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 2nnc_1_B DATA FIRST_RESID 1 DATA SEQUENCE SWSEKAFSAS KLDDAIAAKF GSLPIQESTA IQIKAPEIAE NGAFVPVTVA DATA SEQUENCE TSIPGATNIS IFTPANFSPM VASFDVLPRM KPEVSLRMRM AKTENLVVVV DATA SEQUENCE QAGGKLYRAV REVKV 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 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1 S C 0.000 174.689 174.600 0.149 0.000 1.055 1 S CA 0.000 58.270 58.200 0.116 0.000 1.107 1 S CB 0.000 63.271 63.200 0.118 0.000 0.593 2 W N 3.291 124.608 121.300 0.028 0.000 2.355 2 W HA -0.107 4.554 4.660 0.000 0.000 0.309 2 W C 2.280 178.824 176.519 0.041 0.000 1.206 2 W CA 2.585 59.948 57.345 0.029 0.000 1.284 2 W CB -0.781 28.692 29.460 0.020 0.000 1.145 2 W HN 0.552 8.732 8.180 0.000 0.000 0.502 3 S N 0.765 116.555 115.700 0.150 0.000 2.383 3 S HA -0.209 4.261 4.470 0.001 0.000 0.227 3 S C 1.971 176.590 174.600 0.032 0.000 1.026 3 S CA 2.058 60.294 58.200 0.060 0.000 0.981 3 S CB -0.909 62.350 63.200 0.099 0.000 0.818 3 S HN 0.388 8.698 8.310 0.000 0.000 0.472 4 E N 1.745 121.979 120.200 0.057 0.000 2.110 4 E HA -0.082 4.268 4.350 0.001 0.000 0.193 4 E C 1.919 178.548 176.600 0.048 0.000 0.988 4 E CA 1.519 57.980 56.400 0.102 0.000 0.804 4 E CB -0.855 28.898 29.700 0.088 0.000 0.745 4 E HN 0.834 9.194 8.360 0.000 0.000 0.458 5 K N -0.436 119.920 120.400 -0.074 0.000 2.025 5 K HA 0.101 4.422 4.320 0.001 0.000 0.207 5 K C 2.661 179.120 176.600 -0.234 0.000 1.049 5 K CA 0.931 57.109 56.287 -0.182 0.000 0.933 5 K CB -0.184 32.137 32.500 -0.299 0.000 0.714 5 K HN 0.345 8.595 8.250 0.000 0.000 0.438 6 A N 1.083 123.718 122.820 -0.308 0.000 1.940 6 A HA -0.202 4.118 4.320 0.001 0.000 0.219 6 A C 1.977 179.537 177.584 -0.040 0.000 1.176 6 A CA 1.323 53.217 52.037 -0.238 0.000 0.631 6 A CB -0.650 18.215 19.000 -0.225 0.000 0.814 6 A HN 0.367 8.517 8.150 0.000 0.000 0.446 7 F N 2.075 121.949 119.950 -0.128 0.000 2.084 7 F HA -0.155 4.372 4.527 0.000 0.000 0.296 7 F C 2.752 178.510 175.800 -0.070 0.000 1.111 7 F CA 1.946 59.900 58.000 -0.076 0.000 1.224 7 F CB -0.828 38.142 39.000 -0.051 0.000 0.991 7 F HN 0.303 8.603 8.300 0.000 0.000 0.471 8 S N 0.655 116.189 115.700 -0.276 0.000 2.423 8 S HA -0.032 4.438 4.470 0.001 0.000 0.231 8 S C 2.227 176.679 174.600 -0.248 0.000 1.014 8 S CA 0.686 58.666 58.200 -0.367 0.000 0.965 8 S CB -1.145 61.931 63.200 -0.206 0.000 0.785 8 S HN 0.461 8.771 8.310 0.000 0.000 0.495 9 A N 1.760 124.467 122.820 -0.188 0.000 1.898 9 A HA -0.011 4.309 4.320 0.001 0.000 0.216 9 A C 2.465 179.960 177.584 -0.148 0.000 1.181 9 A CA 1.837 53.777 52.037 -0.161 0.000 0.620 9 A CB -1.390 17.511 19.000 -0.165 0.000 0.819 9 A HN 0.607 8.757 8.150 0.000 0.000 0.442 10 S N -0.536 115.085 115.700 -0.132 0.000 2.368 10 S HA -0.185 4.286 4.470 0.001 0.000 0.224 10 S C 2.045 176.568 174.600 -0.129 0.000 1.029 10 S CA 1.789 59.932 58.200 -0.095 0.000 0.988 10 S CB -0.327 62.858 63.200 -0.024 0.000 0.838 10 S HN 0.569 8.879 8.310 0.000 0.000 0.462 11 K N 0.295 120.560 120.400 -0.224 0.000 2.032 11 K HA -0.126 4.194 4.320 0.001 0.000 0.209 11 K C 2.102 178.607 176.600 -0.158 0.000 1.048 11 K CA 1.631 57.781 56.287 -0.228 0.000 0.927 11 K CB -0.490 31.773 32.500 -0.394 0.000 0.712 11 K HN 0.341 8.591 8.250 0.000 0.000 0.441 12 L N 1.865 122.983 121.223 -0.176 0.000 2.012 12 L HA -0.238 4.102 4.340 0.001 0.000 0.210 12 L C 1.470 178.207 176.870 -0.223 0.000 1.073 12 L CA 1.990 56.711 54.840 -0.199 0.000 0.748 12 L CB -0.488 41.453 42.059 -0.196 0.000 0.891 12 L HN 0.144 8.374 8.230 0.000 0.000 0.431 13 D N -0.144 120.158 120.400 -0.164 0.000 2.116 13 D HA -0.210 4.430 4.640 0.001 0.000 0.193 13 D C 1.829 178.070 176.300 -0.098 0.000 0.998 13 D CA 1.703 55.626 54.000 -0.129 0.000 0.836 13 D CB -0.383 40.363 40.800 -0.091 0.000 0.951 13 D HN 0.437 8.807 8.370 0.000 0.000 0.449 14 D N 0.170 120.523 120.400 -0.077 0.000 2.123 14 D HA -0.094 4.546 4.640 0.001 0.000 0.196 14 D C 1.987 178.271 176.300 -0.026 0.000 