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 2k87_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTEQPIDLV PTQPLPNASF DNFKLTCSNT KFADDLNQMT GFTKPASREL DATA SEQUENCE SVTFFPDLNG DVVAIDYRHY SASFKKGAKL LHKPIVWHIN QATTKTTFKP DATA SEQUENCE NTWCLRCLWS TKPVDT 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 1 M HA 0.000 4.534 4.480 0.090 0.000 0.227 1 M C 0.000 176.421 176.300 0.202 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 Y N 2.554 122.864 120.300 0.017 0.000 2.677 2 Y HA 0.178 4.742 4.550 0.024 0.000 0.334 2 Y C -1.145 174.768 175.900 0.022 0.000 1.196 2 Y CA 0.772 58.885 58.100 0.022 0.000 1.059 2 Y CB 1.461 39.935 38.460 0.024 0.000 1.315 2 Y HN 0.234 8.606 8.280 0.152 0.000 0.455 3 T N 2.891 117.083 114.554 -0.604 0.000 3.087 3 T HA 0.020 4.259 4.350 -0.185 0.000 0.283 3 T C -1.695 172.757 174.700 -0.414 0.000 0.956 3 T CA -0.294 61.588 62.100 -0.364 0.000 0.894 3 T CB 0.538 69.266 68.868 -0.234 0.000 1.160 3 T HN -0.302 7.238 8.240 -1.167 0.000 0.532 4 E N 0.455 120.203 120.200 -0.753 0.000 2.165 4 E HA -0.257 3.958 4.350 -0.224 0.000 0.203 4 E C -0.763 175.756 176.600 -0.136 0.000 1.335 4 E CA 0.631 56.865 56.400 -0.276 0.000 0.708 4 E CB -1.471 28.267 29.700 0.063 0.000 1.105 4 E HN -0.069 7.371 8.360 -1.534 0.000 0.346 5 Q N -1.443 118.238 119.800 -0.199 0.000 2.260 5 Q HA 0.105 4.396 4.340 -0.082 0.000 0.238 5 Q C -1.701 174.295 176.000 -0.006 0.000 0.948 5 Q CA -1.584 54.164 55.803 -0.091 0.000 0.895 5 Q CB 0.706 29.381 28.738 -0.104 0.000 1.218 5 Q HN -0.301 7.747 8.270 -0.371 0.000 0.470 6 P HA 0.043 4.293 4.420 -0.283 0.000 0.274 6 P C -0.544 176.777 177.300 0.035 0.000 1.256 6 P CA -1.008 61.981 63.100 -0.186 0.000 0.795 6 P CB 0.835 32.347 31.700 -0.313 0.000 1.038 7 I N 1.323 121.976 120.570 0.138 0.000 2.270 7 I HA -0.224 4.024 4.170 0.130 0.000 0.300 7 I C -1.127 174.989 176.117 -0.002 0.000 1.186 7 I CA -0.027 61.331 61.300 0.096 0.000 1.431 7 I CB -1.773 36.251 38.000 0.039 0.000 1.485 7 I HN -0.259 8.100 8.210 0.249 0.000 0.650 8 D N 0.754 121.167 120.400 0.022 0.000 2.814 8 D HA -0.428 4.224 4.640 0.020 0.000 0.225 8 D C -1.622 174.678 176.300 0.000 0.000 1.170 8 D CA 1.487 55.497 54.000 0.018 0.000 0.638 8 D CB -0.758 40.066 40.800 0.040 0.000 1.050 8 D HN -0.241 8.141 8.370 0.045 0.015 0.418 9 L N -2.282 118.929 121.223 -0.021 0.000 2.319 9 L HA -0.012 4.255 4.340 -0.123 0.000 0.280 9 L C -0.656 176.292 176.870 0.130 0.000 1.099 9 L CA 0.130 54.931 54.840 -0.065 0.000 0.828 9 L CB 1.127 43.059 42.059 -0.210 0.000 1.150 9 L HN -0.428 7.730 8.230 -0.039 0.049 0.442 10 V N 2.266 122.254 119.914 0.123 0.000 2.638 10 V HA 0.605 4.908 4.120 0.304 0.000 0.306 10 V C -2.548 173.708 176.094 0.270 0.000 1.052 10 V CA -4.195 58.236 62.300 0.219 0.000 0.885 10 V CB 2.519 34.397 31.823 0.092 0.000 0.999 10 V HN 0.626 8.802 8.190 -0.024 0.000 0.424 11 P HA 0.207 5.000 4.420 0.441 -0.108 0.271 11 P C -1.036 176.328 177.300 0.105 0.000 1.244 11 P CA -0.198 63.081 63.100 0.299 0.000 0.793 11 P CB 0.602 32.392 31.700 0.150 0.000 0.984 12 T N -1.202 113.385 114.554 0.055 0.000 2.598 12 T HA 0.366 4.730 4.350 0.024 0.000 0.289 12 T C -2.335 172.366 174.700 0.002 0.000 1.056 12 T CA -2.085 60.028 62.100 0.021 0.000 1.088 12 T CB 2.019 70.894 68.868 0.013 0.000 1.519 12 T HN 0.296 8.482 8.240 0.059 0.089 0.488 13 Q N -1.908 117.907 119.800 0.025 0.000 2.534 13 Q HA 0.647 5.187 4.340 0.045 -0.173 0.290 13 Q C -2.383 173.683 176.000 0.110 0.000 0.991 13 Q CA -2.980 52.861 55.803 0.064 0.000 0.783 13 Q CB 3.441 32.217 28.738 0.064 0.000 1.470 13 Q HN 0.144 8.433 8.270 0.033 0.000 0.406 14 P HA -0.077 4.392 4.420 0.080 0.000 0.274 14 P C -1.006 176.359 177.300 0.108 0.000 1.237 14 P CA -0.587 62.589 63.100 0.126 0.000 0.793 14 P CB 0.909 32.677 31.700 0.114 0.000 0.977 15 L N 0.480 121.765 121.223 0.103 0.000 2.417 15 L HA 0.271 4.667 4.340 0.092 0.000 0.268 15 L C -0.396 176.550 176.870 0.126 0.000 1.158 15 L CA -1.783 53.124 54.840 0.111 0.000 0.819 15 L CB -1.149 40.986 42.059 0.127 0.000 