0.020 0.000 1.243 38 I CB -0.082 37.906 38.000 -0.020 0.000 1.498 38 I HN 0.361 8.560 8.210 -0.018 0.000 0.535 39 D N 9.963 130.351 120.400 -0.019 0.000 2.713 39 D HA 0.086 4.718 4.640 -0.013 0.000 0.229 39 D C 0.379 176.667 176.300 -0.019 0.000 1.136 39 D CA -1.360 52.630 54.000 -0.016 0.000 1.010 39 D CB -0.802 39.989 40.800 -0.015 0.000 1.084 39 D HN 0.154 8.511 8.370 -0.021 0.000 0.495 40 L N 1.096 122.306 121.223 -0.022 0.000 2.013 40 L HA -0.404 3.918 4.340 -0.030 0.000 0.212 40 L C 1.021 177.876 176.870 -0.024 0.000 1.073 40 L CA 3.418 58.241 54.840 -0.029 0.000 0.753 40 L CB -0.599 41.438 42.059 -0.038 0.000 0.890 40 L HN -0.205 7.954 8.230 -0.022 0.058 0.432 41 N N -3.270 115.420 118.700 -0.015 0.000 2.094 41 N HA -0.476 4.267 4.740 0.005 0.000 0.191 41 N C 2.167 177.669 175.510 -0.012 0.000 1.023 41 N CA 2.787 55.837 53.050 -0.000 0.000 0.857 41 N CB -0.850 37.647 38.487 0.016 0.000 1.013 41 N HN 0.143 8.514 8.380 -0.014 0.000 0.426 42 Q N -1.715 118.074 119.800 -0.019 0.000 2.402 42 Q HA -0.104 4.295 4.340 -0.052 -0.090 0.206 42 Q C 1.472 177.448 176.000 -0.040 0.000 0.919 42 Q CA 1.369 57.152 55.803 -0.034 0.000 0.923 42 Q CB 0.227 28.953 28.738 -0.020 0.000 1.048 42 Q HN -0.626 7.732 8.270 -0.014 -0.097 0.515 43 L N -0.309 120.895 121.223 -0.032 0.000 1.948 43 L HA -0.294 4.026 4.340 -0.033 0.000 0.212 43 L C 1.258 178.105 176.870 -0.039 0.000 1.074 43 L CA 3.161 57.981 54.840 -0.033 0.000 0.753 43 L CB 0.366 42.408 42.059 -0.029 0.000 0.888 43 L HN 0.318 8.271 8.230 -0.027 0.262 0.432 44 L N -6.135 115.070 121.223 -0.029 0.000 2.270 44 L HA -0.014 4.302 4.340 -0.040 0.000 0.210 44 L C 0.475 177.343 176.870 -0.002 0.000 1.104 44 L CA 1.200 56.030 54.840 -0.017 0.000 0.804 44 L CB -0.275 41.790 42.059 0.011 0.000 0.937 44 L HN -0.548 7.668 8.230 -0.025 0.000 0.450 45 I N -5.503 115.054 120.570 -0.022 0.000 4.120 45 I HA 0.047 4.190 4.170 -0.045 0.000 0.239 45 I C -0.508 175.489 176.117 -0.200 0.000 1.195 45 I CA -1.996 59.254 61.300 -0.084 0.000 1.348 45 I CB 1.602 39.581 38.000 -0.034 0.000 1.409 45 I HN -0.889 7.306 8.210 -0.024 0.000 0.474 46 Q N -3.183 116.368 119.800 -0.416 0.000 1.972 46 Q HA 0.112 4.542 4.340 -0.136 -0.171 0.196 46 Q C -1.359 174.488 176.000 -0.255 0.000 0.756 46 Q CA 0.055 55.674 55.803 -0.307 0.000 0.932 46 Q CB 0.647 29.233 28.738 -0.253 0.000 1.313 46 Q HN 0.284 8.193 8.270 -0.602 0.000 0.366 47 H N -0.560 118.546 119.070 0.060 0.000 2.797 47 H HA 0.319 4.900 4.556 0.041 0.000 0.372 47 H C -1.491 173.869 175.328 0.054 0.000 1.168 47 H CA -3.406 52.674 56.048 0.053 0.000 1.163 47 H CB 1.255 31.054 29.762 0.060 0.000 1.778 47 H HN -0.400 7.793 8.280 -0.145 0.000 0.551 48 P HA -0.041 4.434 4.420 0.092 0.000 0.216 48 P C -0.660 176.712 177.300 0.120 0.000 1.153 48 P CA 1.351 64.518 63.100 0.112 0.000 0.848 48 P CB 0.487 32.236 31.700 0.081 0.000 0.787 49 S N -2.620 113.164 115.700 0.139 0.000 2.908 49 S HA -0.041 4.529 4.470 0.166 0.000 0.140 49 S C -1.712 172.975 174.600 0.145 0.000 0.890 49 S CA 0.471 58.758 58.200 0.144 0.000 0.995 49 S CB -0.578 62.687 63.200 0.108 0.000 1.660 49 S HN -0.539 7.858 8.310 0.144 0.000 0.507 50 A N 2.801 125.733 122.820 0.187 0.000 2.709 50 A HA 0.389 4.770 4.320 0.102 0.000 0.241 50 A C -2.487 175.228 177.584 0.218 0.000 0.879 50 A CA -0.093 52.025 52.037 0.134 0.000 1.120 50 A CB 0.439 19.443 19.000 0.007 0.000 1.226 50 A HN 0.130 8.428 8.150 0.245 0.000 0.468 51 T N -1.069 113.668 114.554 0.306 0.000 2.893 51 T HA 0.116 4.729 4.350 0.303 -0.081 0.293 51 T C -1.823 173.135 174.700 0.429 