0.992 14 D CA 1.499 55.474 54.000 -0.041 0.000 0.833 14 D CB -0.380 40.401 40.800 -0.032 0.000 0.954 14 D HN 0.193 8.563 8.370 0.000 0.000 0.455 15 A N 0.272 123.069 122.820 -0.039 0.000 1.898 15 A HA -0.093 4.227 4.320 0.001 0.000 0.216 15 A C 2.306 179.921 177.584 0.051 0.000 1.181 15 A CA 0.818 52.882 52.037 0.045 0.000 0.620 15 A CB -0.642 18.435 19.000 0.128 0.000 0.819 15 A HN 0.195 8.345 8.150 0.000 0.000 0.442 16 I N -0.298 120.189 120.570 -0.137 0.000 2.315 16 I HA -0.235 3.935 4.170 0.001 0.000 0.248 16 I C 2.942 179.139 176.117 0.133 0.000 1.117 16 I CA 0.907 62.193 61.300 -0.022 0.000 1.404 16 I CB -0.285 37.607 38.000 -0.181 0.000 1.071 16 I HN 0.349 8.559 8.210 0.000 0.000 0.419 17 A N 0.842 123.686 122.820 0.040 0.000 1.877 17 A HA -0.179 4.142 4.320 0.001 0.000 0.216 17 A C 2.551 180.164 177.584 0.049 0.000 1.186 17 A CA 1.895 53.961 52.037 0.049 0.000 0.620 17 A CB -0.882 18.125 19.000 0.012 0.000 0.822 17 A HN 0.417 8.567 8.150 0.000 0.000 0.443 18 A N -0.313 122.526 122.820 0.032 0.000 1.933 18 A HA -0.150 4.171 4.320 0.001 0.000 0.218 18 A C 2.071 179.647 177.584 -0.013 0.000 1.175 18 A CA 2.418 54.464 52.037 0.016 0.000 0.628 18 A CB -0.342 18.670 19.000 0.020 0.000 0.814 18 A HN 0.495 8.645 8.150 0.000 0.000 0.444 19 K N -1.112 119.270 120.400 -0.030 0.000 2.044 19 K HA 0.081 4.402 4.320 0.001 0.000 0.204 19 K C 0.973 177.379 176.600 -0.324 0.000 1.049 19 K CA 1.577 57.721 56.287 -0.237 0.000 0.945 19 K CB -0.426 31.840 32.500 -0.390 0.000 0.724 19 K HN 0.361 8.611 8.250 0.000 0.000 0.440 20 F N -0.239 119.748 119.950 0.062 0.000 2.720 20 F HA 0.413 4.940 4.527 0.001 0.000 0.301 20 F C 1.016 176.826 175.800 0.016 0.000 1.103 20 F CA 0.323 58.347 58.000 0.040 0.000 1.291 20 F CB 0.802 39.827 39.000 0.041 0.000 1.086 20 F HN 0.280 8.580 8.300 0.000 0.000 0.592 21 G N 0.070 108.963 108.800 0.155 0.000 2.685 21 G HA2 -0.188 3.772 3.960 0.001 0.000 0.387 21 G HA3 -0.188 3.772 3.960 0.001 0.000 0.387 21 G C -0.075 174.873 174.900 0.079 0.000 1.324 21 G CA -0.567 44.588 45.100 0.092 0.000 0.878 21 G HN -0.029 8.261 8.290 0.000 0.000 0.527 22 S N 0.639 116.364 115.700 0.041 0.000 3.697 22 S HA 0.398 4.868 4.470 0.001 0.000 0.207 22 S C 0.753 175.356 174.600 0.004 0.000 1.459 22 S CA -0.082 58.129 58.200 0.018 0.000 1.122 22 S CB -0.509 62.695 63.200 0.007 0.000 1.311 22 S HN 0.506 8.816 8.310 0.000 0.000 0.487 23 L N 2.847 124.073 121.223 0.005 0.000 2.334 23 L HA 0.410 4.750 4.340 0.001 0.000 0.277 23 L C -1.968 174.859 176.870 -0.072 0.000 1.075 23 L CA -2.298 52.523 54.840 -0.031 0.000 0.804 23 L CB 0.772 42.811 42.059 -0.034 0.000 1.174 23 L HN 0.148 8.378 8.230 0.000 0.000 0.438 24 P HA 0.156 4.576 4.420 0.000 0.000 0.269 24 P C -0.737 176.462 177.300 -0.167 0.000 1.209 24 P CA -0.143 62.893 63.100 -0.108 0.000 0.776 24 P CB 0.687 32.329 31.700 -0.096 0.000 0.876 25 I N 1.543 122.012 120.570 -0.168 0.000 2.608 25 I HA 0.434 4.604 4.170 0.001 0.000 0.295 25 I C 0.266 176.269 176.117 -0.190 0.000 1.049 25 I CA -0.793 60.379 61.300 -0.215 0.000 1.063 25 I CB 1.284 39.180 38.000 -0.174 0.000 1.248 25 I HN 0.584 8.794 8.210 0.000 0.000 0.424 26 Q N 1.910 121.566 119.800 -0.239 0.000 2.416 26 Q HA 0.683 5.023 4.340 0.001 0.000 0.279 26 Q C -1.138 174.823 176.000 -0.065 0.000 1.101 26 Q CA -0.880 54.836 55.803 -0.144 0.000 0.830 26 Q CB 2.254 30.901 28.738 -0.152 0.000 1.402 26 Q HN 0.591 8.861 8.270 0.000 0.000 0.445 27 E N 0.876 121.068 120.200 -0.013 0.000 2.313 27 E HA 0.388 4.739 4.350 0.001 0.000 0.272 27 E C -1.095 175.548 176.600 0.072 0.000 1.038 27 E CA -0.264 56.150 56.400 0.024 0.000 0.863 27 E CB 1.845 31.552 29.700 0.012 0.000 1.060 27 E HN 0.565 8.925 8.360 0.000 0.000 0.402 28 S N 0.173 115.923 115.700 0.083 0.000 2.548 28 S HA 0.298 4.768 4.470 0.001 0.000 0.276 28 S C 0.238 174.867 174.600 0.048 0.000 1.129 28 S CA -0.576 57.680 58.200 0.092 0.000 0.931 28 S CB 1.062 64.348 63.200 0.145 0.000 1.068 28 S HN 0.358 8.668 8.310 