1.112 15 L HN -0.015 8.271 8.230 0.094 0.000 0.458 16 P HA 0.131 4.612 4.420 0.101 0.000 0.275 16 P C -0.855 176.510 177.300 0.108 0.000 1.227 16 P CA 0.311 63.470 63.100 0.098 0.000 0.781 16 P CB 0.569 32.313 31.700 0.075 0.000 0.906 17 N N -3.939 114.825 118.700 0.107 0.000 2.707 17 N HA -0.391 4.408 4.740 0.098 0.000 0.245 17 N C -0.436 175.153 175.510 0.131 0.000 1.103 17 N CA 0.806 53.917 53.050 0.101 0.000 0.882 17 N CB -0.621 37.907 38.487 0.068 0.000 1.160 17 N HN 0.212 8.653 8.380 0.103 0.000 0.587 18 A N -0.502 122.436 122.820 0.197 0.000 2.406 18 A HA -0.073 4.435 4.320 0.196 -0.071 0.243 18 A C -0.843 176.951 177.584 0.349 0.000 1.082 18 A CA 0.493 52.694 52.037 0.273 0.000 0.786 18 A CB 0.893 20.093 19.000 0.333 0.000 1.029 18 A HN -0.748 7.415 8.150 0.194 0.103 0.495 19 S N -1.597 114.230 115.700 0.212 0.000 2.547 19 S HA 0.268 4.316 4.470 -0.702 0.000 0.270 19 S C -1.779 172.521 174.600 -0.500 0.000 1.150 19 S CA -1.347 56.672 58.200 -0.300 0.000 0.850 19 S CB 2.267 65.342 63.200 -0.208 0.000 1.118 19 S HN 0.180 8.632 8.310 0.236 0.000 0.461 20 F N 2.372 121.469 119.950 -1.421 0.000 2.535 20 F HA 0.021 4.001 4.527 -0.912 0.000 0.332 20 F C -0.620 174.909 175.800 -0.453 0.000 1.208 20 F CA 1.482 58.862 58.000 -1.032 0.000 1.330 20 F CB 0.819 39.238 39.000 -0.969 0.000 1.167 20 F HN 0.172 7.548 8.300 -1.539 0.000 0.597 21 D N 0.432 120.186 120.400 -1.076 0.000 3.035 21 D HA 0.060 4.429 4.640 -0.451 0.000 0.248 21 D C -1.311 174.407 176.300 -0.970 0.000 1.260 21 D CA -1.237 52.341 54.000 -0.703 0.000 1.058 21 D CB 2.742 43.376 40.800 -0.277 0.000 1.262 21 D HN -0.093 7.017 8.370 -2.100 0.000 0.633 22 N N -1.897 116.485 118.700 -0.530 0.000 2.234 22 N HA 0.186 4.684 4.740 -0.404 0.000 0.227 22 N C -0.658 174.750 175.510 -0.171 0.000 1.151 22 N CA -0.778 52.073 53.050 -0.331 0.000 0.865 22 N CB 0.630 39.039 38.487 -0.130 0.000 1.066 22 N HN -0.008 8.179 8.380 -0.322 0.000 0.515 23 F N -1.020 118.812 119.950 -0.197 0.000 2.589 23 F HA -0.127 4.465 4.527 -0.086 -0.116 0.352 23 F C -1.113 174.609 175.800 -0.129 0.000 1.168 23 F CA -1.081 56.849 58.000 -0.116 0.000 1.353 23 F CB 0.520 39.476 39.000 -0.073 0.000 1.116 23 F HN -0.649 7.236 8.300 -0.585 0.064 0.608 24 K N 1.186 121.627 120.400 0.068 0.000 2.318 24 K HA 0.429 4.613 4.320 -0.420 -0.116 0.249 24 K C -1.322 175.293 176.600 0.025 0.000 0.942 24 K CA -2.150 53.966 56.287 -0.284 0.000 0.808 24 K CB 3.823 35.853 32.500 -0.783 0.000 1.189 24 K HN 0.258 8.582 8.250 0.125 0.000 0.428 25 L N 0.512 121.740 121.223 0.008 0.000 2.334 25 L HA 0.809 5.296 4.340 -0.010 -0.153 0.270 25 L C -0.267 176.575 176.870 -0.046 0.000 1.018 25 L CA -1.612 53.233 54.840 0.008 0.000 0.811 25 L CB 2.367 44.463 42.059 0.061 0.000 1.271 25 L HN -0.149 8.298 8.230 -0.084 -0.267 0.443 26 T N -4.546 109.989 114.554 -0.032 0.000 2.841 26 T HA 0.308 4.650 4.350 -0.012 0.000 0.296 26 T C -1.939 172.750 174.700 -0.018 0.000 1.166 26 T CA -1.669 60.417 62.100 -0.024 0.000 1.007 26 T CB 2.665 71.512 68.868 -0.035 0.000 1.253 26 T HN -0.057 8.162 8.240 -0.036 0.000 0.511 27 C N 0.344 119.638 119.300 -0.011 0.000 3.253 27 C HA 0.378 4.905 4.460 -0.122 -0.140 0.342 27 C C 0.448 175.425 174.990 -0.022 0.000 1.306 27 C CA -1.858 57.124 59.018 -0.061 0.000 1.207 27 C CB 3.171 30.884 27.740 -0.045 0.000 1.479 27 C HN 0.096 8.328 8.230 0.004 0.000 0.469 28 S N 2.656 118.325 115.700 -0.051 0.000 2.359 28 S HA -0.337 4.141 4.470 0.013 0.000 0.224 28 S C 0.376 175.027 174.600 0.085 0.000 1.035 28 S CA 2.649 60.858 58.200 0.016 0.000 1.018 28 S CB -0.097 63.111 63.200 0.014 0.000 0.876 28 S HN 0.465 8.690 8.310 -0.141 0.000 0.448 29 N N 3.625 122.423 118.700 0.164 0.000 2.416 29 N HA -0.018 4.829 4.740 0.178 0.000 0.265 29 N C 0.704 176.341 175.510 0.212 0.000 1.195 29 N CA -0.003 53.187 53.050 0.233 0.000 0.943 29 N CB 0.831 39.553 38.487 0.391 0.000 1.115 29 N HN -0.634 7.834 8.380 0.146 0.000 0.481 30 T N 2.655 117.299 114.554 0.150 0.000 2.674 30 T HA -0.372 4.043 4.350 0.109 0.000 0.265 30 T C 