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 1v9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGSSHHHHH HSSGASLVPR GSEGAATMEL SADYLREKLR QDLEAEHVEV DATA SEQUENCE EDTTLNRCAT SFRVLVVSAK FEGKPLLQRH RLVNECLAEE LPHIHAFEQK DATA SEQUENCE TLTPEQWTRQ RRE 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 1.359 121.759 120.400 0.000 0.000 3.054 2 K HA 0.312 4.628 4.320 -0.007 0.000 0.203 2 K C -0.226 176.375 176.600 0.002 0.000 1.126 2 K CA -0.137 56.148 56.287 -0.003 0.000 1.023 2 K CB 0.597 33.093 32.500 -0.007 0.000 0.722 2 K HN 0.321 8.572 8.250 0.002 0.000 0.441 3 G N 1.338 110.141 108.800 0.005 0.000 2.454 3 G HA2 -0.166 3.798 3.960 0.007 0.000 0.214 3 G HA3 -0.166 3.799 3.960 0.008 0.000 0.214 3 G C -0.014 174.892 174.900 0.011 0.000 1.217 3 G CA 0.617 45.721 45.100 0.008 0.000 0.799 3 G HN -0.172 8.121 8.290 0.005 0.000 0.538 4 S N 1.619 117.329 115.700 0.017 0.000 2.481 4 S HA 0.084 4.571 4.470 0.027 0.000 0.276 4 S C -0.659 173.962 174.600 0.036 0.000 1.247 4 S CA -0.054 58.164 58.200 0.029 0.000 1.053 4 S CB 0.340 63.562 63.200 0.037 0.000 0.925 4 S HN -0.340 7.979 8.310 0.015 0.000 0.491 5 S N 4.422 120.146 115.700 0.040 0.000 2.722 5 S HA 0.139 4.612 4.470 0.006 0.000 0.292 5 S C -0.067 174.606 174.600 0.122 0.000 1.135 5 S CA -0.488 57.735 58.200 0.038 0.000 1.003 5 S CB 0.796 64.004 63.200 0.015 0.000 1.067 5 S HN 0.270 8.600 8.310 0.033 0.000 0.546 6 H N 1.355 120.423 119.070 -0.003 0.000 2.147 6 H HA 0.063 4.658 4.556 0.065 0.000 0.148 6 H C -1.410 174.011 175.328 0.155 0.000 0.912 6 H CA 0.904 57.006 56.048 0.091 0.000 0.710 6 H CB 0.917 30.787 29.762 0.179 0.000 0.699 6 H HN 0.318 8.621 8.280 0.039 0.000 0.385 7 H N -1.569 117.640 119.070 0.231 0.000 2.800 7 H HA 0.379 5.021 4.556 0.143 0.000 0.322 7 H C -0.413 175.031 175.328 0.193 0.000 0.979 7 H CA -1.170 54.996 56.048 0.197 0.000 1.277 7 H CB 0.292 30.210 29.762 0.260 0.000 1.484 7 H HN -0.222 8.001 8.280 -0.095 0.000 0.512 8 H N 4.240 123.337 119.070 0.046 0.000 2.343 8 H HA -0.159 4.382 4.556 -0.025 0.000 0.303 8 H C -0.467 174.987 175.328 0.211 0.000 1.068 8 H CA 0.932 57.000 56.048 0.034 0.000 1.359 8 H CB 0.937 30.679 29.762 -0.034 0.000 1.402 8 H HN 0.414 8.838 8.280 0.240 0.000 0.515 9 H N -2.687 116.482 119.070 0.166 0.000 2.497 9 H HA 0.237 4.839 4.556 0.076 0.000 0.331 9 H C -0.962 174.492 175.328 0.209 0.000 1.457 9 H CA -1.364 54.766 56.048 0.138 0.000 1.459 9 H CB 1.362 31.203 29.762 0.133 0.000 1.728 9 H HN -0.256 8.220 8.280 0.325 0.000 0.691 10 H N -2.074 117.130 119.070 0.223 0.000 2.482 10 H HA 0.118 4.844 4.556 0.283 0.000 0.344 10 H C 0.606 176.070 175.328 0.227 0.000 1.151 10 H CA -0.536 55.637 56.048 0.208 0.000 1.300 10 H CB 1.612 31.427 29.762 0.088 0.000 1.494 10 H HN 0.148 8.585 8.280 0.262 0.000 0.542 11 H N 3.224 122.445 119.070 0.253 0.000 2.836 11 H HA -0.043 4.580 4.556 0.111 0.000 0.368 11 H C -0.465 174.953 175.328 0.150 0.000 1.164 11 H CA 1.004 57.145 56.048 0.156 0.000 1.425 11 H CB 0.456 30.269 29.762 0.085 0.000 1.414 11 H HN 0.270 8.845 8.280 0.492 0.000 0.614 12 S N 0.507 116.287 115.700 0.134 0.000 2.627 12 S HA 0.576 5.101 4.470 0.091 0.000 0.283 12 S C -1.241 173.393 174.600 0.057 0.000 1.127 12 S CA -0.557 57.693 58.200 0.082 0.000 0.863 12 S CB 2.641 65.870 63.200 0.050 0.000 1.121 12 S HN 0.340 8.670 8.310 0.034 0.000 0.479 13 S N -0.497 115.228 115.700 0.041 0.000 2.672 13 S HA 0.245 4.731 4.470 0.026 0.000 0.271 13 S C -1.449 173.162 174.600 0.019 0.000 1.171 13 S CA 0.046 58.265 58.200 0.031 0.000 0.817 13 S CB 1.352 64.575 63.200 0.039 0.000 1.150 13 S HN 0.120 8.451 8.310 0.035 0.000 0.478 14 G N 0.462 109.270 108.800 0.014 0.000 2.739 14 G HA2 0.318 4.283 