0.000 0.000 0.480 29 T N 2.791 117.364 114.554 0.031 0.000 3.100 29 T HA 0.175 4.525 4.350 0.001 0.000 0.253 29 T C 1.122 175.824 174.700 0.003 0.000 1.118 29 T CA 0.578 62.688 62.100 0.016 0.000 1.058 29 T CB 0.054 68.929 68.868 0.012 0.000 0.953 29 T HN 0.654 8.894 8.240 0.000 0.000 0.515 30 A N 1.490 124.305 122.820 -0.008 0.000 2.648 30 A HA 0.518 4.838 4.320 0.001 0.000 0.269 30 A C 0.277 177.843 177.584 -0.030 0.000 1.392 30 A CA -0.160 51.856 52.037 -0.035 0.000 1.019 30 A CB -0.752 18.199 19.000 -0.081 0.000 1.009 30 A HN 0.518 8.668 8.150 0.000 0.000 0.565 31 I N -0.309 120.259 120.570 -0.003 0.000 2.534 31 I HA 0.262 4.432 4.170 0.001 0.000 0.288 31 I C -1.183 174.940 176.117 0.010 0.000 1.077 31 I CA -0.647 60.658 61.300 0.009 0.000 1.051 31 I CB 2.368 40.389 38.000 0.034 0.000 1.234 31 I HN 0.116 8.326 8.210 0.000 0.000 0.425 32 Q N 6.561 126.364 119.800 0.004 0.000 2.333 32 Q HA 0.660 5.000 4.340 0.001 0.000 0.265 32 Q C -1.084 174.917 176.000 0.002 0.000 0.989 32 Q CA -0.078 55.725 55.803 0.001 0.000 0.842 32 Q CB 2.323 31.057 28.738 -0.007 0.000 1.262 32 Q HN 0.486 8.756 8.270 0.000 0.000 0.451 33 I N 2.204 122.779 120.570 0.007 0.000 2.410 33 I HA 0.395 4.565 4.170 0.001 0.000 0.286 33 I C -0.467 175.653 176.117 0.005 0.000 1.009 33 I CA -0.771 60.534 61.300 0.008 0.000 1.111 33 I CB 1.390 39.401 38.000 0.019 0.000 1.262 33 I HN 0.267 8.477 8.210 0.000 0.000 0.443 34 K N 5.708 126.108 120.400 -0.001 0.000 2.274 34 K HA 0.897 5.218 4.320 0.001 0.000 0.262 34 K C -0.822 175.780 176.600 0.002 0.000 0.961 34 K CA -0.626 55.660 56.287 -0.000 0.000 0.833 34 K CB 2.628 35.124 32.500 -0.006 0.000 1.102 34 K HN 0.722 8.972 8.250 0.000 0.000 0.436 35 A N 3.645 126.469 122.820 0.007 0.000 2.612 35 A HA 0.556 4.876 4.320 0.001 0.000 0.293 35 A C -2.860 174.731 177.584 0.012 0.000 1.075 35 A CA -1.407 50.637 52.037 0.011 0.000 0.680 35 A CB 0.881 19.890 19.000 0.016 0.000 1.279 35 A HN 0.423 8.573 8.150 0.000 0.000 0.411 36 P HA 0.320 4.740 4.420 0.000 0.000 0.266 36 P C 1.161 178.470 177.300 0.014 0.000 1.186 36 P CA 1.096 64.204 63.100 0.015 0.000 0.767 36 P CB 0.501 32.212 31.700 0.018 0.000 0.820 37 E N 1.893 122.100 120.200 0.012 0.000 2.028 37 E HA -0.022 4.328 4.350 0.001 0.000 0.190 37 E C 1.110 177.718 176.600 0.013 0.000 0.984 37 E CA 1.805 58.213 56.400 0.012 0.000 0.800 37 E CB -0.608 29.099 29.700 0.011 0.000 0.758 37 E HN 0.516 8.876 8.360 0.000 0.000 0.448 38 I N -4.505 116.072 120.570 0.012 0.000 2.910 38 I HA 0.987 5.157 4.170 0.001 0.000 0.310 38 I C 0.016 176.141 176.117 0.013 0.000 1.043 38 I CA -1.150 60.157 61.300 0.012 0.000 1.053 38 I CB 0.875 38.881 38.000 0.010 0.000 1.242 38 I HN 0.906 9.116 8.210 0.000 0.000 0.452 39 A N 0.779 123.606 122.820 0.012 0.000 2.593 39 A HA 0.942 5.262 4.320 0.001 0.000 0.290 39 A C -0.186 177.402 177.584 0.007 0.000 1.126 39 A CA -0.156 51.888 52.037 0.012 0.000 0.695 39 A CB 0.654 19.663 19.000 0.015 0.000 1.290 39 A HN 2.087 10.237 8.150 0.000 0.000 0.414 40 E N -0.522 119.681 120.200 0.005 0.000 2.366 40 E HA 0.476 4.826 4.350 0.001 0.000 0.266 40 E C 0.262 176.854 176.600 -0.013 0.000 1.051 40 E CA -0.052 56.346 56.400 -0.002 0.000 0.884 40 E CB -0.213 29.487 29.700 -0.001 0.000 1.006 40 E HN 1.976 10.336 8.360 0.000 0.000 0.417 41 N N 0.535 119.225 118.700 -0.015 0.000 2.416 41 N HA 0.466 5.206 4.740 0.001 0.000 0.271 41 N C 1.252 176.738 175.510 -0.040 0.000 1.245 41 N CA 0.482 53.519 53.050 -0.022 0.000 0.940 41 N CB -0.046 38.431 38.487 -0.016 0.000 1.175 41 N HN 1.995 10.375 8.380 0.000 0.000 0.483 42 G N -1.040 107.726 108.800 -0.057 0.000 2.142 42 G HA2 0.299 4.259 3.960 0.001 0.000 0.225 42 G HA3 0.299 4.259 3.960 0.001 0.000 0.225 42 G C 0.256 175.066 174.900 -0.151 0.000 1.015 42 G CA 0.534 45.578 45.100 -0.093 0.000 0.716 42 G HN 1.867 10.157 8.290 0.000 0.000 0.508 43 A N -0.867 121.871 122.820 -0.138 0.000 2.389 43 A HA 0.913 5.233 4.320 0.001 0.000 0.293 43 A C -0.262 177.213 