0.000 1.027 51 T CA -0.988 61.320 62.100 0.347 0.000 0.988 51 T CB 2.071 71.140 68.868 0.335 0.000 1.043 51 T HN -0.592 7.830 8.240 0.303 0.000 0.461 52 Y N 5.219 125.583 120.300 0.106 0.000 2.509 52 Y HA 0.125 4.407 4.550 -0.448 0.000 0.341 52 Y C -2.256 173.635 175.900 -0.016 0.000 1.038 52 Y CA -0.333 57.699 58.100 -0.112 0.000 1.089 52 Y CB 4.444 42.956 38.460 0.088 0.000 1.241 52 Y HN 0.959 9.369 8.280 0.406 0.114 0.468 53 F N -3.154 116.835 119.950 0.064 0.000 2.643 53 F HA 0.390 5.069 4.527 0.121 -0.079 0.314 53 F C -2.419 173.409 175.800 0.046 0.000 1.096 53 F CA -2.547 55.495 58.000 0.070 0.000 0.953 53 F CB 3.457 42.471 39.000 0.025 0.000 1.345 53 F HN -0.201 7.137 8.300 -1.603 0.000 0.468 54 V N -0.441 119.659 119.914 0.310 0.000 2.924 54 V HA 0.188 4.422 4.120 0.190 0.000 0.300 54 V C -1.884 174.312 176.094 0.170 0.000 1.227 54 V CA -1.713 60.711 62.300 0.207 0.000 0.954 54 V CB 3.281 35.215 31.823 0.184 0.000 1.055 54 V HN 0.282 8.661 8.190 0.314 0.000 0.429 55 K N 6.441 126.921 120.400 0.132 0.000 2.368 55 K HA 0.012 4.383 4.320 0.086 0.000 0.282 55 K C -0.594 176.051 176.600 0.075 0.000 1.035 55 K CA -0.049 56.291 56.287 0.089 0.000 0.973 55 K CB 0.356 32.896 32.500 0.067 0.000 0.957 55 K HN 0.249 8.576 8.250 0.129 0.000 0.474 56 A N 5.933 128.791 122.820 0.064 0.000 2.391 56 A HA 0.105 4.460 4.320 0.059 0.000 0.316 56 A C -2.025 175.584 177.584 0.042 0.000 1.381 56 A CA -0.237 51.832 52.037 0.054 0.000 0.998 56 A CB 0.358 19.389 19.000 0.052 0.000 1.147 56 A HN 0.020 8.206 8.150 0.061 0.000 0.545 57 S N 3.128 118.851 115.700 0.039 0.000 2.327 57 S HA 0.216 4.702 4.470 0.027 0.000 0.203 57 S C -0.922 173.695 174.600 0.028 0.000 1.326 57 S CA -0.728 57.490 58.200 0.030 0.000 1.248 57 S CB -0.453 62.764 63.200 0.028 0.000 1.199 57 S HN 0.103 8.440 8.310 0.044 0.000 0.422 58 G N 1.991 110.808 108.800 0.028 0.000 2.637 58 G HA2 0.068 4.041 3.960 0.022 0.000 0.112 58 G HA3 0.068 4.044 3.960 0.026 0.000 0.112 58 G C -2.888 172.028 174.900 0.026 0.000 1.181 58 G CA 0.798 45.913 45.100 0.025 0.000 1.150 58 G HN -0.104 8.204 8.290 0.030 0.000 0.561 59 D N -3.583 116.833 120.400 0.026 0.000 3.937 59 D HA 0.096 4.796 4.640 0.028 -0.043 0.250 59 D C -0.803 175.512 176.300 0.025 0.000 1.434 59 D CA -0.074 53.941 54.000 0.026 0.000 0.834 59 D CB -0.139 40.675 40.800 0.023 0.000 1.395 59 D HN -0.162 8.223 8.370 0.025 0.000 0.778 60 S N -2.834 112.882 115.700 0.027 0.000 2.549 60 S HA 0.111 4.594 4.470 0.021 0.000 0.225 60 S C -0.160 174.455 174.600 0.025 0.000 1.039 60 S CA -0.229 57.986 58.200 0.025 0.000 0.942 60 S CB 1.317 64.532 63.200 0.026 0.000 0.881 60 S HN 0.020 8.349 8.310 0.031 0.000 0.503 61 M N 0.375 119.992 119.600 0.028 0.000 3.017 61 M HA 0.285 4.965 4.480 0.018 -0.189 0.423 61 M C -0.309 176.006 176.300 0.026 0.000 1.395 61 M CA -0.935 54.378 55.300 0.023 0.000 0.816 61 M CB 0.752 33.364 32.600 0.020 0.000 1.440 61 M HN -0.511 7.803 8.290 0.031 -0.005 0.506 62 I N 2.055 122.642 120.570 0.030 0.000 2.399 62 I HA -0.573 3.748 4.170 0.032 -0.131 0.254 62 I C 0.544 176.678 176.117 0.029 0.000 1.146 62 I CA 3.942 65.260 61.300 0.031 0.000 1.412 62 I CB -0.246 37.773 38.000 0.032 0.000 1.076 62 I HN 0.315 9.028 8.210 0.031 -0.485 0.432 63 D N -3.459 116.957 120.400 0.027 0.000 2.203 63 D HA -0.357 4.299 4.640 0.026 0.000 0.199 63 D C 0.984 177.296 176.300 0.020 0.000 0.997 63 D CA 2.107 56.121 54.000 0.024 0.000 0.863 63 D CB -1.192 39.621 40.800 0.022 0.000 0.928 63 D HN -0.179 8.171 8.370 0.028 0.038 0.458 64 G N -3.254 105.557 108.800 0.018 0.000 