3.960 0.008 0.000 0.291 14 G HA3 0.318 4.283 3.960 0.008 0.000 0.291 14 G C -1.557 173.347 174.900 0.007 0.000 1.478 14 G CA 0.778 45.883 45.100 0.009 0.000 1.062 14 G HN 0.034 8.334 8.290 0.016 0.000 0.532 15 A N 2.182 125.005 122.820 0.004 0.000 2.547 15 A HA 0.250 4.571 4.320 0.002 0.000 0.279 15 A C -0.145 177.439 177.584 0.000 0.000 1.088 15 A CA -0.070 51.968 52.037 0.002 0.000 0.796 15 A CB 0.829 19.830 19.000 0.003 0.000 1.308 15 A HN 0.192 8.345 8.150 0.004 0.000 0.415 16 S N 2.758 118.458 115.700 -0.001 0.000 2.572 16 S HA -0.012 4.457 4.470 -0.002 0.000 0.279 16 S C -0.589 174.010 174.600 -0.003 0.000 1.341 16 S CA 0.176 58.375 58.200 -0.002 0.000 1.043 16 S CB 0.615 63.814 63.200 -0.002 0.000 0.887 16 S HN 0.106 8.416 8.310 -0.000 0.000 0.516 17 L N 5.504 126.725 121.223 -0.003 0.000 2.265 17 L HA 0.292 4.630 4.340 -0.004 0.000 0.289 17 L C -1.069 175.798 176.870 -0.004 0.000 1.033 17 L CA -0.131 54.707 54.840 -0.004 0.000 0.814 17 L CB 0.217 42.273 42.059 -0.004 0.000 1.203 17 L HN 0.185 8.414 8.230 -0.003 0.000 0.423 18 V N 1.661 121.572 119.914 -0.004 0.000 2.971 18 V HA 0.558 4.676 4.120 -0.004 0.000 0.309 18 V C -2.095 173.996 176.094 -0.005 0.000 1.130 18 V CA -3.299 58.998 62.300 -0.004 0.000 0.964 18 V CB 1.902 33.723 31.823 -0.004 0.000 1.029 18 V HN 0.078 8.265 8.190 -0.005 0.000 0.427 19 P HA 0.220 4.637 4.420 -0.005 0.000 0.276 19 P C -1.257 176.040 177.300 -0.005 0.000 1.235 19 P CA 0.012 63.109 63.100 -0.005 0.000 0.772 19 P CB 0.706 32.403 31.700 -0.004 0.000 0.871 20 R N 1.934 122.430 120.500 -0.006 0.000 4.290 20 R HA 0.150 4.486 4.340 -0.006 0.000 0.036 20 R C -0.926 175.369 176.300 -0.008 0.000 0.800 20 R CA 0.187 56.283 56.100 -0.007 0.000 2.409 20 R CB 0.662 30.957 30.300 -0.008 0.000 1.201 20 R HN 0.617 8.883 8.270 -0.006 0.000 0.471 21 G N -0.601 108.193 108.800 -0.009 0.000 2.667 21 G HA2 0.290 4.245 3.960 -0.008 0.000 0.294 21 G HA3 0.290 4.244 3.960 -0.011 0.000 0.294 21 G C -1.911 172.983 174.900 -0.010 0.000 1.467 21 G CA 0.205 45.299 45.100 -0.010 0.000 0.852 21 G HN 0.087 8.371 8.290 -0.009 0.000 0.521 22 S N -0.328 115.366 115.700 -0.010 0.000 2.623 22 S HA 0.262 4.727 4.470 -0.009 0.000 0.278 22 S C 0.043 174.636 174.600 -0.012 0.000 1.148 22 S CA -0.835 57.360 58.200 -0.009 0.000 1.028 22 S CB 1.074 64.270 63.200 -0.007 0.000 1.145 22 S HN 0.034 8.339 8.310 -0.009 0.000 0.523 23 E N -0.571 119.623 120.200 -0.010 0.000 2.292 23 E HA 0.088 4.427 4.350 -0.017 0.000 0.258 23 E C -0.007 176.587 176.600 -0.010 0.000 1.115 23 E CA -0.597 55.795 56.400 -0.012 0.000 0.929 23 E CB 0.815 30.508 29.700 -0.010 0.000 1.161 23 E HN 0.303 8.658 8.360 -0.008 0.000 0.453 24 G N -1.374 107.419 108.800 -0.011 0.000 2.846 24 G HA2 0.171 4.129 3.960 -0.003 0.000 0.299 24 G HA3 0.171 4.126 3.960 -0.008 0.000 0.299 24 G C -1.410 173.488 174.900 -0.003 0.000 1.242 24 G CA 0.085 45.181 45.100 -0.006 0.000 0.800 24 G HN -0.020 8.262 8.290 -0.015 0.000 0.538 25 A N -0.479 122.342 122.820 0.002 0.000 1.824 25 A HA 0.073 4.400 4.320 0.013 0.000 0.215 25 A C 0.146 177.735 177.584 0.008 0.000 1.244 25 A CA 1.254 53.297 52.037 0.010 0.000 0.604 25 A CB 0.277 19.287 19.000 0.017 0.000 0.900 25 A HN 0.344 8.495 8.150 0.002 0.000 0.455 26 A N -4.454 118.369 122.820 0.005 0.000 2.536 26 A HA 0.099 4.403 4.320 -0.027 0.000 0.220 26 A C -0.561 177.014 177.584 -0.015 0.000 0.949 26 A CA -0.350 51.684 52.037 -0.006 0.000 1.224 26 A CB 0.310 19.324 19.000 0.023 0.000 1.202 26 A HN -0.317 7.838 8.150 0.008 0.000 0.448 27 T N 0.158 114.702 114.554 -0.016 0.000 2.803 27 T HA -0.331 4.019 4.350 0.001 0.000 0.269 27 T C 0.920 175.593 174.700 -0.044 0.000 1.052 27 T CA 3.095 65.185 62.100 -0.016 0.000 1.136 27 T CB 0.285 69.145 68.868 -0.012 0.000 0.864 27 T HN -0.093 8.139 8.240 -0.013 0.000 0.467 28 M N -1.447 118.106 119.600 -0.077 0.000 2.538 28 M HA 0.050 4.458 4.480 -0.121 0.000 0.259 28 M C -0.960 175.193 176.300 -0.245 0.000 1.217 28 M CA 0.292 55.512 55.300 -0.134 0.000 1.131 28 M CB 0.851 33.382 32.600 -0.116 0.000 1.382 28 M HN -0.448 7.775 8.290 -0.068 0.026 0.520 29 E N -0.477 119.607 120.200 -0.193 0.000 2.175 29 E HA 0.035 4.139 4.350 -0.410 0.000 0.278 29 E C -1.293 175.210 176.600 -0.162 0.000 0.969 29 E CA -0.647 55.608 56.400 -0.241 0.000 0.796 29 E CB 0.925 30.534 29.700 -0.151 0.000 1.104 29 E HN -0.450 7.757 8.360 -0.122 0.080 0.395 30 L N 2.943 124.057 121.223 -0.181 0.000 3.092 30 L HA -0.312 4.039 4.340 0.018 0.000 0.617 30 L C -1.738 175.110 176.870 -0.037 0.000 1.006 30 L CA 1.024 55.834 54.840 -0.050 0.000 1.302 30 L CB -0.784 41.271 42.059 -0.007 0.000 1.573 30 L HN 0.322 8.357 8.230 -0.324 0.000 0.771 31 S N 1.792 117.478 115.700 -0.024 0.000 2.570 31 S HA 0.184 4.675 4.470 0.034 0.000 0.270 31 S C -0.187 174.377 174.600 -0.061 0.000 1.149 31 S CA -1.136 57.062 58.200 -0.003 0.000 0.837 31 S CB 3.562 66.787 63.200 0.042 0.000 1.124 31 S HN -0.604 7.756 8.310 0.085 0.000 0.465 32 A N 3.202 126.030 122.820 0.014 0.000 1.883 32 A HA -0.237 4.022 4.320 -0.102 0.000 0.217 32 A C 1.439 179.036 177.584 0.022 0.000 1.186 32 A CA 3.379 55.429 52.037 0.023 0.000 0.624 32 A CB -0.463 18.634 19.000 0.162 0.000 0.822 32 A HN 0.697 8.924 8.150 0.129 0.000 0.444 33 D N -2.318 118.114 120.400 0.054 0.000 2.178 33 D HA -0.187 4.471 4.640 0.030 0.000 0.202 33 D C 1.975 178.320 176.300 0.075 0.000 0.974 33 D CA 3.379 57.410 54.000 0.051 0.000 0.841 33 D CB -0.464 40.368 40.800 0.053 0.000 0.953 33 D HN 0.310 8.721 8.370 0.067 0.000 0.478 34 Y N 0.204 120.473 120.300 -0.051 0.000 2.114 34 Y HA -0.318 4.206 4.550 -0.043 0.000 0.284 34 Y C 1.079 176.948 175.900 -0.052 0.000 1.143 34 Y CA 2.748 60.814 58.100 -0.056 0.000 1.135 34 Y CB -0.112 38.303 38.460 -0.075 0.000 0.980 34 Y HN -0.350 7.913 8.280 0.172 0.119 0.499 35 L N -3.204 117.922 121.223 -0.162 0.000 2.156 35 L HA -0.384 3.733 4.340 -0.371 0.000 0.208 35 L C 2.334 179.142 176.870 -0.103 0.000 1.095 35 L CA 2.601 57.321 54.840 -0.201 0.000 0.770 35 L CB -0.554 41.466 42.059 -0.065 0.000 0.914 35 L HN -0.265 7.947 8.230 -0.031 0.000 0.439 36 R N -0.046 120.421 120.500 -0.054 0.000 2.061 36 R HA -0.364 3.973 4.340 -0.004 0.000 0.230 36 R C 2.093 178.365 176.300 -0.046 0.000 1.140 36 R CA 3.767 59.852 56.100 -0.026 0.000 0.940 36 R CB -0.122 30.173 30.300 -0.009 0.000 0.839 36 R HN 0.173 8.321 8.270 -0.042 0.096 0.429 37 E N -1.619 118.551 120.200 -0.050 0.000 2.110 37 E HA -0.329 3.993 4.350 -0.045 0.000 0.193 37 E C 2.226 178.777 176.600 -0.082 0.000 0.988 37 E CA 3.286 59.656 56.400 -0.051 0.000 0.804 37 E CB -0.456 29.232 29.700 -0.021 0.000 0.745 37 E HN 0.069 8.296 8.360 -0.034 0.113 0.458 38 K N 0.008 120.319 120.400 -0.148 0.000 2.002 38 K HA -0.256 3.975 4.320 -0.150 0.000 0.209 38 K C 2.549 179.076 176.600 -0.121 0.000 1.048 38 K CA 3.241 59.417 56.287 -0.186 0.000 0.930 38 K CB -0.054 32.225 32.500 -0.369 0.000 0.714 38 K HN -0.485 7.646 8.250 -0.183 0.009 0.438 39 L N -2.192 118.975 121.223 -0.095 0.000 2.093 39 L HA -0.285 4.029 4.340 -0.043 0.000 0.208 39 L C 2.486 179.333 176.870 -0.038 0.000 1.085 39 L CA 3.042 57.858 54.840 -0.040 0.000 0.755 39 L CB -0.322 41.746 42.059 0.015 0.000 0.904 39 L HN -0.170 7.996 8.230 -0.107 0.000 0.435 40 R N -0.760 119.712 120.500 -0.045 0.000 2.080 40 R HA -0.485 3.823 4.340 -0.054 0.000 0.236 40 R C 2.389 178.647 176.300 -0.070 0.000 1.137 40 R CA 4.014 60.080 