177.584 -0.181 0.000 1.186 43 A CA -0.953 50.982 52.037 -0.170 0.000 0.828 43 A CB 0.932 19.903 19.000 -0.049 0.000 1.369 43 A HN 0.621 8.771 8.150 0.000 0.000 0.446 44 F N 0.343 120.292 119.950 -0.002 0.000 2.456 44 F HA 0.423 4.951 4.527 0.001 0.000 0.358 44 F C 0.138 175.936 175.800 -0.004 0.000 1.095 44 F CA 0.104 58.102 58.000 -0.003 0.000 1.216 44 F CB 1.343 40.340 39.000 -0.005 0.000 1.125 44 F HN 0.148 8.448 8.300 0.000 0.000 0.549 45 V N 5.813 125.853 119.914 0.209 0.000 2.357 45 V HA 0.294 4.415 4.120 0.001 0.000 0.284 45 V C -2.106 174.042 176.094 0.089 0.000 1.018 45 V CA -2.055 60.311 62.300 0.110 0.000 0.841 45 V CB 1.362 33.226 31.823 0.068 0.000 0.991 45 V HN 0.490 8.680 8.190 0.000 0.000 0.437 46 P HA 0.255 4.675 4.420 0.000 0.000 0.276 46 P C -0.863 176.445 177.300 0.014 0.000 1.235 46 P CA 0.051 63.164 63.100 0.022 0.000 0.772 46 P CB 1.417 33.122 31.700 0.008 0.000 0.871 47 V N 3.804 123.719 119.914 0.002 0.000 2.656 47 V HA 0.481 4.602 4.120 0.001 0.000 0.307 47 V C 0.143 176.224 176.094 -0.022 0.000 1.051 47 V CA -0.297 62.002 62.300 -0.002 0.000 0.893 47 V CB 2.282 34.108 31.823 0.005 0.000 0.999 47 V HN 0.510 8.700 8.190 0.000 0.000 0.426 48 T N 3.529 118.070 114.554 -0.023 0.000 2.848 48 T HA 0.688 5.039 4.350 0.001 0.000 0.285 48 T C -0.740 173.940 174.700 -0.034 0.000 0.995 48 T CA -0.460 61.617 62.100 -0.039 0.000 0.970 48 T CB 1.798 70.644 68.868 -0.038 0.000 0.976 48 T HN 0.383 8.623 8.240 0.000 0.000 0.441 49 V N 2.074 121.957 119.914 -0.051 0.000 2.588 49 V HA 0.934 5.054 4.120 0.001 0.000 0.304 49 V C -0.134 175.926 176.094 -0.056 0.000 1.042 49 V CA -0.712 61.566 62.300 -0.038 0.000 0.877 49 V CB 1.560 33.370 31.823 -0.021 0.000 0.996 49 V HN 1.135 9.325 8.190 0.000 0.000 0.425 50 A N 2.867 125.668 122.820 -0.032 0.000 2.530 50 A HA 0.996 5.316 4.320 0.001 0.000 0.288 50 A C -0.546 177.034 177.584 -0.006 0.000 1.172 50 A CA -0.639 51.381 52.037 -0.029 0.000 0.733 50 A CB 2.420 21.401 19.000 -0.032 0.000 1.320 50 A HN 0.797 8.947 8.150 0.000 0.000 0.419 51 T N -0.947 113.605 114.554 -0.003 0.000 2.889 51 T HA 0.518 4.869 4.350 0.001 0.000 0.315 51 T C -0.050 174.636 174.700 -0.023 0.000 1.291 51 T CA 0.360 62.454 62.100 -0.010 0.000 1.028 51 T CB 1.289 70.155 68.868 -0.003 0.000 1.235 51 T HN 1.652 9.892 8.240 0.000 0.000 0.491 52 S N 2.589 118.262 115.700 -0.045 0.000 2.664 52 S HA 0.406 4.877 4.470 0.001 0.000 0.245 52 S C 0.300 174.846 174.600 -0.089 0.000 1.019 52 S CA -0.495 57.675 58.200 -0.051 0.000 0.996 52 S CB -0.670 62.505 63.200 -0.041 0.000 0.878 52 S HN 0.646 8.956 8.310 0.000 0.000 0.493 53 I N 3.101 123.590 120.570 -0.134 0.000 2.471 53 I HA 0.219 4.389 4.170 0.001 0.000 0.286 53 I C -1.183 174.846 176.117 -0.146 0.000 1.079 53 I CA -2.156 59.005 61.300 -0.233 0.000 1.398 53 I CB 0.865 38.610 38.000 -0.425 0.000 1.403 53 I HN 0.081 8.291 8.210 0.000 0.000 0.530 54 P HA -0.155 4.265 4.420 0.000 0.000 0.208 54 P C 1.017 178.295 177.300 -0.037 0.000 1.180 54 P CA 1.107 64.170 63.100 -0.062 0.000 0.935 54 P CB -0.002 31.669 31.700 -0.049 0.000 0.785 55 G N -0.813 107.971 108.800 -0.028 0.000 3.709 55 G HA2 0.382 4.342 3.960 0.001 0.000 0.272 55 G HA3 0.382 4.342 3.960 0.001 0.000 0.272 55 G C 0.102 175.007 174.900 0.008 0.000 1.259 55 G CA 0.010 45.109 45.100 -0.002 0.000 1.512 55 G HN 0.464 8.754 8.290 0.000 0.000 0.625 56 A N 0.778 123.599 122.820 0.001 0.000 2.444 56 A HA 0.487 4.807 4.320 0.001 0.000 0.273 56 A C 1.474 179.088 177.584 0.049 0.000 1.136 56 A CA 0.537 52.590 52.037 0.027 0.000 0.799 56 A CB 0.266 19.279 19.000 0.021 0.000 1.081 56 A HN 0.549 8.699 8.150 0.000 0.000 0.509 57 T N -0.566 114.022 114.554 0.058 0.000 2.985 57 T HA 0.197 4.547 4.350 0.001 0.000 0.254 57 T C 0.375 175.092 174.700 0.028 0.000 1.021 57 T CA 0.063 62.180 62.100 0.029 0.000 0.957 57 T CB -0.087 68.797 68.868 0.026 0.000 1.047 57 T HN 0.631 8.871 8.240 0.000 0.000 0.511 58 N N 0.558 119.326 118.700 0.113 0.000 2.324 58 N HA 