2.453 64 G HA2 -0.009 3.959 3.960 0.013 0.000 0.215 64 G HA3 -0.009 3.957 3.960 0.010 0.000 0.215 64 G C 0.294 175.213 174.900 0.032 0.000 1.147 64 G CA 0.292 45.402 45.100 0.017 0.000 0.802 64 G HN -0.026 8.126 8.290 0.018 0.149 0.535 65 G N -1.234 107.588 108.800 0.035 0.000 2.672 65 G HA2 -0.117 3.884 3.960 0.037 0.000 0.197 65 G HA3 -0.117 3.872 3.960 0.047 0.000 0.197 65 G C -0.994 173.931 174.900 0.042 0.000 0.995 65 G CA -0.408 44.716 45.100 0.041 0.000 0.754 65 G HN -0.574 7.624 8.290 0.032 0.111 0.505 66 I N -0.690 119.906 120.570 0.043 0.000 2.460 66 I HA 0.106 4.778 4.170 0.048 -0.473 0.297 66 I C -0.357 175.782 176.117 0.038 0.000 1.139 66 I CA -0.568 60.759 61.300 0.045 0.000 1.340 66 I CB -1.266 36.764 38.000 0.051 0.000 1.444 66 I HN -0.747 7.488 8.210 0.041 0.000 0.557 67 S N 6.549 122.269 115.700 0.034 0.000 2.222 67 S HA 0.115 4.603 4.470 0.029 0.000 0.173 67 S C -0.691 173.925 174.600 0.027 0.000 1.466 67 S CA -1.376 56.841 58.200 0.029 0.000 1.184 67 S CB 0.534 63.751 63.200 0.027 0.000 1.168 67 S HN 0.690 9.397 8.310 0.035 -0.376 0.475 68 D N 1.614 122.031 120.400 0.028 0.000 2.740 68 D HA -0.334 4.470 4.640 0.026 -0.148 0.231 68 D C -0.565 175.748 176.300 0.022 0.000 1.194 68 D CA 1.167 55.181 54.000 0.025 0.000 0.673 68 D CB -1.284 39.529 40.800 0.021 0.000 0.995 68 D HN 0.061 8.450 8.370 0.031 0.000 0.411 69 G N -0.970 107.844 108.800 0.025 0.000 3.268 69 G HA2 -0.145 3.827 3.960 0.019 0.000 0.233 69 G HA3 -0.145 3.827 3.960 0.019 0.000 0.233 69 G C -2.411 172.503 174.900 0.023 0.000 3.485 69 G CA 0.119 45.232 45.100 0.021 0.000 0.718 69 G HN -0.406 7.901 8.290 0.029 0.000 0.371 70 D N -2.871 117.546 120.400 0.028 0.000 2.879 70 D HA 0.150 4.806 4.640 0.025 0.000 0.346 70 D C -3.237 173.086 176.300 0.039 0.000 1.390 70 D CA -0.481 53.538 54.000 0.031 0.000 0.838 70 D CB 1.636 42.457 40.800 0.035 0.000 1.416 70 D HN -0.774 7.614 8.370 0.030 0.000 0.493 71 L N -0.263 120.988 121.223 0.046 0.000 2.406 71 L HA 0.378 4.758 4.340 0.066 0.000 0.270 71 L C -2.281 174.641 176.870 0.086 0.000 0.982 71 L CA -0.728 54.148 54.840 0.059 0.000 0.843 71 L CB 2.239 44.317 42.059 0.032 0.000 1.225 71 L HN -0.074 8.182 8.230 0.044 0.000 0.412 72 L N 6.942 128.232 121.223 0.112 0.000 2.397 72 L HA 0.205 4.609 4.340 0.107 0.000 0.271 72 L C -1.799 175.177 176.870 0.176 0.000 1.148 72 L CA -0.027 54.889 54.840 0.126 0.000 0.825 72 L CB 1.788 43.919 42.059 0.120 0.000 1.117 72 L HN 0.076 8.374 8.230 0.113 0.000 0.456 73 I N 5.324 125.990 120.570 0.160 0.000 2.521 73 I HA 0.221 4.565 4.170 0.289 0.000 0.277 73 I C -2.235 173.932 176.117 0.083 0.000 1.054 73 I CA -1.974 59.444 61.300 0.196 0.000 1.117 73 I CB 0.446 38.575 38.000 0.214 0.000 1.217 73 I HN 0.108 8.395 8.210 0.128 0.000 0.469 74 V N 8.020 128.014 119.914 0.134 0.000 2.713 74 V HA 0.456 4.743 4.120 -0.081 -0.215 0.307 74 V C -2.083 174.082 176.094 0.119 0.000 1.052 74 V CA -3.530 58.803 62.300 0.056 0.000 0.967 74 V CB 4.065 35.953 31.823 0.109 0.000 1.019 74 V HN 0.873 9.115 8.190 0.228 0.085 0.459 75 D N 7.615 128.047 120.400 0.053 0.000 2.473 75 D HA 0.332 5.095 4.640 0.205 0.000 0.226 75 D C -1.531 174.816 176.300 0.078 0.000 1.089 75 D CA -1.001 53.073 54.000 0.124 0.000 0.883 75 D CB 0.314 41.184 40.800 0.116 0.000 1.029 75 D HN -0.328 8.025 8.370 -0.027 0.000 0.517 76 S N 2.110 117.877 115.700 0.112 0.000 2.416 76 S HA -0.019 4.600 4.470 -0.109 -0.215 0.302 76 S C -1.011 173.465 174.600 -0.207 0.000 1.120 76 S CA 0.067 58.224 58.200 -0.073 0.000 1.067 76 S CB -0.254 62.930 63.200 -0.027 