56.100 -0.056 0.000 0.943 40 R CB 0.140 30.406 30.300 -0.056 0.000 0.846 40 R HN 0.358 8.600 8.270 -0.048 0.000 0.431 41 Q N -2.497 117.264 119.800 -0.065 0.000 2.137 41 Q HA -0.155 4.148 4.340 -0.062 0.000 0.198 41 Q C 1.935 177.895 176.000 -0.066 0.000 0.960 41 Q CA 2.621 58.387 55.803 -0.062 0.000 0.847 41 Q CB -0.387 28.320 28.738 -0.052 0.000 0.915 41 Q HN -0.065 8.166 8.270 -0.064 0.000 0.448 42 D N -0.273 120.087 120.400 -0.068 0.000 2.084 42 D HA -0.208 4.398 4.640 -0.058 0.000 0.194 42 D C 1.169 177.426 176.300 -0.073 0.000 0.990 42 D CA 2.767 56.728 54.000 -0.064 0.000 0.826 42 D CB 0.516 41.278 40.800 -0.063 0.000 0.971 42 D HN 0.002 8.218 8.370 -0.071 0.111 0.453 43 L N -3.546 117.624 121.223 -0.088 0.000 2.341 43 L HA -0.012 4.247 4.340 -0.136 0.000 0.214 43 L C -0.259 176.489 176.870 -0.205 0.000 1.115 43 L CA 0.495 55.242 54.840 -0.154 0.000 0.820 43 L CB 1.039 42.994 42.059 -0.172 0.000 0.944 43 L HN -0.107 7.951 8.230 -0.073 0.128 0.452 44 E N -3.478 116.634 120.200 -0.146 0.000 2.689 44 E HA -0.433 3.955 4.350 -0.101 -0.098 0.165 44 E C -1.653 174.847 176.600 -0.167 0.000 1.609 44 E CA 0.557 56.878 56.400 -0.132 0.000 0.674 44 E CB -2.183 27.448 29.700 -0.115 0.000 1.103 44 E HN -0.251 7.825 8.360 -0.114 0.216 0.373 45 A N 0.111 122.847 122.820 -0.140 0.000 2.352 45 A HA 0.162 4.381 4.320 -0.169 0.000 0.299 45 A C -1.783 175.760 177.584 -0.068 0.000 1.160 45 A CA -1.157 50.803 52.037 -0.129 0.000 0.933 45 A CB 1.843 20.781 19.000 -0.104 0.000 1.387 45 A HN -0.382 7.700 8.150 -0.113 0.000 0.487 46 E N -0.979 119.204 120.200 -0.029 0.000 2.152 46 E HA 0.034 4.394 4.350 0.017 0.000 0.195 46 E C 0.528 177.180 176.600 0.087 0.000 0.934 46 E CA 1.249 57.673 56.400 0.040 0.000 0.869 46 E CB 1.865 31.605 29.700 0.067 0.000 0.842 46 E HN -0.071 8.267 8.360 -0.036 0.000 0.472 47 H N -0.606 118.398 119.070 -0.109 0.000 2.589 47 H HA 0.334 4.840 4.556 -0.084 0.000 0.351 47 H C -1.841 173.402 175.328 -0.142 0.000 1.074 47 H CA -0.646 55.330 56.048 -0.120 0.000 1.203 47 H CB 2.608 32.281 29.762 -0.148 0.000 1.558 47 H HN -0.349 7.973 8.280 0.071 0.000 0.522 48 V N -0.588 119.284 119.914 -0.069 0.000 2.925 48 V HA 0.771 5.017 4.120 -0.066 -0.165 0.311 48 V C -1.663 174.408 176.094 -0.039 0.000 1.104 48 V CA -3.033 59.234 62.300 -0.055 0.000 0.954 48 V CB 3.187 34.986 31.823 -0.039 0.000 1.022 48 V HN 0.261 8.367 8.190 -0.140 0.000 0.427 49 E N 4.015 124.206 120.200 -0.015 0.000 2.274 49 E HA 0.250 4.604 4.350 0.007 0.000 0.269 49 E C -2.099 174.514 176.600 0.022 0.000 0.891 49 E CA -0.992 55.415 56.400 0.013 0.000 0.784 49 E CB 3.303 33.029 29.700 0.042 0.000 1.225 49 E HN -0.048 8.192 8.360 -0.019 0.108 0.412 50 V N 5.076 125.004 119.914 0.023 0.000 2.630 50 V HA 0.831 5.157 4.120 0.021 -0.193 0.305 50 V C -0.595 175.526 176.094 0.046 0.000 1.046 50 V CA -2.591 59.728 62.300 0.031 0.000 0.934 50 V CB 2.190 34.033 31.823 0.033 0.000 1.003 50 V HN 0.324 8.526 8.190 0.020 0.000 0.451 51 E N 5.918 126.150 120.200 0.055 0.000 2.429 51 E HA 0.335 4.714 4.350 0.049 0.000 0.276 51 E C -2.490 174.145 176.600 0.059 0.000 0.953 51 E CA -1.412 55.015 56.400 0.045 0.000 0.787 51 E CB 4.605 34.311 29.700 0.011 0.000 1.307 51 E HN 0.677 8.972 8.360 0.048 0.094 0.458 52 D N 0.822 121.213 120.400 -0.016 0.000 2.736 52 D HA 0.429 5.021 4.640 -0.342 -0.156 0.223 52 D C -0.588 175.597 176.300 -0.191 0.000 1.231 52 D CA -0.848 53.043 54.000 -0.181 0.000 0.818 52 D CB 2.531 43.278 40.800 -0.089 0.000 1.587 52 D HN 0.167 8.529 8.370 -0.012 0.000 0.463 53 T N 1.168 115.550 114.554 -0.287 0.000 3.284 53 T HA 0.197 4.468 4.350 -0.131 0.000 0.249 53 T C -0.053 174.548 174.700 -0.165 0.000 0.944 53 T CA -0.507 