1.531 176.321 174.700 0.149 0.000 1.039 30 T CA 3.309 65.483 62.100 0.123 0.000 1.150 30 T CB 0.304 69.225 68.868 0.088 0.000 0.864 30 T HN 0.058 8.373 8.240 0.125 0.000 0.427 31 K N 2.664 123.161 120.400 0.161 0.000 2.059 31 K HA -0.356 4.030 4.320 0.110 0.000 0.212 31 K C 1.809 178.529 176.600 0.200 0.000 1.050 31 K CA 2.096 58.477 56.287 0.156 0.000 0.927 31 K CB -0.806 31.784 32.500 0.150 0.000 0.714 31 K HN -0.535 7.806 8.250 0.152 0.000 0.447 32 F N -0.880 119.156 119.950 0.143 0.000 2.043 32 F HA -0.433 4.202 4.527 0.180 0.000 0.297 32 F C 1.309 177.179 175.800 0.117 0.000 1.121 32 F CA 3.964 62.069 58.000 0.176 0.000 1.199 32 F CB -0.242 38.936 39.000 0.298 0.000 0.968 32 F HN 0.406 9.417 8.300 0.450 -0.441 0.478 33 A N -2.647 120.259 122.820 0.143 0.000 2.014 33 A HA -0.281 4.004 4.320 -0.058 0.000 0.218 33 A C 2.207 179.799 177.584 0.013 0.000 1.163 33 A CA 2.800 54.854 52.037 0.028 0.000 0.652 33 A CB -1.152 17.887 19.000 0.065 0.000 0.808 33 A HN -0.303 8.007 8.150 0.268 0.000 0.449 34 D N -1.051 119.378 120.400 0.049 0.000 2.144 34 D HA -0.259 4.429 4.640 0.081 0.000 0.200 34 D C 1.881 178.204 176.300 0.038 0.000 0.978 34 D CA 3.957 57.994 54.000 0.062 0.000 0.833 34 D CB 0.008 40.852 40.800 0.073 0.000 0.961 34 D HN -0.093 8.198 8.370 0.082 0.128 0.470 35 D N 0.452 120.850 120.400 -0.003 0.000 2.149 35 D HA -0.133 4.495 4.640 -0.020 0.000 0.201 35 D C 2.376 178.649 176.300 -0.045 0.000 0.972 35 D CA 2.954 56.934 54.000 -0.033 0.000 0.835 35 D CB 0.396 41.167 40.800 -0.048 0.000 0.966 35 D HN -0.054 8.316 8.370 -0.001 0.000 0.476 36 L N -0.882 120.283 121.223 -0.096 0.000 2.017 36 L HA -0.346 3.972 4.340 -0.037 0.000 0.208 36 L C 2.125 179.016 176.870 0.035 0.000 1.073 36 L CA 2.945 57.748 54.840 -0.062 0.000 0.745 36 L CB -0.201 41.771 42.059 -0.145 0.000 0.894 36 L HN -0.395 7.742 8.230 -0.155 0.000 0.432 37 N N -3.019 115.722 118.700 0.068 0.000 2.289 37 N HA -0.336 4.528 4.740 0.207 0.000 0.184 37 N C 2.205 177.820 175.510 0.174 0.000 1.016 37 N CA 2.921 56.073 53.050 0.169 0.000 0.872 37 N CB -0.552 38.046 38.487 0.186 0.000 0.973 37 N HN 0.119 8.410 8.380 0.037 0.111 0.433 38 Q N 0.050 119.906 119.800 0.094 0.000 2.016 38 Q HA -0.217 4.163 4.340 0.067 0.000 0.200 38 Q C 2.721 178.735 176.000 0.023 0.000 0.978 38 Q CA 2.802 58.636 55.803 0.052 0.000 0.833 38 Q CB -0.271 28.476 28.738 0.014 0.000 0.895 38 Q HN -0.497 7.669 8.270 0.064 0.142 0.427 39 M N -1.859 117.759 119.600 0.030 0.000 2.106 39 M HA -0.278 4.252 4.480 0.084 0.000 0.259 39 M C 1.707 178.002 176.300 -0.008 0.000 1.068 39 M CA 3.569 58.907 55.300 0.064 0.000 1.100 39 M CB 0.337 33.023 32.600 0.145 0.000 1.351 39 M HN -0.362 7.948 8.290 0.033 0.000 0.404 40 T N -3.894 110.598 114.554 -0.104 0.000 3.163 40 T HA 0.077 4.262 4.350 -0.276 0.000 0.252 40 T C 0.548 174.941 174.700 -0.512 0.000 1.056 40 T CA -0.292 61.575 62.100 -0.390 0.000 0.947 40 T CB 0.841 69.396 68.868 -0.522 0.000 1.016 40 T HN -0.682 7.529 8.240 -0.049 0.000 0.554 41 G N 0.948 109.660 108.800 -0.147 0.000 2.198 41 G HA2 -0.416 3.534 3.960 -0.016 0.000 0.260 41 G HA3 -0.416 3.501 3.960 -0.072 0.000 0.260 41 G C -0.290 174.675 174.900 0.109 0.000 1.025 41 G CA 0.630 45.704 45.100 -0.043 0.000 0.769 41 G HN -0.435 7.633 8.290 -0.068 0.181 0.507 42 F N 0.053 120.083 119.950 0.133 0.000 2.604 42 F HA -0.238 4.579 4.527 0.483 0.000 0.393 42 F C -1.348 174.520 175.800 0.114 0.000 1.043 42 F CA 1.262 59.419 58.000 0.262 0.000 1.227 42 F CB 0.379 39.509 39.000 0.216 0.000 1.016 42 F HN -0.635 7.836 8.300 0.285 0.000 0.556 43 T N 10.103 124.226 114.554 -0.719 0.000 2.879 43 T HA 0.157 4.032 4.350 -0.792 0.000 0.290 43 T C -1.233 173.052 174.700 -0.691 0.000 0.993 43 T CA -0.751 60.931 62.100 -0.697 0.000 0.975 43 T CB 2.388 71.089 68.868 -0.278 0.000 0.981 43 T HN 0.110 8.173 8.240 -0.295 0.000 0.439 44 K N 5.069 125.080 120.400 -0.648 0.000 2.276 44 K HA 0.025 4.430 4.320 -0.002 -0.086 0.259 44 K C -1.294 175.241 176.600 -0.109 0.000 1.001 44 K CA -0.822 55.346 56.287 -0.198 