0.000 1.057 76 S HN 0.148 8.685 8.310 0.224 -0.092 0.518 77 A N 5.937 128.600 122.820 -0.262 0.000 1.595 77 A HA 0.147 4.292 4.320 -0.291 0.000 0.199 77 A C -1.479 175.966 177.584 -0.232 0.000 1.987 77 A CA 0.366 52.252 52.037 -0.252 0.000 1.632 77 A CB 0.692 19.574 19.000 -0.197 0.000 1.535 77 A HN -0.186 7.817 8.150 -0.247 0.000 0.299 78 I N -0.346 120.116 120.570 -0.181 0.000 2.918 78 I HA 0.257 4.340 4.170 -0.145 0.000 0.316 78 I C -1.562 174.472 176.117 -0.138 0.000 1.001 78 I CA -1.543 59.671 61.300 -0.144 0.000 1.142 78 I CB 1.753 39.691 38.000 -0.104 0.000 1.356 78 I HN -0.175 7.943 8.210 -0.153 0.000 0.524 79 T N 3.548 118.033 114.554 -0.116 0.000 2.753 79 T HA 0.092 4.374 4.350 -0.114 0.000 0.297 79 T C -0.569 174.071 174.700 -0.099 0.000 0.981 79 T CA -0.351 61.684 62.100 -0.109 0.000 0.956 79 T CB 0.189 68.995 68.868 -0.104 0.000 0.936 79 T HN -0.133 8.044 8.240 -0.105 0.000 0.463 80 A N 8.267 131.032 122.820 -0.091 0.000 2.291 80 A HA -0.105 4.175 4.320 -0.066 0.000 0.268 80 A C -0.768 176.739 177.584 -0.128 0.000 1.579 80 A CA 0.401 52.388 52.037 -0.084 0.000 0.854 80 A CB 0.448 19.410 19.000 -0.063 0.000 1.370 80 A HN 0.338 8.437 8.150 -0.085 0.000 0.576 81 S N -1.982 113.642 115.700 -0.127 0.000 2.556 81 S HA 0.140 4.402 4.470 -0.347 0.000 0.271 81 S C -1.559 172.953 174.600 -0.147 0.000 1.135 81 S CA -0.632 57.444 58.200 -0.206 0.000 0.858 81 S CB 1.517 64.650 63.200 -0.111 0.000 1.114 81 S HN -0.044 8.218 8.310 -0.080 0.000 0.468 82 H N 0.176 119.242 119.070 -0.007 0.000 3.016 82 H HA -0.169 4.545 4.556 -0.006 -0.161 0.345 82 H C 1.691 177.017 175.328 -0.003 0.000 1.066 82 H CA 1.108 57.153 56.048 -0.005 0.000 1.390 82 H CB 0.196 29.956 29.762 -0.003 0.000 1.344 82 H HN 0.147 8.039 8.280 -0.646 0.000 0.605 83 G N 2.334 111.215 108.800 0.135 0.000 2.204 83 G HA2 -0.446 3.547 3.960 0.054 0.000 0.244 83 G HA3 -0.446 3.553 3.960 0.064 0.000 0.244 83 G C -1.748 173.179 174.900 0.044 0.000 1.062 83 G CA 0.108 45.249 45.100 0.068 0.000 0.798 83 G HN 0.278 8.657 8.290 0.150 0.000 0.496 84 D N -1.581 118.844 120.400 0.040 0.000 2.753 84 D HA 0.074 4.726 4.640 0.020 0.000 0.224 84 D C -1.509 174.799 176.300 0.015 0.000 1.213 84 D CA -0.813 53.199 54.000 0.021 0.000 0.833 84 D CB 3.837 44.642 40.800 0.008 0.000 1.607 84 D HN -0.574 7.830 8.370 0.056 0.000 0.463 85 I N 2.703 123.278 120.570 0.009 0.000 2.455 85 I HA -0.132 4.039 4.170 0.001 0.000 0.303 85 I C -2.267 173.839 176.117 -0.018 0.000 1.180 85 I CA 0.731 62.031 61.300 0.000 0.000 1.469 85 I CB -0.892 37.112 38.000 0.007 0.000 1.480 85 I HN 0.193 8.411 8.210 0.013 0.000 0.669 86 V N 2.241 122.139 119.914 -0.026 0.000 3.126 86 V HA 0.434 4.520 4.120 -0.057 0.000 0.314 86 V C -2.202 173.839 176.094 -0.089 0.000 1.138 86 V CA -4.061 58.208 62.300 -0.051 0.000 1.034 86 V CB 3.492 35.294 31.823 -0.035 0.000 1.075 86 V HN -0.326 7.841 8.190 -0.014 0.015 0.442 87 I N 1.471 121.955 120.570 -0.143 0.000 2.325 87 I HA 0.602 4.827 4.170 -0.280 -0.223 0.291 87 I C -1.170 174.826 176.117 -0.202 0.000 1.019 87 I CA -1.792 59.336 61.300 -0.286 0.000 1.302 87 I CB 2.138 39.817 38.000 -0.536 0.000 1.401 87 I HN 0.174 8.313 8.210 -0.118 0.000 0.485 88 A N 8.165 130.888 122.820 -0.162 0.000 2.302 88 A HA 0.802 5.121 4.320 -0.001 0.000 0.285 88 A C -2.326 175.244 177.584 -0.023 0.000 1.105 88 A CA -1.697 50.312 52.037 -0.048 0.000 0.816 88 A CB 1.779 20.768 19.000 -0.018 0.000 1.067 88 A HN 1.116 9.051 8.150 -0.179 0.108 0.489 89 A N 0.427 123.284 122.820 0.063 0.000 2.408 89 A HA 0.618 5.263 4.320 0.122 -0.251 0.295 