61.480 62.100 -0.189 0.000 0.919 53 T CB -0.417 68.340 68.868 -0.185 0.000 1.089 53 T HN -0.095 7.871 8.240 -0.457 0.000 0.576 54 T N 0.092 114.558 114.554 -0.146 0.000 0.690 54 T HA -0.485 3.863 4.350 -0.059 -0.033 0.758 54 T C -0.295 174.344 174.700 -0.102 0.000 0.990 54 T CA 1.107 63.153 62.100 -0.090 0.000 3.999 54 T CB -0.622 68.211 68.868 -0.058 0.000 2.259 54 T HN -0.435 7.719 8.240 -0.147 -0.002 0.391 55 L N 3.031 124.216 121.223 -0.064 0.000 2.131 55 L HA -0.278 4.018 4.340 -0.072 0.000 0.210 55 L C 0.697 177.560 176.870 -0.011 0.000 1.092 55 L CA 2.449 57.273 54.840 -0.027 0.000 0.759 55 L CB 0.196 42.291 42.059 0.059 0.000 0.903 55 L HN 0.244 8.503 8.230 -0.030 -0.047 0.435 56 N N -1.817 116.878 118.700 -0.009 0.000 2.744 56 N HA -0.098 4.645 4.740 0.006 0.000 0.290 56 N C -0.968 174.532 175.510 -0.017 0.000 1.206 56 N CA 0.827 53.874 53.050 -0.004 0.000 1.119 56 N CB -0.802 37.684 38.487 -0.001 0.000 1.449 56 N HN -0.256 8.101 8.380 -0.009 0.018 0.514 57 R N 2.842 123.331 120.500 -0.018 0.000 2.828 57 R HA 0.112 4.439 4.340 -0.021 0.000 0.280 57 R C -0.858 175.428 176.300 -0.025 0.000 1.020 57 R CA -0.404 55.679 56.100 -0.028 0.000 0.855 57 R CB 1.417 31.688 30.300 -0.048 0.000 1.278 57 R HN -0.216 8.019 8.270 -0.009 0.030 0.495 58 C N 0.088 119.371 119.300 -0.029 0.000 2.429 58 C HA -0.220 4.237 4.460 -0.005 0.000 0.277 58 C C -0.426 174.529 174.990 -0.058 0.000 1.262 58 C CA 0.981 59.983 59.018 -0.027 0.000 1.733 58 C CB 0.197 27.920 27.740 -0.029 0.000 2.010 58 C HN 0.242 8.453 8.230 -0.031 0.000 0.483 59 A N -2.712 120.050 122.820 -0.097 0.000 2.312 59 A HA 0.146 4.315 4.320 -0.250 0.000 0.326 59 A C -1.722 175.773 177.584 -0.148 0.000 1.172 59 A CA -0.583 51.352 52.037 -0.170 0.000 0.821 59 A CB 1.471 20.367 19.000 -0.173 0.000 1.166 59 A HN -0.381 7.721 8.150 -0.082 0.000 0.493 60 T N 1.778 116.235 114.554 -0.162 0.000 2.879 60 T HA 0.306 4.528 4.350 -0.214 0.000 0.290 60 T C -1.662 172.935 174.700 -0.171 0.000 0.993 60 T CA -1.445 60.562 62.100 -0.156 0.000 0.975 60 T CB 0.805 69.651 68.868 -0.038 0.000 0.981 60 T HN 0.092 8.193 8.240 -0.233 0.000 0.439 61 S N 5.776 121.277 115.700 -0.332 0.000 2.564 61 S HA 0.705 5.324 4.470 -0.101 -0.210 0.274 61 S C -2.198 172.078 174.600 -0.539 0.000 1.124 61 S CA -1.119 56.919 58.200 -0.270 0.000 0.869 61 S CB 3.049 66.148 63.200 -0.167 0.000 1.105 61 S HN -0.241 7.810 8.310 -0.431 0.000 0.472 62 F N -0.683 119.151 119.950 -0.194 0.000 2.547 62 F HA 0.439 4.981 4.527 -0.205 -0.138 0.316 62 F C -1.567 173.939 175.800 -0.491 0.000 1.121 62 F CA -0.902 56.902 58.000 -0.327 0.000 0.911 62 F CB 4.561 43.325 39.000 -0.394 0.000 1.179 62 F HN 0.657 8.912 8.300 -0.076 0.000 0.443 63 R N 3.234 123.653 120.500 -0.136 0.000 2.445 63 R HA 0.799 5.195 4.340 -0.217 -0.185 0.308 63 R C -1.647 174.587 176.300 -0.109 0.000 0.961 63 R CA -1.511 54.501 56.100 -0.148 0.000 0.862 63 R CB 3.109 33.374 30.300 -0.060 0.000 1.144 63 R HN 0.389 8.532 8.270 -0.032 0.107 0.447 64 V N 1.830 121.684 119.914 -0.100 0.000 2.656 64 V HA 0.656 4.901 4.120 -0.002 -0.126 0.307 64 V C -2.762 173.355 176.094 0.038 0.000 1.051 64 V CA -2.338 59.959 62.300 -0.005 0.000 0.893 64 V CB 2.907 34.770 31.823 0.067 0.000 0.999 64 V HN 0.406 8.527 8.190 -0.114 0.000 0.426 65 L N 4.141 125.383 121.223 0.032 0.000 2.381 65 L HA 0.680 5.175 4.340 0.035 -0.134 0.268 65 L C -1.707 175.146 176.870 -0.030 0.000 0.997 65 L CA -2.062 52.785 54.840 0.012 0.000 0.818 65 L CB 3.964 46.035 42.059 0.021 0.000 1.310 65 L HN 0.133 8.377 8.230 0.024 0.000 0.416 66 V N 4.534 124.416 119.914 -0.052 0.000 2.733 66 V HA 0.464 4.719 4.120 -0.039 -0.159 0.306 66 V C -2.034 174.013 176.094 -0.078 0.000 