0.424 5.164 4.740 0.001 0.000 0.285 58 N C -1.961 173.699 175.510 0.250 0.000 1.076 58 N CA -0.544 52.606 53.050 0.166 0.000 0.864 58 N CB 2.259 40.901 38.487 0.259 0.000 1.632 58 N HN 0.207 8.587 8.380 0.000 0.000 0.478 59 I N 1.785 122.525 120.570 0.284 0.000 2.410 59 I HA 0.265 4.436 4.170 0.001 0.000 0.286 59 I C -0.254 176.007 176.117 0.239 0.000 1.009 59 I CA -0.443 61.023 61.300 0.277 0.000 1.111 59 I CB 1.839 39.993 38.000 0.257 0.000 1.262 59 I HN 0.277 8.487 8.210 0.000 0.000 0.443 60 S N 6.650 122.508 115.700 0.263 0.000 2.503 60 S HA 0.685 5.155 4.470 0.001 0.000 0.301 60 S C -0.410 174.167 174.600 -0.039 0.000 1.087 60 S CA -0.552 57.686 58.200 0.062 0.000 1.042 60 S CB 1.798 65.064 63.200 0.110 0.000 1.043 60 S HN 0.355 8.665 8.310 0.000 0.000 0.489 61 I N 3.082 123.463 120.570 -0.316 0.000 2.418 61 I HA 0.458 4.628 4.170 0.001 0.000 0.287 61 I C -1.448 174.429 176.117 -0.400 0.000 1.008 61 I CA -0.469 60.724 61.300 -0.179 0.000 1.104 61 I CB 1.245 39.199 38.000 -0.076 0.000 1.264 61 I HN 0.471 8.681 8.210 0.000 0.000 0.438 62 F N 2.700 122.675 119.950 0.040 0.000 2.508 62 F HA 0.439 4.966 4.527 0.001 0.000 0.325 62 F C 0.474 176.277 175.800 0.005 0.000 1.090 62 F CA -0.758 57.254 58.000 0.020 0.000 0.945 62 F CB 2.252 41.266 39.000 0.023 0.000 1.156 62 F HN 0.313 8.613 8.300 0.000 0.000 0.463 63 T N 0.397 115.043 114.554 0.154 0.000 3.390 63 T HA 0.244 4.595 4.350 0.001 0.000 0.351 63 T C -2.219 172.511 174.700 0.051 0.000 1.759 63 T CA -1.951 60.196 62.100 0.079 0.000 1.561 63 T CB 0.672 69.564 68.868 0.041 0.000 1.011 63 T HN 0.186 8.426 8.240 0.000 0.000 0.689 64 P HA -0.286 4.134 4.420 0.000 0.000 0.219 64 P C 1.784 179.032 177.300 -0.087 0.000 1.161 64 P CA 1.932 65.012 63.100 -0.033 0.000 0.909 64 P CB -0.112 31.549 31.700 -0.065 0.000 0.793 65 A N -0.943 121.841 122.820 -0.060 0.000 1.972 65 A HA -0.158 4.162 4.320 0.001 0.000 0.219 65 A C 1.166 178.729 177.584 -0.035 0.000 1.169 65 A CA 1.012 53.014 52.037 -0.058 0.000 0.635 65 A CB -1.484 17.510 19.000 -0.010 0.000 0.810 65 A HN 0.369 8.519 8.150 0.000 0.000 0.446 66 N N -2.533 116.157 118.700 -0.016 0.000 2.503 66 N HA 0.387 5.128 4.740 0.001 0.000 0.267 66 N C 1.037 176.548 175.510 0.000 0.000 1.214 66 N CA 0.201 53.253 53.050 0.003 0.000 0.959 66 N CB 0.260 38.752 38.487 0.009 0.000 1.142 66 N HN 0.230 8.610 8.380 0.000 0.000 0.455 67 F N -0.103 119.858 119.950 0.018 0.000 2.111 67 F HA -0.157 4.371 4.527 0.001 0.000 0.300 67 F C 1.537 177.345 175.800 0.015 0.000 1.088 67 F CA 1.369 59.384 58.000 0.025 0.000 1.243 67 F CB -0.445 38.573 39.000 0.029 0.000 0.996 67 F HN 0.493 8.793 8.300 0.000 0.000 0.483 68 S N 0.322 116.030 115.700 0.012 0.000 2.530 68 S HA 0.517 4.988 4.470 0.001 0.000 0.322 68 S C -1.215 173.397 174.600 0.020 0.000 1.085 68 S CA -0.938 57.270 58.200 0.013 0.000 1.096 68 S CB 1.549 64.754 63.200 0.008 0.000 0.988 68 S HN 0.168 8.478 8.310 0.000 0.000 0.466 69 P HA -0.009 4.411 4.420 0.000 0.000 0.218 69 P C 0.557 177.930 177.300 0.121 0.000 1.152 69 P CA 0.503 63.659 63.100 0.094 0.000 0.826 69 P CB 0.060 31.836 31.700 0.125 0.000 0.790 70 M N 0.933 120.574 119.600 0.070 0.000 2.156 70 M HA 0.110 4.590 4.480 0.001 0.000 0.345 70 M C 0.675 176.871 176.300 -0.173 0.000 1.398 70 M CA -0.056 55.124 55.300 -0.199 0.000 1.148 70 M CB 1.125 33.563 32.600 -0.269 0.000 1.663 70 M HN -0.288 8.002 8.290 0.000 0.000 0.464 71 V N 4.973 124.770 119.914 -0.195 0.000 3.174 71 V HA 0.430 4.550 4.120 0.001 0.000 0.254 71 V C 0.325 176.355 176.094 -0.107 0.000 1.120 71 V CA 1.289 63.526 62.300 -0.104 0.000 1.114 71 V CB 0.479 32.267 31.823 -0.058 0.000 0.756 71 V HN 0.922 9.112 8.190 0.000 0.000 0.467 72 A N -1.191 121.529 122.820 -0.166 0.000 2.599 72 A HA 0.711 5.032 4.320 0.001 0.000 0.294 72 A C -0.809 176.693 177.584 -0.138 0.000 1.055 72 A CA 0.082 52.053 52.037 -0.110 0.000 0.683 72 A CB 1.634 20.598 19.000 -0.059 0.000 1.278 72 A HN 0.134 8.284 8.150 0.000 0.000 0.412 73 S