0.000 0.927 44 K CB -0.293 32.159 32.500 -0.080 0.000 0.969 44 K HN 0.167 8.029 8.250 -0.647 0.000 0.490 45 P HA 0.085 4.543 4.420 0.064 0.000 0.280 45 P C -2.302 175.066 177.300 0.114 0.000 1.244 45 P CA -0.482 62.644 63.100 0.042 0.000 0.784 45 P CB 1.167 32.882 31.700 0.024 0.000 0.913 46 A N 1.795 124.753 122.820 0.230 0.000 2.396 46 A HA 0.013 4.669 4.320 0.346 -0.128 0.279 46 A C -0.153 177.496 177.584 0.110 0.000 1.165 46 A CA -0.583 51.614 52.037 0.267 0.000 0.824 46 A CB 0.224 19.379 19.000 0.259 0.000 1.100 46 A HN 0.003 8.294 8.150 0.235 0.000 0.516 47 S N 4.243 119.986 115.700 0.070 0.000 2.382 47 S HA -0.262 4.227 4.470 0.031 0.000 0.228 47 S C 0.111 174.736 174.600 0.043 0.000 1.027 47 S CA 2.222 60.445 58.200 0.039 0.000 0.991 47 S CB 0.471 63.681 63.200 0.017 0.000 0.823 47 S HN 0.442 8.691 8.310 0.066 0.101 0.469 48 R N -3.286 117.248 120.500 0.057 0.000 2.781 48 R HA 0.309 4.665 4.340 0.026 0.000 0.269 48 R C -2.613 173.705 176.300 0.030 0.000 1.025 48 R CA -0.984 55.141 56.100 0.041 0.000 0.914 48 R CB 2.350 32.674 30.300 0.041 0.000 1.236 48 R HN -0.853 7.439 8.270 0.073 0.022 0.465 49 E N 1.615 121.816 120.200 0.002 0.000 2.518 49 E HA 0.494 5.011 4.350 -0.034 -0.187 0.240 49 E C -0.658 175.921 176.600 -0.034 0.000 0.996 49 E CA -0.875 55.511 56.400 -0.023 0.000 0.768 49 E CB 0.764 30.448 29.700 -0.026 0.000 1.329 49 E HN 0.195 8.555 8.360 -0.000 0.000 0.408 50 L N 3.924 125.119 121.223 -0.046 0.000 2.476 50 L HA 0.178 4.472 4.340 -0.076 0.000 0.255 50 L C -0.001 176.828 176.870 -0.069 0.000 1.218 50 L CA 0.559 55.352 54.840 -0.079 0.000 0.819 50 L CB 0.865 42.840 42.059 -0.140 0.000 1.119 50 L HN 0.554 8.769 8.230 -0.026 0.000 0.485 51 S N -1.222 114.430 115.700 -0.079 0.000 2.599 51 S HA 0.586 5.099 4.470 -0.068 -0.084 0.294 51 S C -1.322 173.217 174.600 -0.101 0.000 1.094 51 S CA -0.766 57.386 58.200 -0.081 0.000 0.931 51 S CB 2.967 66.120 63.200 -0.079 0.000 1.093 51 S HN -0.031 8.226 8.310 -0.089 0.000 0.488 52 V N 0.317 120.155 119.914 -0.126 0.000 2.823 52 V HA 0.883 5.175 4.120 -0.154 -0.266 0.312 52 V C -0.465 175.434 176.094 -0.325 0.000 1.072 52 V CA -2.446 59.744 62.300 -0.182 0.000 0.937 52 V CB 3.315 35.078 31.823 -0.101 0.000 1.013 52 V HN 0.439 8.468 8.190 -0.120 0.089 0.430 53 T N -2.234 112.099 114.554 -0.369 0.000 2.903 53 T HA 0.350 4.336 4.350 -0.607 0.000 0.299 53 T C -1.534 172.876 174.700 -0.483 0.000 1.093 53 T CA -2.262 59.572 62.100 -0.443 0.000 1.002 53 T CB 2.945 71.681 68.868 -0.220 0.000 1.127 53 T HN -0.279 7.793 8.240 -0.280 0.000 0.488 54 F N 0.520 120.322 119.950 -0.246 0.000 2.411 54 F HA 0.064 4.312 4.527 -0.464 0.000 0.350 54 F C 0.058 175.809 175.800 -0.082 0.000 1.114 54 F CA -0.859 56.929 58.000 -0.355 0.000 1.135 54 F CB 0.411 39.075 39.000 -0.560 0.000 1.120 54 F HN 0.326 8.399 8.300 -0.379 0.000 0.495 55 F N 6.221 126.190 119.950 0.032 0.000 2.650 55 F HA -0.123 4.561 4.527 0.005 -0.154 0.355 55 F C -0.113 175.724 175.800 0.062 0.000 1.163 55 F CA -0.209 57.817 58.000 0.042 0.000 1.374 55 F CB -0.164 38.874 39.000 0.063 0.000 1.065 55 F HN -0.338 8.194 8.300 0.387 0.000 0.616 56 P HA 0.044 3.175 4.420 -2.148 0.000 0.253 56 P C -1.542 175.427 177.300 -0.552 0.000 1.281 56 P CA -0.085 62.512 63.100 -0.837 0.000 0.792 56 P CB 0.031 31.398 31.700 -0.555 0.000 1.193 57 D N 2.123 122.375 120.400 -0.246 0.000 2.346 57 D HA -0.030 4.503 4.640 -0.179 0.000 0.260 57 D C -0.490 175.716 176.300 -0.157 0.000 1.252 57 D CA 1.280 55.177 54.000 -0.172 0.000 0.895 57 D CB -0.074 40.666 40.800 -0.098 0.000 1.097 57 D HN -0.084 8.045 8.370 -0.125 0.165 0.489 58 L N 0.036 121.163 121.223 -0.160 0.000 3.186 58 L HA 0.634 4.963 4.340 -0.017 0.000 0.292 58 L C -0.939 175.891 176.870 -0.067 0.000 1.303 58 L CA -0.828 53.975 54.840 -0.060 0.000 0.940 58 L CB -0.030 42.048 42.059 0.031 0.000 1.358 58 L HN -0.147 7.970 8.230 -0.188 0.000 0.581 59 N N 0.998 119.648 118.700 -0.083 0.000 2.392 59 N HA 0.027 4.731 4.740 -0.061 0.000 0.177 59 N C 0.925 176.387 175.510 -0.079 0.000 