1.084 66 V CA -1.353 60.950 62.300 0.006 0.000 0.905 66 V CB 3.446 35.427 31.823 0.263 0.000 1.010 66 V HN 0.025 8.177 8.190 -0.063 0.000 0.424 67 V N 7.610 127.432 119.914 -0.153 0.000 2.443 67 V HA 0.500 4.700 4.120 -0.122 -0.153 0.293 67 V C -0.981 175.085 176.094 -0.047 0.000 1.021 67 V CA -1.241 60.943 62.300 -0.192 0.000 0.848 67 V CB 1.262 32.786 31.823 -0.499 0.000 0.998 67 V HN 0.605 8.723 8.190 -0.119 0.000 0.424 68 S N 7.226 122.946 115.700 0.034 0.000 2.660 68 S HA 0.314 4.780 4.470 -0.007 0.000 0.264 68 S C -1.273 173.352 174.600 0.042 0.000 1.131 68 S CA 0.013 58.215 58.200 0.002 0.000 0.846 68 S CB 1.709 64.859 63.200 -0.082 0.000 1.151 68 S HN 0.108 8.482 8.310 0.106 0.000 0.486 69 A N 0.529 123.348 122.820 -0.001 0.000 2.197 69 A HA 0.127 4.485 4.320 0.065 0.000 0.210 69 A C 1.282 178.863 177.584 -0.005 0.000 1.180 69 A CA 1.114 53.164 52.037 0.022 0.000 0.846 69 A CB 0.036 19.044 19.000 0.012 0.000 0.884 69 A HN 0.518 8.649 8.150 -0.032 0.000 0.487 70 K N -0.612 119.727 120.400 -0.101 0.000 2.160 70 K HA -0.300 3.962 4.320 -0.096 0.000 0.206 70 K C 2.002 178.531 176.600 -0.118 0.000 1.047 70 K CA 2.771 58.960 56.287 -0.164 0.000 0.930 70 K CB -0.220 32.097 32.500 -0.305 0.000 0.720 70 K HN 0.221 8.394 8.250 -0.129 0.000 0.450 71 F N -4.816 115.141 119.950 0.012 0.000 2.293 71 F HA -0.123 4.416 4.527 0.019 0.000 0.297 71 F C 1.945 177.756 175.800 0.019 0.000 1.089 71 F CA 1.766 59.778 58.000 0.020 0.000 1.377 71 F CB -0.556 38.464 39.000 0.033 0.000 1.051 71 F HN -0.053 8.185 8.300 -0.055 0.029 0.511 72 E N 0.049 120.366 120.200 0.194 0.000 2.077 72 E HA -0.333 4.088 4.350 0.119 0.000 0.193 72 E C 2.764 179.413 176.600 0.082 0.000 0.989 72 E CA 2.952 59.422 56.400 0.117 0.000 0.800 72 E CB -0.408 29.343 29.700 0.084 0.000 0.746 72 E HN -0.408 7.919 8.360 0.172 0.137 0.452 73 G N -1.833 107.006 108.800 0.064 0.000 2.450 73 G HA2 -0.248 3.732 3.960 0.034 0.000 0.220 73 G HA3 -0.248 3.728 3.960 0.027 0.000 0.220 73 G C -0.409 174.521 174.900 0.051 0.000 1.130 73 G CA 0.735 45.860 45.100 0.042 0.000 0.760 73 G HN -0.586 7.740 8.290 0.059 0.000 0.557 74 K N 0.803 121.251 120.400 0.081 0.000 2.118 74 K HA 0.417 4.770 4.320 0.056 0.000 0.254 74 K C -2.558 174.088 176.600 0.076 0.000 0.961 74 K CA -3.410 52.926 56.287 0.082 0.000 0.876 74 K CB 0.353 32.921 32.500 0.114 0.000 1.077 74 K HN -0.777 7.411 8.250 0.110 0.127 0.440 75 P HA -0.109 4.322 4.420 0.018 0.000 0.270 75 P C 0.195 177.499 177.300 0.008 0.000 1.221 75 P CA 0.320 63.434 63.100 0.023 0.000 0.788 75 P CB 0.684 32.391 31.700 0.012 0.000 0.904 76 L N 0.880 122.087 121.223 -0.027 0.000 2.017 76 L HA -0.315 3.975 4.340 -0.083 0.000 0.208 76 L C 1.609 178.395 176.870 -0.139 0.000 1.073 76 L CA 3.759 58.547 54.840 -0.088 0.000 0.745 76 L CB -0.077 41.922 42.059 -0.100 0.000 0.894 76 L HN 0.064 8.281 8.230 -0.022 0.000 0.432 77 L N -5.967 115.199 121.223 -0.095 0.000 2.141 77 L HA -0.223 4.033 4.340 -0.140 0.000 0.209 77 L C 1.520 178.377 176.870 -0.021 0.000 1.094 77 L CA 2.804 57.596 54.840 -0.080 0.000 0.763 77 L CB -1.545 40.488 42.059 -0.043 0.000 0.908 77 L HN -0.340 7.850 8.230 -0.066 0.000 0.437 78 Q N -0.011 119.790 119.800 0.002 0.000 2.167 78 Q HA -0.254 4.109 4.340 0.039 0.000 0.202 78 Q C 2.317 178.364 176.000 0.078 0.000 0.970 78 Q CA 3.095 58.923 55.803 0.042 0.000 0.855 78 Q CB -0.644 28.125 28.738 0.052 0.000 0.911 78 Q HN 0.347 8.496 8.270 -0.006 0.118 0.438 79 R N -0.366 120.165 120.500 0.052 0.000 2.070 79 R HA -0.370 4.106 4.340 0.225 0.000 0.232 79 R C 2.525 178.846 176.300 0.035 0.000 1.138 79 R CA 3.872 59.982 56.100 0.017 0.000 0.936 79 R CB -0.368 29.779 30.300 -0.256 0.000 0.839 79 R HN -0.481 7.668 