89 A C -2.272 175.359 177.584 0.078 0.000 1.040 89 A CA -0.940 51.159 52.037 0.103 0.000 0.707 89 A CB 3.257 22.354 19.000 0.162 0.000 1.235 89 A HN 0.412 8.508 8.150 0.074 0.099 0.418 90 V N 1.908 121.856 119.914 0.056 0.000 2.752 90 V HA 0.276 4.496 4.120 0.043 -0.075 0.302 90 V C -1.312 174.795 176.094 0.021 0.000 1.133 90 V CA -0.977 61.346 62.300 0.038 0.000 0.919 90 V CB 2.232 34.075 31.823 0.033 0.000 1.026 90 V HN -0.150 8.156 8.190 0.059 -0.081 0.429 91 D N 7.605 128.014 120.400 0.014 0.000 2.955 91 D HA -0.277 4.363 4.640 0.000 0.000 0.226 91 D C 0.327 176.619 176.300 -0.014 0.000 1.178 91 D CA 1.495 55.495 54.000 0.001 0.000 0.808 91 D CB -0.485 40.317 40.800 0.003 0.000 1.099 91 D HN 0.644 9.026 8.370 0.020 0.000 0.421 92 G N -5.599 103.186 108.800 -0.025 0.000 2.164 92 G HA2 -0.396 3.496 3.960 -0.113 0.000 0.212 92 G HA3 -0.396 3.525 3.960 -0.066 0.000 0.212 92 G C -1.400 173.480 174.900 -0.034 0.000 1.031 92 G CA -0.158 44.903 45.100 -0.064 0.000 0.730 92 G HN 0.100 8.334 8.290 -0.014 0.047 0.501 93 E N -1.631 118.583 120.200 0.024 0.000 2.232 93 E HA 0.207 4.595 4.350 0.063 0.000 0.265 93 E C -1.486 175.261 176.600 0.244 0.000 1.001 93 E CA -1.176 55.274 56.400 0.083 0.000 0.870 93 E CB 2.407 32.142 29.700 0.058 0.000 1.175 93 E HN -0.943 7.421 8.360 0.025 0.011 0.407 94 F N 0.537 120.452 119.950 -0.058 0.000 2.745 94 F HA 0.564 5.214 4.527 -0.066 -0.162 0.343 94 F C -0.959 174.832 175.800 -0.016 0.000 1.196 94 F CA -0.976 56.993 58.000 -0.052 0.000 1.021 94 F CB 2.421 41.386 39.000 -0.058 0.000 1.297 94 F HN 0.199 8.624 8.300 0.210 0.000 0.486 95 T N 2.800 117.274 114.554 -0.134 0.000 2.912 95 T HA 0.393 4.716 4.350 -0.045 0.000 0.299 95 T C -2.142 172.467 174.700 -0.151 0.000 1.052 95 T CA -1.527 60.519 62.100 -0.090 0.000 0.996 95 T CB 3.172 72.022 68.868 -0.030 0.000 1.070 95 T HN 0.256 8.365 8.240 -0.218 0.000 0.465 96 V N 4.193 124.046 119.914 -0.100 0.000 2.370 96 V HA 0.581 4.825 4.120 -0.123 -0.198 0.283 96 V C -1.204 174.867 176.094 -0.038 0.000 1.023 96 V CA -0.806 61.441 62.300 -0.089 0.000 0.857 96 V CB 0.515 32.295 31.823 -0.071 0.000 0.985 96 V HN 0.588 8.742 8.190 -0.061 0.000 0.443 97 K N 2.546 122.929 120.400 -0.029 0.000 2.774 97 K HA 0.216 4.538 4.320 0.003 0.000 0.283 97 K C -2.292 174.312 176.600 0.007 0.000 1.050 97 K CA -0.905 55.381 56.287 -0.003 0.000 0.872 97 K CB 2.022 34.524 32.500 0.003 0.000 1.434 97 K HN 0.273 8.499 8.250 -0.041 0.000 0.372 98 K N 2.368 122.778 120.400 0.017 0.000 2.315 98 K HA -0.052 4.531 4.320 0.035 -0.242 0.291 98 K C -0.271 176.349 176.600 0.033 0.000 1.074 98 K CA 0.269 56.573 56.287 0.029 0.000 0.936 98 K CB -0.696 31.820 32.500 0.027 0.000 1.049 98 K HN -0.063 8.197 8.250 0.017 0.000 0.471 99 L N -0.182 121.071 121.223 0.050 0.000 2.333 99 L HA 0.417 4.757 4.340 -0.001 0.000 0.269 99 L C -1.671 175.196 176.870 -0.006 0.000 1.010 99 L CA -1.765 53.088 54.840 0.020 0.000 0.818 99 L CB 3.047 45.117 42.059 0.019 0.000 1.306 99 L HN -0.465 7.809 8.230 0.073 0.000 0.430 100 Q N -1.429 118.277 119.800 -0.156 0.000 2.333 100 Q HA 0.433 4.346 4.340 -0.712 0.000 0.267 100 Q C -0.661 174.959 176.000 -0.633 0.000 1.012 100 Q CA -0.905 54.618 55.803 -0.467 0.000 0.824 100 Q CB 2.496 31.108 28.738 -0.210 0.000 1.290 100 Q HN -0.184 8.017 8.270 -0.114 0.000 0.449 101 L N 2.359 122.830 121.223 -1.254 0.000 2.993 101 L HA 0.391 4.708 4.340 -0.271 -0.140 0.264 101 L C 0.746 177.475 176.870 -0.234 0.000 1.154 101 L CA 0.060 54.615 54.840 -0.474 0.000 0.972 101 L CB 0.761 42.717 42.059 -0.172 0.000 1.373 