1.066 59 N CA 1.535 54.542 53.050 -0.072 0.000 0.895 59 N CB 0.533 38.979 38.487 -0.068 0.000 0.988 59 N HN -0.436 7.885 8.380 -0.097 0.000 0.457 60 G N 0.124 108.865 108.800 -0.098 0.000 2.484 60 G HA2 -0.119 3.781 3.960 -0.100 0.000 0.235 60 G HA3 -0.119 3.860 3.960 -0.130 -0.096 0.235 60 G C -0.319 174.521 174.900 -0.100 0.000 1.282 60 G CA -0.238 44.797 45.100 -0.107 0.000 0.857 60 G HN -0.432 7.793 8.290 -0.107 0.000 0.571 61 D N 0.515 120.855 120.400 -0.099 0.000 2.158 61 D HA -0.261 4.320 4.640 -0.098 0.000 0.197 61 D C -0.273 175.954 176.300 -0.123 0.000 0.995 61 D CA 2.619 56.555 54.000 -0.106 0.000 0.846 61 D CB 0.543 41.277 40.800 -0.110 0.000 0.941 61 D HN -0.044 8.269 8.370 -0.095 0.000 0.456 62 V N -5.658 114.183 119.914 -0.121 0.000 2.960 62 V HA 0.168 4.209 4.120 -0.130 0.000 0.315 62 V C -1.266 174.762 176.094 -0.110 0.000 1.087 62 V CA -1.675 60.552 62.300 -0.121 0.000 0.982 62 V CB 3.258 35.009 31.823 -0.119 0.000 1.039 62 V HN -0.577 7.503 8.190 -0.116 0.040 0.437 63 V N 0.444 120.295 119.914 -0.104 0.000 3.155 63 V HA 0.719 4.901 4.120 -0.097 -0.121 0.313 63 V C -1.306 174.737 176.094 -0.084 0.000 1.162 63 V CA -2.883 59.370 62.300 -0.077 0.000 1.048 63 V CB 3.683 35.504 31.823 -0.004 0.000 1.092 63 V HN 0.612 8.730 8.190 -0.119 0.000 0.447 64 A N -0.069 122.719 122.820 -0.053 0.000 2.423 64 A HA 0.668 5.205 4.320 -0.019 -0.229 0.304 64 A C -1.830 175.791 177.584 0.062 0.000 1.104 64 A CA -1.850 50.192 52.037 0.009 0.000 0.757 64 A CB 3.782 22.787 19.000 0.008 0.000 1.313 64 A HN 0.002 8.146 8.150 -0.011 0.000 0.423 65 I N -0.706 119.938 120.570 0.125 0.000 2.969 65 I HA 0.233 4.459 4.170 0.093 0.000 0.307 65 I C -2.133 174.220 176.117 0.394 0.000 1.149 65 I CA -2.899 58.477 61.300 0.126 0.000 1.008 65 I CB 4.439 42.375 38.000 -0.106 0.000 1.232 65 I HN 0.885 9.187 8.210 0.154 0.000 0.435 66 D N 2.968 123.521 120.400 0.254 0.000 2.389 66 D HA -0.024 4.781 4.640 0.019 -0.154 0.247 66 D C 1.032 177.494 176.300 0.270 0.000 1.128 66 D CA -0.820 53.265 54.000 0.142 0.000 0.884 66 D CB 0.216 41.017 40.800 0.002 0.000 1.194 66 D HN -0.012 8.435 8.370 0.128 0.000 0.441 67 Y N 6.692 127.070 120.300 0.130 0.000 2.365 67 Y HA -0.482 4.086 4.550 0.029 0.000 0.287 67 Y C 0.744 176.595 175.900 -0.082 0.000 1.162 67 Y CA 4.335 62.456 58.100 0.034 0.000 1.260 67 Y CB 0.227 38.699 38.460 0.020 0.000 0.976 67 Y HN -0.559 7.881 8.280 0.267 0.000 0.548 68 R N -2.506 117.894 120.500 -0.166 0.000 2.200 68 R HA -0.304 3.846 4.340 -0.317 0.000 0.234 68 R C 0.545 176.775 176.300 -0.118 0.000 1.127 68 R CA 2.341 58.321 56.100 -0.201 0.000 0.989 68 R CB -1.338 28.927 30.300 -0.058 0.000 0.869 68 R HN 0.083 8.325 8.270 0.034 0.049 0.459 69 H N -2.875 116.095 119.070 -0.167 0.000 2.539 69 H HA 0.099 4.655 4.556 -0.000 0.000 0.269 69 H C -0.816 174.365 175.328 -0.246 0.000 0.980 69 H CA -1.470 54.544 56.048 -0.057 0.000 1.152 69 H CB 0.021 29.875 29.762 0.155 0.000 1.407 69 H HN -0.307 7.944 8.280 0.021 0.041 0.564 70 Y N 2.237 121.956 120.300 -0.968 0.000 2.518 70 Y HA -0.099 3.688 4.550 -1.271 0.000 0.337 70 Y C -1.004 174.647 175.900 -0.415 0.000 1.261 70 Y CA -1.414 55.970 58.100 -1.193 0.000 1.856 70 Y CB -2.292 35.127 38.460 -1.737 0.000 1.798 70 Y HN -0.339 7.274 8.280 -0.815 0.177 0.440 71 S N 4.388 120.155 115.700 0.110 0.000 2.603 71 S HA 0.080 4.395 4.470 -0.259 0.000 0.268 71 S C 1.254 175.778 174.600 -0.126 0.000 1.317 71 S CA -1.346 56.787 58.200 -0.111 0.000 1.012 71 S CB 1.515 64.623 63.200 -0.152 0.000 0.926 71 S HN -0.195 8.397 8.310 0.551 0.048 0.539 72 A N 5.338 128.007 122.820 -0.251 0.000 2.178 72 A HA -0.110 4.131 4.320 -0.132 0.000 0.218 72 A C 1.639 179.108 177.584 -0.191 0.000 1.157 72 A CA 2.259 54.183 52.037 -0.188 0.000 0.689 72 A CB -0.613 18.274 19.000 -0.189 0.000 0.787 72 A HN 0.820 8.807 8.150 -0.271 0.000 0.465 73 S N 1.041 116.528 115.700 -0.356 0.000 2.365 73 S HA -0.326 3.935 4.470 -0.348 0.000 0.225 73 S C 1.436 175.803 174.600 -0.390 0.000 1.039 73 S CA 2.663 60.553 58.200 -0.517 0.000 