8.270 0.006 0.125 0.429 80 H N -1.175 117.818 119.070 -0.129 0.000 2.353 80 H HA -0.281 4.205 4.556 -0.118 0.000 0.300 80 H C 2.567 177.866 175.328 -0.050 0.000 1.090 80 H CA 2.277 58.270 56.048 -0.092 0.000 1.327 80 H CB 0.156 29.880 29.762 -0.064 0.000 1.383 80 H HN -0.755 7.564 8.280 0.064 0.000 0.508 81 R N -0.947 119.616 120.500 0.105 0.000 2.120 81 R HA -0.311 4.047 4.340 0.031 0.000 0.234 81 R C 2.349 178.669 176.300 0.034 0.000 1.123 81 R CA 3.052 59.180 56.100 0.048 0.000 0.975 81 R CB -0.198 30.125 30.300 0.039 0.000 0.866 81 R HN -0.302 8.033 8.270 0.108 0.000 0.446 82 L N -0.711 120.554 121.223 0.070 0.000 2.017 82 L HA -0.321 4.051 4.340 0.054 0.000 0.208 82 L C 1.812 178.711 176.870 0.049 0.000 1.073 82 L CA 3.391 58.281 54.840 0.082 0.000 0.745 82 L CB -0.025 42.140 42.059 0.177 0.000 0.894 82 L HN -0.084 8.075 8.230 0.093 0.126 0.432 83 V N -2.229 117.713 119.914 0.047 0.000 2.490 83 V HA -0.497 3.632 4.120 0.015 0.000 0.250 83 V C 1.969 177.986 176.094 -0.127 0.000 1.061 83 V CA 3.696 65.985 62.300 -0.018 0.000 1.064 83 V CB -1.065 30.742 31.823 -0.027 0.000 0.670 83 V HN -0.498 7.734 8.190 0.069 0.000 0.461 84 N N -0.690 117.936 118.700 -0.124 0.000 2.216 84 N HA -0.282 4.295 4.740 -0.272 0.000 0.183 84 N C 1.854 177.298 175.510 -0.111 0.000 1.017 84 N CA 2.925 55.877 53.050 -0.163 0.000 0.861 84 N CB -0.376 38.044 38.487 -0.111 0.000 0.986 84 N HN -0.521 7.708 8.380 -0.071 0.108 0.428 85 E N 0.065 120.228 120.200 -0.062 0.000 2.110 85 E HA -0.261 4.065 4.350 -0.040 0.000 0.193 85 E C 2.587 179.155 176.600 -0.054 0.000 0.988 85 E CA 2.793 59.167 56.400 -0.043 0.000 0.804 85 E CB -0.141 29.548 29.700 -0.018 0.000 0.745 85 E HN -0.331 7.912 8.360 -0.043 0.091 0.458 86 C N -0.691 118.571 119.300 -0.064 0.000 2.442 86 C HA -0.285 4.139 4.460 -0.060 0.000 0.279 86 C C 0.685 175.616 174.990 -0.098 0.000 1.237 86 C CA 3.372 62.344 59.018 -0.076 0.000 1.722 86 C CB 0.090 27.782 27.740 -0.079 0.000 2.056 86 C HN -0.496 7.698 8.230 -0.059 0.000 0.469 87 L N -2.505 118.636 121.223 -0.136 0.000 3.035 87 L HA 0.279 4.711 4.340 -0.110 -0.158 0.232 87 L C 0.269 177.069 176.870 -0.117 0.000 1.341 87 L CA -1.602 53.154 54.840 -0.141 0.000 1.177 87 L CB -1.781 40.159 42.059 -0.198 0.000 1.555 87 L HN -0.771 7.363 8.230 -0.159 0.000 0.473 88 A N 0.537 123.310 122.820 -0.079 0.000 1.877 88 A HA -0.206 4.138 4.320 -0.068 -0.065 0.216 88 A C 1.172 178.748 177.584 -0.012 0.000 1.186 88 A CA 2.706 54.713 52.037 -0.050 0.000 0.620 88 A CB -0.191 18.789 19.000 -0.034 0.000 0.822 88 A HN -0.583 7.429 8.150 -0.072 0.095 0.443 89 E N -2.204 117.997 120.200 0.002 0.000 2.112 89 E HA -0.265 4.124 4.350 0.064 0.000 0.190 89 E C 1.954 178.607 176.600 0.089 0.000 0.979 89 E CA 2.790 59.218 56.400 0.046 0.000 0.814 89 E CB -0.136 29.582 29.700 0.030 0.000 0.762 89 E HN 0.222 8.573 8.360 -0.015 0.000 0.460 90 E N -1.131 119.079 120.200 0.016 0.000 2.216 90 E HA -0.195 4.089 4.350 -0.111 0.000 0.192 90 E C 1.935 178.599 176.600 0.107 0.000 0.988 90 E CA 2.383 58.784 56.400 0.002 0.000 0.834 90 E CB -0.358 29.326 29.700 -0.028 0.000 0.772 90 E HN -0.055 8.295 8.360 -0.016 0.000 0.479 91 L N -0.441 120.805 121.223 0.037 0.000 1.978 91 L HA -0.262 4.084 4.340 0.010 0.000 0.218 91 L C -0.599 176.337 176.870 0.110 0.000 1.075 91 L CA 5.122 59.976 54.840 0.023 0.000 0.767 91 L CB -2.320 39.698 42.059 -0.068 0.000 0.890 91 L HN 0.288 8.386 8.230 -0.012 0.125 0.434 92 P HA -0.257 4.172 4.420 0.014 0.000 0.218 92 P C 0.342 177.661 177.300 0.031 0.000 1.150 92 P CA 2.435 65.565 63.100 0.049 0.000 0.841 92 P CB -0.555 31.161 31.700 0.027 0.000 0.784 93 H N -5.496 113.600 119.070 0.044 0.000 2.428 93 H HA -0.152 4.428 