101 L HN 0.532 6.912 8.230 -3.083 0.000 0.564 102 R N -0.507 119.854 120.500 -0.231 0.000 2.055 102 R HA -0.151 4.231 4.340 0.070 0.000 0.228 102 R C 0.162 176.448 176.300 -0.023 0.000 1.143 102 R CA 2.820 58.934 56.100 0.024 0.000 0.945 102 R CB -1.942 28.452 30.300 0.156 0.000 0.841 102 R HN -0.568 7.331 8.270 -0.619 0.000 0.429 103 P HA -0.039 4.372 4.420 -0.014 0.000 0.213 103 P C -0.666 176.607 177.300 -0.044 0.000 1.170 103 P CA 1.584 64.663 63.100 -0.034 0.000 0.893 103 P CB 0.156 31.834 31.700 -0.037 0.000 0.784 104 T N -3.050 111.461 114.554 -0.072 0.000 2.853 104 T HA 0.041 4.364 4.350 -0.044 0.000 0.311 104 T C -1.752 172.897 174.700 -0.085 0.000 1.307 104 T CA -1.428 60.636 62.100 -0.060 0.000 1.019 104 T CB 2.555 71.397 68.868 -0.043 0.000 1.264 104 T HN -0.563 7.614 8.240 -0.105 0.000 0.497 105 V N 0.454 120.332 119.914 -0.061 0.000 2.370 105 V HA 0.011 4.078 4.120 -0.088 0.000 0.257 105 V C -1.625 174.437 176.094 -0.054 0.000 1.064 105 V CA -0.711 61.552 62.300 -0.062 0.000 0.975 105 V CB -1.870 29.933 31.823 -0.033 0.000 1.067 105 V HN 0.304 8.468 8.190 -0.043 0.000 0.485 106 Q N 5.871 125.629 119.800 -0.070 0.000 2.323 106 Q HA 0.403 4.838 4.340 -0.031 -0.113 0.271 106 Q C -2.249 173.729 176.000 -0.037 0.000 1.048 106 Q CA -1.305 54.471 55.803 -0.045 0.000 0.792 106 Q CB 4.635 33.346 28.738 -0.046 0.000 1.280 106 Q HN 0.320 8.527 8.270 -0.105 0.000 0.441 107 L N 3.073 124.285 121.223 -0.018 0.000 2.319 107 L HA 0.490 4.825 4.340 -0.009 0.000 0.267 107 L C -2.364 174.509 176.870 0.005 0.000 1.011 107 L CA -1.614 53.221 54.840 -0.007 0.000 0.818 107 L CB 3.953 46.009 42.059 -0.005 0.000 1.316 107 L HN 0.725 8.946 8.230 -0.015 0.000 0.432 108 I N 1.695 122.273 120.570 0.013 0.000 2.563 108 I HA 0.391 4.582 4.170 0.035 0.000 0.281 108 I C -2.983 173.157 176.117 0.038 0.000 1.110 108 I CA -4.120 57.199 61.300 0.032 0.000 1.073 108 I CB 2.209 40.231 38.000 0.036 0.000 1.215 108 I HN 0.120 8.336 8.210 0.011 0.000 0.460 109 P HA 0.122 4.559 4.420 0.027 0.000 0.268 109 P C -0.157 177.186 177.300 0.071 0.000 1.204 109 P CA -0.242 62.882 63.100 0.039 0.000 0.768 109 P CB 0.809 32.523 31.700 0.023 0.000 0.842 110 M N -0.305 119.330 119.600 0.059 0.000 2.304 110 M HA 0.081 4.622 4.480 0.102 0.000 0.281 110 M C 0.782 177.122 176.300 0.067 0.000 1.014 110 M CA 0.723 56.065 55.300 0.071 0.000 1.054 110 M CB -0.012 32.615 32.600 0.044 0.000 1.551 110 M HN 0.339 8.654 8.290 0.041 0.000 0.548 111 N N 2.194 120.926 118.700 0.053 0.000 2.060 111 N HA -0.333 4.496 4.740 0.041 -0.065 0.195 111 N C 0.052 175.598 175.510 0.061 0.000 1.028 111 N CA 3.199 56.278 53.050 0.047 0.000 0.861 111 N CB 0.251 38.760 38.487 0.037 0.000 1.029 111 N HN 0.233 8.640 8.380 0.045 0.000 0.428 112 S N -5.862 109.887 115.700 0.081 0.000 1.962 112 S HA -0.101 4.446 4.470 0.128 0.000 0.193 112 S C -0.868 173.813 174.600 0.134 0.000 0.756 112 S CA 0.495 58.760 58.200 0.108 0.000 1.439 112 S CB 0.043 63.282 63.200 0.066 0.000 0.887 112 S HN -0.352 8.003 8.310 0.077 0.001 0.347 113 A N 3.508 126.358 122.820 0.049 0.000 3.126 113 A HA 0.165 4.400 4.320 -0.141 0.000 0.268 113 A C -0.752 176.770 177.584 -0.103 0.000 1.605 113 A CA -1.019 50.976 52.037 -0.071 0.000 1.305 113 A CB -1.297 17.663 19.000 -0.066 0.000 1.160 113 A HN -0.071 8.104 8.150 0.040 0.000 0.609 114 Y N -2.318 117.983 120.300 0.002 0.000 2.632 114 Y HA -0.095 4.728 4.550 0.000 -0.273 0.329 114 Y C -0.303 175.597 175.900 -0.000 0.000 1.174 114 Y CA -0.279 57.822 58.100 0.001 0.000 1.469 114 Y CB 0.732 39.193 38.460 0.001 0.000 