N 0.263 115.929 115.700 -0.056 0.000 2.668 73 S HA 0.645 5.115 4.470 0.001 0.000 0.277 73 S C -1.954 172.700 174.600 0.090 0.000 1.170 73 S CA -0.284 57.900 58.200 -0.025 0.000 0.994 73 S CB 0.645 63.779 63.200 -0.110 0.000 1.051 73 S HN 1.417 9.727 8.310 0.000 0.000 0.484 74 F N 4.418 124.353 119.950 -0.025 0.000 2.375 74 F HA 0.530 5.057 4.527 0.001 0.000 0.361 74 F C -0.591 175.218 175.800 0.016 0.000 1.117 74 F CA -0.852 57.144 58.000 -0.006 0.000 1.037 74 F CB 0.836 39.835 39.000 -0.000 0.000 1.192 74 F HN 0.430 8.730 8.300 0.000 0.000 0.452 75 D N 4.986 125.070 120.400 -0.527 0.000 2.210 75 D HA 0.493 5.134 4.640 0.001 0.000 0.249 75 D C -0.907 174.917 176.300 -0.793 0.000 1.078 75 D CA 0.133 53.848 54.000 -0.475 0.000 0.875 75 D CB 2.349 42.994 40.800 -0.258 0.000 1.175 75 D HN 0.410 8.780 8.370 0.000 0.000 0.440 76 V N 2.547 122.158 119.914 -0.505 0.000 3.120 76 V HA 0.334 4.454 4.120 0.001 0.000 0.303 76 V C -1.016 174.993 176.094 -0.141 0.000 1.238 76 V CA -0.815 61.258 62.300 -0.377 0.000 1.008 76 V CB 2.157 33.779 31.823 -0.335 0.000 1.064 76 V HN 0.421 8.611 8.190 0.000 0.000 0.434 77 L N 6.488 127.663 121.223 -0.081 0.000 2.461 77 L HA 0.378 4.719 4.340 0.001 0.000 0.272 77 L C -1.902 174.964 176.870 -0.006 0.000 1.197 77 L CA -1.363 53.457 54.840 -0.034 0.000 0.836 77 L CB 0.590 42.636 42.059 -0.020 0.000 1.105 77 L HN 0.528 8.758 8.230 0.000 0.000 0.477 78 P HA 0.044 4.464 4.420 0.000 0.000 0.272 78 P C -0.149 177.161 177.300 0.017 0.000 1.240 78 P CA -0.369 62.739 63.100 0.013 0.000 0.791 78 P CB 0.715 32.420 31.700 0.008 0.000 0.978 79 R N -0.625 119.887 120.500 0.019 0.000 3.525 79 R HA -0.149 4.192 4.340 0.001 0.000 0.276 79 R C 0.955 177.269 176.300 0.024 0.000 1.116 79 R CA 1.456 57.565 56.100 0.016 0.000 0.745 79 R CB -3.298 27.007 30.300 0.008 0.000 1.185 79 R HN 0.647 8.917 8.270 0.000 0.000 0.454 80 M N -0.408 119.216 119.600 0.041 0.000 2.484 80 M HA 0.226 4.707 4.480 0.001 0.000 0.307 80 M C 0.424 176.755 176.300 0.052 0.000 1.149 80 M CA -0.101 55.228 55.300 0.049 0.000 0.972 80 M CB 0.511 33.152 32.600 0.068 0.000 1.400 80 M HN 0.208 8.498 8.290 0.000 0.000 0.508 81 K N 1.564 121.989 120.400 0.041 0.000 3.490 81 K HA -0.138 4.182 4.320 0.001 0.000 0.273 81 K C -2.337 174.278 176.600 0.026 0.000 0.916 81 K CA 0.004 56.306 56.287 0.026 0.000 0.718 81 K CB -1.536 30.970 32.500 0.010 0.000 1.477 81 K HN 0.320 8.570 8.250 0.000 0.000 0.452 82 P HA 0.103 4.523 4.420 0.000 0.000 0.275 82 P C -0.717 176.535 177.300 -0.081 0.000 1.227 82 P CA 0.082 63.193 63.100 0.018 0.000 0.781 82 P CB 1.103 32.919 31.700 0.193 0.000 0.906 83 E N 1.477 121.582 120.200 -0.157 0.000 2.256 83 E HA 0.477 4.827 4.350 0.001 0.000 0.268 83 E C -1.878 174.560 176.600 -0.271 0.000 0.877 83 E CA -0.954 55.344 56.400 -0.170 0.000 0.757 83 E CB 2.056 31.695 29.700 -0.101 0.000 1.183 83 E HN 0.135 8.495 8.360 0.000 0.000 0.418 84 V N 3.592 123.337 119.914 -0.282 0.000 2.487 84 V HA 0.500 4.621 4.120 0.001 0.000 0.298 84 V C -0.988 175.000 176.094 -0.178 0.000 1.028 84 V CA -0.318 61.785 62.300 -0.329 0.000 0.860 84 V CB 2.047 33.579 31.823 -0.484 0.000 0.991 84 V HN 0.775 8.965 8.190 0.000 0.000 0.427 85 S N 6.626 122.241 115.700 -0.143 0.000 2.532 85 S HA 0.941 5.411 4.470 0.001 0.000 0.301 85 S C -0.939 173.612 174.600 -0.081 0.000 1.083 85 S CA -0.616 57.528 58.200 -0.093 0.000 1.025 85 S CB 1.732 64.884 63.200 -0.079 0.000 1.056 85 S HN 0.799 9.109 8.310 0.000 0.000 0.494 86 L N -0.462 120.724 121.223 -0.061 0.000 2.622 86 L HA 0.769 5.109 4.340 0.001 0.000 0.258 86 L C -1.051 175.797 176.870 -0.037 0.000 0.996 86 L CA -1.181 53.627 54.840 -0.053 0.000 0.858 86 L CB 1.497 43.532 42.059 -0.040 0.000 1.449 86 L HN 0.706 8.936 8.230 0.000 0.000 0.411 87 R N 2.020 122.491 120.500 -0.048 0.000 2.514 87 R HA 0.923 5.263 4.340 0.001 0.000 0.301 87 R C -1.053 175.315 176.300 0.114 0.000 0.962 87 R CA -0.841 55.257 56.100 -0.003 0.000 0.882 87 R CB 1.815 32.026 30.300 -0.148 0.000 1.143 87 R HN 0.903 9.173 8.270 0.000 0.000 0.452 88 M N -0.202 119.517 119.600 0.198 0.000 2.327 88 M HA 0.567 5.048 4.480 0.001 0.000 0.298 88 M C -0.427 175.996 176.300 0.205 0.000 1.065 88 M CA -0.981 54.449 55.300 0.216 0.000 0.916 88 M CB 2.016 34.675 32.600 0.098 0.000 1.630 88 M HN 0.753 9.043 8.290 0.000 0.000 0.442 89 R N 3.239 123.812 120.500 0.121 0.000 2.543 89 R HA 0.755 5.095 4.340 0.001 0.000 0.277 89 R C -0.962 175.303 176.300 -0.058 0.000 1.074 89 R CA 0.172 56.190 56.100 -0.138 0.000 1.076 89 R CB 0.246 30.321 30.300 -0.374 0.000 0.993 89 R HN 0.932 9.202 8.270 0.000 0.000 0.459 90 M N 2.140 121.700 119.600 -0.067 0.000 2.165 90 M HA 0.394 4.875 4.480 0.001 0.000 0.283 90 M C 0.855 177.131 176.300 -0.041 0.000 0.978 90 M CA -0.500 54.780 55.300 -0.032 0.000 0.948 90 M CB 2.631 35.227 32.600 -0.007 0.000 1.599 90 M HN 0.778 9.068 8.290 0.000 0.000 0.450 91 A N 1.782 124.583 122.820 -0.033 0.000 2.066 91 A HA 0.360 4.680 4.320 0.001 0.000 0.218 91 A C 1.052 178.627 177.584 -0.015 0.000 1.157 91 A CA 1.839 53.858 52.037 -0.029 0.000 0.670 91 A CB -0.063 18.924 19.000 -0.022 0.000 0.804 91 A HN 0.741 8.891 8.150 0.000 0.000 0.453 92 K N -1.969 118.427 120.400 -0.007 0.000 2.571 92 K HA 0.578 4.899 4.320 0.001 0.000 0.289 92 K C -0.126 176.477 176.600 0.005 0.000 1.028 92 K CA 0.082 56.369 56.287 0.001 0.000 0.895 92 K CB -0.292 32.213 32.500 0.008 0.000 1.534 92 K HN 0.403 8.653 8.250 0.000 0.000 0.421 93 T N 1.208 115.767 114.554 0.009 0.000 2.934 93 T HA 0.369 4.720 4.350 0.001 0.000 0.306 93 T C -0.059 174.648 174.700 0.013 0.000 1.042 93 T CA 1.272 63.379 62.100 0.012 0.000 1.145 93 T CB -0.485 68.392 68.868 0.015 0.000 0.982 93 T HN 0.816 9.056 8.240 0.000 0.000 0.544 94 E N 3.391 123.599 120.200 0.013 0.000 2.401 94 E HA 0.315 4.665 4.350 0.001 0.000 0.280 94 E C -1.444 175.165 176.600 0.015 0.000 1.039 94 E CA -1.207 55.200 56.400 0.012 0.000 0.814 94 E CB 0.757 30.464 29.700 0.012 0.000 1.275 94 E HN 0.410 8.770 8.360 0.000 0.000 0.448 95 N N 1.086 119.793 118.700 0.012 0.000 2.498 95 N HA 0.357 5.097 4.740 0.001 0.000 0.287 95 N C -0.788 174.741 175.510 0.032 0.000 1.097 95 N CA -0.280 52.781 53.050 0.018 0.000 0.973 95 N CB 1.114 39.605 38.487 0.008 0.000 1.153 95 N HN 0.385 8.765 8.380 0.000 0.000 0.472 96 L N 2.035 123.282 121.223 0.040 0.000 2.272 96 L HA 0.432 4.772 4.340 0.001 0.000 0.289 96 L C -0.361 176.556 176.870 0.077 0.000 1.032 96 L CA -0.832 54.043 54.840 0.059 0.000 0.810 96 L CB 1.332 43.420 42.059 0.048 0.000 1.205 96 L HN 0.049 8.279 8.230 0.000 0.000 0.422 97 V N 4.474 124.464 119.914 0.126 0.000 2.417 97 V HA 0.430 4.550 4.120 0.001 0.000 0.291 97 V C -0.009 176.236 176.094 0.252 0.000 1.024 97 V CA -0.671 61.720 62.300 0.152 0.000 0.861 97 V CB 2.120 34.013 31.823 0.116 0.000 0.985 97 V HN 0.403 8.593 8.190 0.000 0.000 0.436 98 V N 5.472 125.502 119.914 0.193 0.000 2.417 98 V HA 0.514 4.635 4.120 0.001 0.000 0.291 98 V C -0.250 175.977 176.094 0.221 0.000 1.024 98 V CA -0.555 61.876 62.300 0.218 0.000 0.861 98 V CB 1.983 33.885 31.823 0.131 0.000 0.985 98 V HN 0.625 8.815 8.190 0.000 0.000 0.436 99 V N 5.628 125.737 119.914 0.325 0.000 2.448 99 V HA 0.518 4.638 4.120 0.001 0.000 0.295 99 V C -0.208 176.000 176.094 0.190 0.000 1.025 99 V CA -0.598 61.825 62.300 0.205 0.000 0.859 99 V CB 1.937 33.891 31.823 0.218 0.000 0.988 99 V HN 0.592 8.782 8.190 0.000 0.000 0.431 100 V N 4.601 124.573 119.914 0.098 0.000 2.513 100 V HA 0.442 4.562 4.120 0.001 0.000 0.299 100 V C -0.125 176.003 176.094 0.056 0.000 1.035 100 V CA -0.521 61.852 62.300 0.121 0.000 0.889 100 V CB 1.752 33.646 31.823 0.118 0.000 0.988 100 V HN 0.930 9.120 8.190 0.000 0.000 0.440 101 Q N 2.843 122.680 119.800 0.062 0.000 2.290 101 Q HA 0.749 5.089 4.340 0.001 0.000 0.259 101 Q C -0.807 175.268 176.000 0.126 0.000 0.941 101 Q CA -0.520 55.309 55.803 0.042 0.000 0.912 101 Q CB 1.724 30.520 28.738 0.097 0.000 1.244 101 Q HN 0.925 9.195 