1.033 73 S CB 0.031 62.650 63.200 -0.969 0.000 0.887 73 S HN -0.651 7.380 8.310 -0.397 0.041 0.447 74 F N -2.754 117.246 119.950 0.083 0.000 2.676 74 F HA 0.259 4.809 4.527 0.039 0.000 0.300 74 F C 0.937 176.777 175.800 0.067 0.000 1.160 74 F CA -1.896 56.185 58.000 0.136 0.000 1.401 74 F CB -1.560 37.684 39.000 0.406 0.000 1.037 74 F HN -0.320 7.729 8.300 -0.221 0.118 0.522 75 K N 2.456 122.890 120.400 0.057 0.000 2.044 75 K HA -0.331 4.068 4.320 0.132 0.000 0.210 75 K C 0.705 176.943 176.600 -0.604 0.000 1.049 75 K CA 3.050 59.277 56.287 -0.099 0.000 0.927 75 K CB -0.674 31.750 32.500 -0.126 0.000 0.713 75 K HN -0.569 7.566 8.250 -0.030 0.097 0.443 76 K N -2.589 117.381 120.400 -0.717 0.000 2.469 76 K HA 0.016 2.548 4.320 -2.980 0.000 0.201 76 K C -0.801 175.431 176.600 -0.614 0.000 1.028 76 K CA -0.760 54.735 56.287 -1.319 0.000 1.170 76 K CB -0.125 31.860 32.500 -0.858 0.000 0.874 76 K HN 0.032 8.042 8.250 -0.400 0.000 0.507 77 G N -2.167 106.440 108.800 -0.322 0.000 2.661 77 G HA2 -0.311 3.599 3.960 -0.083 0.000 0.685 77 G HA3 -0.311 3.618 3.960 -0.052 0.000 0.685 77 G C -2.602 172.288 174.900 -0.017 0.000 1.298 77 G CA -0.561 44.480 45.100 -0.097 0.000 0.855 77 G HN -0.291 7.629 8.290 -0.276 0.204 0.560 78 A N -1.246 121.509 122.820 -0.109 0.000 2.568 78 A HA 0.759 5.142 4.320 0.026 -0.047 0.291 78 A C -2.423 175.035 177.584 -0.211 0.000 1.159 78 A CA -0.607 51.361 52.037 -0.115 0.000 0.679 78 A CB 3.872 22.704 19.000 -0.280 0.000 1.285 78 A HN 0.305 8.325 8.150 -0.217 0.000 0.428 79 K N -4.559 115.731 120.400 -0.183 0.000 2.556 79 K HA 0.421 4.700 4.320 -0.219 -0.090 0.274 79 K C -2.268 174.235 176.600 -0.161 0.000 0.966 79 K CA -0.678 55.507 56.287 -0.170 0.000 0.865 79 K CB 3.356 35.801 32.500 -0.092 0.000 1.444 79 K HN 0.668 8.840 8.250 -0.131 0.000 0.433 80 L N -0.742 120.388 121.223 -0.155 0.000 2.598 80 L HA 0.063 4.326 4.340 -0.129 0.000 0.202 80 L C 0.839 177.699 176.870 -0.018 0.000 1.190 80 L CA -0.631 54.144 54.840 -0.110 0.000 0.869 80 L CB 1.023 43.010 42.059 -0.120 0.000 1.529 80 L HN 0.380 8.411 8.230 -0.155 0.106 0.520 81 L N -2.706 118.546 121.223 0.048 0.000 1.997 81 L HA -0.383 4.005 4.340 0.080 0.000 0.227 81 L C 1.046 178.023 176.870 0.178 0.000 1.087 81 L CA 3.401 58.314 54.840 0.121 0.000 0.797 81 L CB 0.119 42.291 42.059 0.188 0.000 0.902 81 L HN 0.333 8.589 8.230 0.042 0.000 0.441 82 H N -11.165 107.902 119.070 -0.006 0.000 3.540 82 H HA 0.121 4.670 4.556 -0.012 0.000 0.259 82 H C -0.732 174.584 175.328 -0.020 0.000 1.197 82 H CA -0.652 55.389 56.048 -0.010 0.000 1.136 82 H CB 0.506 30.266 29.762 -0.003 0.000 1.605 82 H HN -0.224 8.186 8.280 0.217 0.000 0.657 83 K N 1.348 121.601 120.400 -0.245 0.000 2.208 83 K HA 0.413 4.595 4.320 -0.229 0.000 0.247 83 K C -2.408 174.096 176.600 -0.160 0.000 0.953 83 K CA -3.141 52.999 56.287 -0.245 0.000 0.837 83 K CB 1.977 34.301 32.500 -0.294 0.000 1.131 83 K HN -0.338 7.808 8.250 -0.174 0.000 0.431 84 P HA 0.066 4.395 4.420 -0.151 0.000 0.274 84 P C -1.453 175.735 177.300 -0.186 0.000 1.231 84 P CA -0.409 62.598 63.100 -0.154 0.000 0.790 84 P CB 0.452 32.072 31.700 -0.133 0.000 0.951 85 I N -4.504 115.914 120.570 -0.252 0.000 3.042 85 I HA 0.746 4.877 4.170 -0.236 -0.102 0.310 85 I C -1.904 173.970 176.117 -0.405 0.000 1.117 85 I CA -1.996 59.109 61.300 -0.325 0.000 1.003 85 I CB 4.128 41.868 38.000 -0.434 0.000 1.228 85 I HN -0.558 7.492 8.210 -0.265 0.000 0.443 86 V N -5.020 114.669 119.914 -0.374 0.000 3.158 86 V HA 0.572 4.305 4.120 -0.645 0.000 0.311 86 V C -1.853 173.998 176.094 -0.404 0.000 1.181 86 V CA -2.836 59.228 62.300 -0.393 0.000 1.054 86 V CB 3.596 35.417 31.823 -0.002 0.000 1.085 86 V HN -0.592 7.438 8.190 -0.266 0.000 0.446 87 W N -1.263 120.127 121.300 0.150 0.000 2.351 87 W HA 0.507 5.473 4.660 0.186 -0.195 0.311 87 W C -0.101 176.667 176.519 0.414 0.000 1.168 87 W CA -1.446 56.025 57.345 0.209 0.000 1.200 87 W CB 1.377 30.906 29.460 0.115 0.000 1.221 87 W HN 0.345 8.433 8.180 -0.154 0.000 0.519 88 H N -1.506 117.829 119.070 