1.242 114 Y HN -0.655 7.744 8.280 0.291 0.056 0.540 115 S N 4.231 119.932 115.700 0.002 0.000 2.387 115 S HA 0.100 4.535 4.470 -0.058 0.000 0.211 115 S C -2.604 172.006 174.600 0.017 0.000 1.055 115 S CA -1.619 56.553 58.200 -0.047 0.000 1.133 115 S CB 1.202 64.332 63.200 -0.117 0.000 1.235 115 S HN -0.062 8.288 8.310 0.067 0.000 0.425 116 P HA -0.022 4.578 4.420 0.034 -0.160 0.259 116 P C -1.277 176.031 177.300 0.013 0.000 1.211 116 P CA -0.102 63.020 63.100 0.037 0.000 0.810 116 P CB -0.416 31.313 31.700 0.048 0.000 0.815 117 I N 4.804 125.375 120.570 0.003 0.000 2.802 117 I HA 0.410 4.578 4.170 -0.004 0.000 0.298 117 I C -1.670 174.442 176.117 -0.008 0.000 1.176 117 I CA -1.769 59.528 61.300 -0.005 0.000 1.025 117 I CB 4.402 42.396 38.000 -0.010 0.000 1.243 117 I HN 0.150 8.363 8.210 0.004 0.000 0.424 118 T N 4.327 118.875 114.554 -0.010 0.000 2.813 118 T HA 0.117 4.637 4.350 -0.018 -0.180 0.297 118 T C -0.402 174.291 174.700 -0.011 0.000 1.036 118 T CA -0.093 61.999 62.100 -0.014 0.000 1.044 118 T CB 0.632 69.492 68.868 -0.013 0.000 0.993 118 T HN 0.131 8.366 8.240 -0.009 0.000 0.535 119 I N 4.876 125.439 120.570 -0.012 0.000 3.700 119 I HA 0.099 4.266 4.170 -0.006 0.000 0.232 119 I C 0.679 176.793 176.117 -0.005 0.000 1.033 119 I CA 1.445 62.740 61.300 -0.007 0.000 1.525 119 I CB 0.809 38.806 38.000 -0.006 0.000 1.411 119 I HN -0.021 8.179 8.210 -0.016 0.000 0.458 120 S N -3.572 112.126 115.700 -0.004 0.000 3.081 120 S HA 0.286 4.754 4.470 -0.003 0.000 0.316 120 S C -1.175 173.422 174.600 -0.004 0.000 1.089 120 S CA -0.990 57.209 58.200 -0.003 0.000 0.897 120 S CB 1.615 64.816 63.200 0.001 0.000 1.358 120 S HN -0.616 7.690 8.310 -0.006 0.000 0.678 121 S N 2.195 117.894 115.700 -0.002 0.000 3.548 121 S HA 0.058 4.525 4.470 -0.004 0.000 0.195 121 S C -0.992 173.608 174.600 -0.000 0.000 1.432 121 S CA -0.642 57.556 58.200 -0.002 0.000 1.087 121 S CB -0.597 62.602 63.200 -0.001 0.000 1.337 121 S HN 0.220 8.639 8.310 -0.000 -0.109 0.505 122 E N -1.352 118.848 120.200 -0.001 0.000 2.360 122 E HA -0.355 3.998 4.350 0.004 0.000 0.238 122 E C -1.057 175.548 176.600 0.009 0.000 1.186 122 E CA 0.947 57.349 56.400 0.004 0.000 0.719 122 E CB -0.470 29.232 29.700 0.003 0.000 1.236 122 E HN -0.166 8.137 8.360 -0.004 0.055 0.386 123 D N -2.466 117.939 120.400 0.009 0.000 2.128 123 D HA -0.082 4.564 4.640 0.010 0.000 0.213 123 D C 0.564 176.874 176.300 0.017 0.000 0.983 123 D CA 1.632 55.638 54.000 0.011 0.000 0.889 123 D CB 0.699 41.505 40.800 0.009 0.000 1.018 123 D HN -0.136 8.232 8.370 0.007 0.006 0.448 124 T N -0.002 114.565 114.554 0.020 0.000 3.201 124 T HA 0.222 4.591 4.350 0.031 0.000 0.338 124 T C -2.119 172.603 174.700 0.037 0.000 1.095 124 T CA -0.061 62.056 62.100 0.029 0.000 1.426 124 T CB -0.048 68.836 68.868 0.027 0.000 0.956 124 T HN 0.046 8.296 8.240 0.018 0.000 0.551 125 L N 4.785 126.033 121.223 0.042 0.000 2.353 125 L HA 0.336 4.705 4.340 0.048 0.000 0.270 125 L C -1.715 175.199 176.870 0.075 0.000 1.003 125 L CA -0.701 54.169 54.840 0.050 0.000 0.862 125 L CB 0.672 42.751 42.059 0.034 0.000 1.221 125 L HN 0.018 8.273 8.230 0.041 0.000 0.430 126 D N 4.891 125.340 120.400 0.081 0.000 2.753 126 D HA 0.219 4.919 4.640 0.100 0.000 0.224 126 D C -1.622 174.732 176.300 0.089 0.000 1.213 126 D CA -1.287 52.765 54.000 0.086 0.000 0.833 126 D CB 4.034 44.876 40.800 0.069 0.000 1.607 126 D HN -0.170 8.248 8.370 0.080 0.000 0.463 127 V N 1.998 121.948 119.914 0.060 0.000 2.924 127 V HA -0.020 4.325 4.120 0.047 -0.197 0.305 127 V C -0.196 175.961 176.094 0.106 