8.270 0.000 0.000 0.441 102 A N 3.211 126.138 122.820 0.178 0.000 2.459 102 A HA 0.743 5.063 4.320 0.001 0.000 0.296 102 A C 0.146 177.824 177.584 0.156 0.000 1.039 102 A CA 0.164 52.283 52.037 0.136 0.000 0.698 102 A CB 1.196 20.223 19.000 0.044 0.000 1.261 102 A HN 1.054 9.204 8.150 0.000 0.000 0.405 103 G N 1.649 110.503 108.800 0.089 0.000 2.596 103 G HA2 0.128 4.089 3.960 0.001 0.000 0.295 103 G HA3 0.128 4.089 3.960 0.001 0.000 0.295 103 G C 0.908 175.847 174.900 0.064 0.000 1.240 103 G CA 0.415 45.559 45.100 0.072 0.000 0.985 103 G HN 2.248 10.538 8.290 0.000 0.000 0.555 104 G N 0.240 109.069 108.800 0.048 0.000 4.294 104 G HA2 0.570 4.531 3.960 0.001 0.000 0.301 104 G HA3 0.570 4.531 3.960 0.001 0.000 0.301 104 G C 0.091 174.985 174.900 -0.010 0.000 1.321 104 G CA 0.569 45.684 45.100 0.024 0.000 1.190 104 G HN 0.650 8.940 8.290 0.000 0.000 0.600 105 K N 0.215 120.607 120.400 -0.014 0.000 2.527 105 K HA 0.458 4.779 4.320 0.001 0.000 0.260 105 K C -1.168 175.289 176.600 -0.238 0.000 0.937 105 K CA -0.737 55.461 56.287 -0.148 0.000 0.826 105 K CB 2.615 35.017 32.500 -0.165 0.000 1.359 105 K HN 0.005 8.255 8.250 0.000 0.000 0.434 106 L N 2.616 123.578 121.223 -0.436 0.000 2.317 106 L HA 0.538 4.878 4.340 0.001 0.000 0.281 106 L C -1.132 175.374 176.870 -0.607 0.000 1.024 106 L CA -0.927 53.645 54.840 -0.446 0.000 0.810 106 L CB 0.645 42.433 42.059 -0.452 0.000 1.240 106 L HN 0.523 8.753 8.230 0.000 0.000 0.427 107 Y N 1.677 121.886 120.300 -0.152 0.000 2.425 107 Y HA 0.614 5.164 4.550 0.001 0.000 0.344 107 Y C -0.200 175.658 175.900 -0.069 0.000 0.969 107 Y CA -0.737 57.311 58.100 -0.086 0.000 1.052 107 Y CB 2.130 40.557 38.460 -0.054 0.000 1.215 107 Y HN 0.467 8.747 8.280 0.000 0.000 0.451 108 R N 1.858 122.404 120.500 0.077 0.000 2.686 108 R HA 0.950 5.290 4.340 0.001 0.000 0.286 108 R C -1.660 174.673 176.300 0.056 0.000 0.969 108 R CA -0.661 55.466 56.100 0.044 0.000 0.898 108 R CB 1.557 31.848 30.300 -0.016 0.000 1.183 108 R HN 0.832 9.102 8.270 0.000 0.000 0.456 109 A N 2.577 125.432 122.820 0.059 0.000 2.556 109 A HA 0.719 5.039 4.320 0.001 0.000 0.294 109 A C -1.740 175.873 177.584 0.048 0.000 1.091 109 A CA -0.656 51.409 52.037 0.047 0.000 0.704 109 A CB 2.243 21.271 19.000 0.047 0.000 1.300 109 A HN 0.501 8.651 8.150 0.000 0.000 0.406 110 V N 1.045 120.980 119.914 0.035 0.000 2.841 110 V HA 0.853 4.974 4.120 0.001 0.000 0.310 110 V C -0.922 175.189 176.094 0.029 0.000 1.090 110 V CA -0.668 61.652 62.300 0.034 0.000 0.930 110 V CB 1.931 33.766 31.823 0.020 0.000 1.014 110 V HN 1.042 9.232 8.190 0.000 0.000 0.425 111 R N 3.898 124.416 120.500 0.030 0.000 2.574 111 R HA 0.472 4.812 4.340 0.001 0.000 0.288 111 R C -0.971 175.342 176.300 0.023 0.000 1.004 111 R CA -0.553 55.562 56.100 0.025 0.000 0.895 111 R CB 2.153 32.468 30.300 0.024 0.000 1.191 111 R HN 0.929 9.199 8.270 0.000 0.000 0.444 112 E N 2.646 122.857 120.200 0.020 0.000 2.313 112 E HA 0.332 4.683 4.350 0.001 0.000 0.272 112 E C -1.199 175.412 176.600 0.018 0.000 1.038 112 E CA -0.658 55.753 56.400 0.019 0.000 0.863 112 E CB 1.530 31.241 29.700 0.018 0.000 1.060 112 E HN 0.264 8.624 8.360 0.000 0.000 0.402 113 V N 2.708 122.633 119.914 0.018 0.000 2.487 113 V HA 0.468 4.589 4.120 0.001 0.000 0.298 113 V C 0.189 176.293 176.094 0.015 0.000 1.028 113 V CA -0.759 61.551 62.300 0.017 0.000 0.860 113 V CB 1.049 32.883 31.823 0.019 0.000 0.991 113 V HN 0.764 8.954 8.190 0.000 0.000 0.427 114 K N 2.550 122.959 120.400 0.014 0.000 2.174 114 K HA 0.953 5.273 4.320 0.001 0.000 0.275 114 K C -0.373 176.233 176.600 0.011 0.000 1.015 114 K CA 0.404 56.699 56.287 0.013 0.000 0.933 114 K CB 1.261 33.770 32.500 0.014 0.000 1.025 114 K HN 1.806 10.056 8.250 0.000 0.000 0.463 115 V N 0.000 119.920 119.914 0.009 0.000 2.409 115 V HA 0.000 4.120 4.120 0.001 0.000 0.244 115 V CA 0.000 62.303 62.300 0.005 0.000 1.235 115 V CB 0.000 31.824 31.823 0.002 0.000 1.184 115 V HN 0.000 8.190 8.190 0.000 0.000 0.556