0.442 0.000 2.797 88 H HA 0.624 5.484 4.556 0.508 0.000 0.372 88 H C -1.795 173.636 175.328 0.173 0.000 1.168 88 H CA -2.283 53.951 56.048 0.309 0.000 1.163 88 H CB 3.877 33.623 29.762 -0.027 0.000 1.778 88 H HN 0.221 8.848 8.280 0.578 0.000 0.551 89 I N -0.954 119.554 120.570 -0.104 0.000 2.571 89 I HA 0.214 4.172 4.170 -0.353 0.000 0.289 89 I C -0.750 175.266 176.117 -0.168 0.000 1.115 89 I CA -0.769 60.407 61.300 -0.207 0.000 1.045 89 I CB 3.089 41.033 38.000 -0.094 0.000 1.238 89 I HN 0.045 8.332 8.210 0.129 0.000 0.424 90 N N 6.233 124.796 118.700 -0.227 0.000 2.708 90 N HA -0.433 4.210 4.740 -0.161 0.000 0.249 90 N C -0.719 174.699 175.510 -0.154 0.000 1.097 90 N CA 1.319 54.279 53.050 -0.150 0.000 0.710 90 N CB -1.797 36.641 38.487 -0.082 0.000 1.032 90 N HN 0.629 8.825 8.380 -0.308 0.000 0.551 91 Q N -9.819 109.807 119.800 -0.290 0.000 2.460 91 Q HA -0.602 2.849 4.340 -1.482 0.000 0.248 91 Q C -2.122 173.861 176.000 -0.029 0.000 0.847 91 Q CA 1.565 57.027 55.803 -0.569 0.000 1.214 91 Q CB -2.549 25.924 28.738 -0.442 0.000 1.523 91 Q HN 0.131 8.210 8.270 -0.271 0.029 0.602 92 A N -4.618 118.312 122.820 0.184 0.000 2.486 92 A HA 0.561 5.247 4.320 0.609 0.000 0.289 92 A C -2.037 175.886 177.584 0.565 0.000 1.176 92 A CA -1.497 50.795 52.037 0.424 0.000 0.757 92 A CB 2.990 22.109 19.000 0.198 0.000 1.337 92 A HN -0.328 7.730 8.150 0.089 0.146 0.423 93 T N -1.645 113.150 114.554 0.403 0.000 2.895 93 T HA 0.603 5.162 4.350 0.348 0.000 0.283 93 T C -0.170 174.622 174.700 0.153 0.000 1.014 93 T CA -1.815 60.440 62.100 0.259 0.000 1.037 93 T CB 1.659 70.575 68.868 0.081 0.000 1.006 93 T HN 0.091 8.508 8.240 0.294 0.000 0.468 94 T N 1.313 115.952 114.554 0.142 0.000 2.887 94 T HA 0.402 4.782 4.350 0.050 0.000 0.292 94 T C 0.491 175.273 174.700 0.137 0.000 1.087 94 T CA -2.143 60.008 62.100 0.086 0.000 1.009 94 T CB 2.477 71.371 68.868 0.042 0.000 1.203 94 T HN 0.394 8.746 8.240 0.187 0.000 0.518 95 K N 0.587 121.050 120.400 0.105 0.000 2.160 95 K HA -0.326 4.146 4.320 0.253 0.000 0.206 95 K C 1.873 178.657 176.600 0.306 0.000 1.047 95 K CA 3.953 60.367 56.287 0.213 0.000 0.930 95 K CB -0.350 32.221 32.500 0.119 0.000 0.720 95 K HN 0.388 8.666 8.250 0.047 0.000 0.450 96 T N -1.451 113.209 114.554 0.176 0.000 2.622 96 T HA -0.258 4.195 4.350 0.171 0.000 0.266 96 T C 1.414 176.252 174.700 0.229 0.000 1.047 96 T CA 3.537 65.731 62.100 0.156 0.000 1.159 96 T CB -0.334 68.542 68.868 0.012 0.000 0.863 96 T HN 0.043 8.329 8.240 0.109 0.020 0.422 97 T N -0.348 114.344 114.554 0.229 0.000 3.100 97 T HA 0.057 4.577 4.350 0.282 0.000 0.253 97 T C 0.937 175.817 174.700 0.300 0.000 1.118 97 T CA 0.881 63.151 62.100 0.284 0.000 1.058 97 T CB 0.215 69.270 68.868 0.313 0.000 0.953 97 T HN -0.463 7.890 8.240 0.188 0.000 0.515 98 F N 4.391 124.418 119.950 0.128 0.000 2.060 98 F HA -0.296 4.268 4.527 0.062 0.000 0.295 98 F C 0.419 176.287 175.800 0.112 0.000 1.120 98 F CA 2.824 60.877 58.000 0.088 0.000 1.205 98 F CB -0.117 38.918 39.000 0.059 0.000 0.986 98 F HN -0.087 8.416 8.300 0.427 0.053 0.470 99 K N -1.605 118.525 120.400 -0.451 0.000 2.020 99 K HA -0.306 3.443 4.320 -0.951 0.000 0.212 99 K C -0.024 176.560 176.600 -0.026 0.000 1.050 99 K CA 4.767 60.769 56.287 -0.475 0.000 0.929 99 K CB -2.534 29.855 32.500 -0.184 0.000 0.714 99 K HN -0.608 7.592 8.250 -0.083 0.000 0.443 100 P HA -0.072 4.549 4.420 0.335 0.000 0.219 100 P C 1.474 178.896 177.300 0.203 0.000 1.150 100 P CA 2.300 65.522 63.100 0.204 0.000 0.814 100 P CB -0.146 31.555 31.700 0.002 0.000 0.787 101 N N -0.714 118.066 118.700 0.134 0.000 2.223 101 N HA -0.304 4.456 4.740 0.034 0.000 0.185 101 N C 1.402 176.934 175.510 0.037 0.000 1.016 101 N CA 3.458 56.554 53.050 0.077 0.000 0.863 101 N CB 0.209 38.750 38.487 0.091 0.000 0.983 101 N HN -0.215 8.158 8.380 0.139 0.090 0.429 102 T N -0.656 113.891 114.554 -0.011 0.000 2.803 102 T HA -0.259 4.032 4.350 -0.097 0.000 0.269 102 T C 1.699 176.282 174.700 -0.196 0.000 1.052 102 T CA 3.900 65.922 62.100 -0.130 0.000 1.136 102 