0.000 1.073 127 V CA 1.102 63.432 62.300 0.051 0.000 1.098 127 V CB 0.704 32.525 31.823 -0.004 0.000 1.000 127 V HN 0.405 8.619 8.190 0.040 0.000 0.484 128 F N 3.991 123.898 119.950 -0.071 0.000 2.437 128 F HA 0.195 4.696 4.527 -0.043 0.000 0.288 128 F C -0.580 175.175 175.800 -0.074 0.000 1.085 128 F CA 1.445 59.413 58.000 -0.052 0.000 1.430 128 F CB 2.656 41.669 39.000 0.021 0.000 1.120 128 F HN 0.131 8.529 8.300 0.163 0.000 0.556 129 G N -4.947 103.861 108.800 0.012 0.000 3.135 129 G HA2 0.295 4.272 3.960 -0.142 0.000 0.159 129 G HA3 0.295 4.249 3.960 0.003 0.007 0.159 129 G C -2.363 172.500 174.900 -0.063 0.000 1.244 129 G CA -0.730 44.336 45.100 -0.057 0.000 0.965 129 G HN -0.746 7.585 8.290 0.068 0.000 0.599 130 V N -2.126 117.759 119.914 -0.049 0.000 3.663 130 V HA 0.328 4.418 4.120 -0.051 0.000 0.353 130 V C -1.918 174.151 176.094 -0.042 0.000 1.551 130 V CA -0.140 62.133 62.300 -0.046 0.000 1.331 130 V CB 0.709 32.507 31.823 -0.041 0.000 1.059 130 V HN -0.164 8.005 8.190 -0.036 0.000 0.502 131 V N -1.565 118.304 119.914 -0.074 0.000 3.314 131 V HA 0.178 4.256 4.120 -0.072 0.000 0.285 131 V C -2.783 173.194 176.094 -0.195 0.000 1.630 131 V CA -1.033 61.187 62.300 -0.133 0.000 1.054 131 V CB 3.115 34.823 31.823 -0.191 0.000 1.191 131 V HN -0.645 7.504 8.190 -0.069 0.000 0.472 132 I N 2.396 122.838 120.570 -0.213 0.000 2.700 132 I HA 0.148 4.384 4.170 -0.131 -0.144 0.272 132 I C -1.778 174.320 176.117 -0.031 0.000 1.293 132 I CA 0.028 61.253 61.300 -0.125 0.000 0.989 132 I CB 0.972 38.949 38.000 -0.039 0.000 1.301 132 I HN 0.250 8.362 8.210 -0.163 0.000 0.525 133 H N 6.090 125.199 119.070 0.066 0.000 2.899 133 H HA 0.037 4.617 4.556 0.041 0.000 0.303 133 H C -0.400 174.959 175.328 0.052 0.000 1.042 133 H CA -0.825 55.254 56.048 0.052 0.000 1.479 133 H CB 0.496 30.289 29.762 0.051 0.000 1.493 133 H HN 0.668 8.622 8.280 -0.428 0.069 0.534 134 V N 1.483 121.494 119.914 0.162 0.000 2.432 134 V HA 0.091 4.269 4.120 0.098 0.000 0.271 134 V C -1.139 175.004 176.094 0.081 0.000 1.046 134 V CA -1.014 61.346 62.300 0.101 0.000 0.945 134 V CB -0.077 31.791 31.823 0.074 0.000 0.992 134 V HN 0.310 8.597 8.190 0.161 0.000 0.471 135 V N 9.269 129.225 119.914 0.070 0.000 2.304 135 V HA 0.068 4.212 4.120 0.039 0.000 0.262 135 V C -0.906 175.207 176.094 0.033 0.000 1.061 135 V CA -0.713 61.614 62.300 0.045 0.000 0.872 135 V CB -0.185 31.663 31.823 0.041 0.000 1.077 135 V HN 0.192 8.428 8.190 0.076 0.000 0.480 136 K N 8.731 129.147 120.400 0.027 0.000 2.292 136 K HA 0.045 4.379 4.320 0.023 0.000 0.290 136 K C -0.794 175.814 176.600 0.014 0.000 1.083 136 K CA -0.666 55.633 56.287 0.021 0.000 0.918 136 K CB 0.320 32.831 32.500 0.019 0.000 1.089 136 K HN 0.190 8.456 8.250 0.026 0.000 0.473 137 A N 5.922 128.750 122.820 0.012 0.000 2.496 137 A HA -0.052 4.271 4.320 0.004 0.000 0.278 137 A C -0.435 177.153 177.584 0.006 0.000 1.137 137 A CA 0.675 52.716 52.037 0.007 0.000 0.805 137 A CB 0.162 19.165 19.000 0.006 0.000 1.077 137 A HN 0.429 8.588 8.150 0.015 0.000 0.513 138 M N 3.818 123.420 119.600 0.004 0.000 2.044 138 M HA 0.217 4.699 4.480 0.004 0.000 0.333 138 M C -0.820 175.481 176.300 0.001 0.000 1.004 138 M CA -0.211 55.091 55.300 0.003 0.000 0.954 138 M CB 1.028 33.630 32.600 0.003 0.000 1.468 138 M HN 0.279 8.571 8.290 0.003 0.000 0.414 139 R N 0.000 120.501 120.500 0.001 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 139 R CA 0.000 56.100 56.100 0.000 0.000 0.921 139 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 139 R HN 0.000 8.271 8.270 0.002 0.000 0.535