T CB -0.737 67.983 68.868 -0.246 0.000 0.864 102 T HN -0.142 8.072 8.240 -0.042 0.000 0.467 103 W N 0.795 121.975 121.300 -0.200 0.000 2.358 103 W HA -0.191 4.316 4.660 -0.256 0.000 0.303 103 W C 1.996 178.378 176.519 -0.227 0.000 1.208 103 W CA 3.063 60.284 57.345 -0.206 0.000 1.274 103 W CB -0.668 28.725 29.460 -0.113 0.000 1.138 103 W HN -0.543 7.774 8.180 0.279 0.030 0.515 104 C N -1.012 118.316 119.300 0.047 0.000 2.413 104 C HA -0.509 3.920 4.460 -0.052 0.000 0.276 104 C C 1.960 176.889 174.990 -0.101 0.000 1.248 104 C CA 3.793 62.779 59.018 -0.053 0.000 1.742 104 C CB -0.819 26.868 27.740 -0.088 0.000 2.017 104 C HN -0.233 7.942 8.230 0.074 0.099 0.481 105 L N -1.426 119.716 121.223 -0.135 0.000 2.093 105 L HA -0.443 3.929 4.340 0.053 0.000 0.208 105 L C 2.070 178.591 176.870 -0.581 0.000 1.085 105 L CA 2.895 57.656 54.840 -0.131 0.000 0.755 105 L CB -0.450 41.588 42.059 -0.035 0.000 0.904 105 L HN -0.561 7.491 8.230 -0.118 0.107 0.435 106 R N -3.935 116.009 120.500 -0.926 0.000 2.285 106 R HA -0.331 2.438 4.340 -2.618 0.000 0.213 106 R C 1.948 178.007 176.300 -0.402 0.000 1.068 106 R CA 3.093 58.434 56.100 -1.266 0.000 1.004 106 R CB -0.599 29.107 30.300 -0.990 0.000 0.873 106 R HN -0.244 7.564 8.270 -0.619 0.091 0.467 107 C N -2.384 116.806 119.300 -0.183 0.000 2.504 107 C HA -0.147 4.323 4.460 0.015 0.000 0.279 107 C C 0.960 175.966 174.990 0.028 0.000 1.358 107 C CA 2.615 61.615 59.018 -0.029 0.000 1.747 107 C CB 0.240 27.964 27.740 -0.027 0.000 2.037 107 C HN -0.303 7.619 8.230 -0.205 0.185 0.503 108 L N -2.598 118.639 121.223 0.022 0.000 2.395 108 L HA -0.085 4.225 4.340 -0.049 0.000 0.218 108 L C 0.269 177.346 176.870 0.346 0.000 1.130 108 L CA 1.516 56.370 54.840 0.024 0.000 0.826 108 L CB -0.097 41.857 42.059 -0.175 0.000 0.941 108 L HN -0.677 7.433 8.230 -0.037 0.098 0.451 109 W N -3.048 118.446 121.300 0.324 0.000 2.187 109 W HA -0.256 4.767 4.660 0.542 -0.038 0.348 109 W C -0.463 176.173 176.519 0.196 0.000 1.282 109 W CA 0.418 57.977 57.345 0.356 0.000 1.271 109 W CB -0.209 29.413 29.460 0.271 0.000 1.170 109 W HN -0.625 7.774 8.180 0.421 0.034 0.583 110 S N -1.936 113.992 115.700 0.379 0.000 2.667 110 S HA 0.361 4.948 4.470 0.196 0.000 0.292 110 S C -1.160 173.531 174.600 0.152 0.000 1.126 110 S CA -1.155 57.173 58.200 0.213 0.000 0.881 110 S CB 3.106 66.402 63.200 0.160 0.000 1.132 110 S HN 0.087 8.609 8.310 0.352 0.000 0.492 111 T N -1.338 113.280 114.554 0.106 0.000 2.997 111 T HA 0.113 4.521 4.350 0.096 0.000 0.311 111 T C -0.539 174.189 174.700 0.047 0.000 1.079 111 T CA -0.547 61.602 62.100 0.082 0.000 0.982 111 T CB -0.298 68.616 68.868 0.077 0.000 1.032 111 T HN 0.252 8.550 8.240 0.096 0.000 0.581 112 K N 6.498 126.914 120.400 0.027 0.000 2.695 112 K HA 0.418 4.742 4.320 0.007 0.000 0.255 112 K C -2.625 173.965 176.600 -0.017 0.000 1.016 112 K CA -2.942 53.346 56.287 0.002 0.000 0.928 112 K CB 1.814 34.310 32.500 -0.008 0.000 1.235 112 K HN -0.234 8.033 8.250 0.027 0.000 0.467 113 P HA 0.132 4.537 4.420 -0.025 0.000 0.274 113 P C -1.045 176.237 177.300 -0.030 0.000 1.231 113 P CA -0.419 62.670 63.100 -0.019 0.000 0.790 113 P CB 1.353 33.049 31.700 -0.008 0.000 0.951 114 V N -3.539 116.353 119.914 -0.038 0.000 2.843 114 V HA 0.237 4.333 4.120 -0.041 0.000 0.366 114 V C 0.330 176.405 176.094 -0.032 0.000 1.283 114 V CA -1.755 60.520 62.300 -0.042 0.000 1.303 114 V CB -0.157 31.631 31.823 -0.059 0.000 1.418 114 V HN -0.198 7.969 8.190 -0.038 0.000 0.598 115 D N 2.782 123.168 120.400 -0.023 0.000 2.400 115 D HA -0.061 4.569 4.640 -0.017 0.000 0.242 115 D C -0.422 175.868 176.300 -0.017 0.000 1.077 115 D CA 1.115 55.105 54.000 -0.018 0.000 0.943 115 D CB -0.445 40.348 40.800 -0.012 0.000 0.882 115 D HN 0.490 8.764 8.370 -0.022 0.083 0.529 116 T N 0.000 114.541 114.554 -0.021 0.000 3.816 116 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 116 T CA 0.000 62.088 62.100 -0.021 0.000 1.349 116 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 116 T HN 0.000 8.081 8.240 -0.026 0.144 0.658