4.556 0.041 0.000 0.296 93 H C 0.347 175.749 175.328 0.124 0.000 1.062 93 H CA 0.810 56.898 56.048 0.066 0.000 1.350 93 H CB 0.563 30.368 29.762 0.071 0.000 1.403 93 H HN -0.545 7.847 8.280 0.416 0.138 0.533 94 I N -0.853 119.894 120.570 0.296 0.000 2.494 94 I HA -0.225 4.197 4.170 0.419 0.000 0.289 94 I C -0.167 176.128 176.117 0.296 0.000 1.106 94 I CA -1.403 60.112 61.300 0.359 0.000 1.369 94 I CB -1.829 36.453 38.000 0.471 0.000 1.410 94 I HN -0.172 8.061 8.210 0.277 0.143 0.523 95 H N 8.894 128.078 119.070 0.189 0.000 2.423 95 H HA -0.287 4.326 4.556 0.095 0.000 0.297 95 H C -0.671 174.725 175.328 0.113 0.000 1.075 95 H CA 1.678 57.795 56.048 0.115 0.000 1.342 95 H CB 0.860 30.666 29.762 0.074 0.000 1.395 95 H HN 0.316 8.827 8.280 0.385 0.000 0.530 96 A N -2.859 120.144 122.820 0.306 0.000 2.466 96 A HA 0.137 4.592 4.320 0.226 0.000 0.284 96 A C -2.749 174.977 177.584 0.238 0.000 1.049 96 A CA -0.274 51.891 52.037 0.212 0.000 0.760 96 A CB 1.324 20.372 19.000 0.080 0.000 1.274 96 A HN -0.799 7.522 8.150 0.320 0.021 0.412 97 F N 3.348 123.369 119.950 0.119 0.000 2.520 97 F HA 0.670 5.441 4.527 0.163 -0.146 0.322 97 F C -0.929 174.903 175.800 0.054 0.000 1.103 97 F CA -1.192 56.876 58.000 0.112 0.000 0.926 97 F CB 3.554 42.611 39.000 0.096 0.000 1.154 97 F HN 0.273 8.768 8.300 0.326 0.000 0.453 98 E N 7.286 127.545 120.200 0.098 0.000 2.281 98 E HA 0.418 4.876 4.350 0.180 0.000 0.266 98 E C -2.152 174.499 176.600 0.086 0.000 0.893 98 E CA -1.049 55.420 56.400 0.115 0.000 0.798 98 E CB 2.891 32.605 29.700 0.023 0.000 1.245 98 E HN 0.301 8.422 8.360 -0.399 0.000 0.410 99 Q N 3.192 123.056 119.800 0.106 0.000 2.387 99 Q HA 0.820 5.393 4.340 0.075 -0.187 0.273 99 Q C -0.982 174.961 176.000 -0.094 0.000 1.089 99 Q CA -2.279 53.545 55.803 0.034 0.000 0.824 99 Q CB 3.017 31.789 28.738 0.057 0.000 1.367 99 Q HN 0.159 8.462 8.270 0.055 0.000 0.443 100 K N 2.570 122.963 120.400 -0.011 0.000 2.565 100 K HA 0.322 4.708 4.320 0.110 0.000 0.249 100 K C -1.405 175.234 176.600 0.064 0.000 0.958 100 K CA -0.207 56.126 56.287 0.077 0.000 0.806 100 K CB 2.827 35.425 32.500 0.163 0.000 1.194 100 K HN 0.079 8.340 8.250 0.019 0.000 0.434 101 T N 4.773 119.346 114.554 0.031 0.000 2.855 101 T HA 0.805 5.292 4.350 -0.051 -0.168 0.281 101 T C -0.661 174.078 174.700 0.065 0.000 1.007 101 T CA -1.700 60.334 62.100 -0.109 0.000 1.009 101 T CB 1.443 69.884 68.868 -0.712 0.000 0.983 101 T HN 0.046 8.371 8.240 0.141 0.000 0.455 102 L N 1.793 123.107 121.223 0.152 0.000 0.000 102 L HA 0.568 5.024 4.340 0.193 0.000 0.000 102 L C -1.512 175.493 176.870 0.225 0.000 0.000 102 L CA -0.740 54.249 54.840 0.249 0.000 0.000 102 L CB 4.623 46.999 42.059 0.529 0.000 0.000 102 L HN -0.041 8.267 8.230 0.130 0.000 0.000 103 T N -4.951 109.738 114.554 0.226 0.000 2.943 103 T HA 0.823 5.498 4.350 0.152 -0.234 0.284 103 T C -0.392 174.415 174.700 0.178 0.000 1.015 103 T CA -4.116 58.086 62.100 0.170 0.000 1.042 103 T CB 0.117 69.064 68.868 0.132 0.000 1.055 103 T HN -0.121 8.265 8.240 0.244 0.000 0.500 104 P HA -0.153 4.320 4.420 0.088 0.000 0.221 104 P C 1.440 178.813 177.300 0.122 0.000 1.150 104 P CA 2.400 65.556 63.100 0.093 0.000 0.800 104 P CB 0.296 32.018 31.700 0.037 0.000 0.787 105 E N -2.030 118.231 120.200 0.103 0.000 2.072 105 E HA -0.273 4.119 4.350 0.070 0.000 0.190 105 E C 2.258 178.917 176.600 0.100 0.000 0.982 105 E CA 3.472 59.922 56.400 0.084 0.000 0.803 105 E CB -0.447 29.290 29.700 0.061 0.000 0.755 105 E HN 0.391 8.784 8.360 0.095 0.025 0.453 106 Q N -0.012 119.865 119.800 0.128 0.000 2.046 106 Q HA -0.276 4.101 4.340 0.062 0.000 0.200 106 Q C 2.055 178.130 176.000 0.124 0.000 0.975 106 Q CA 3.476 59.346 55.803 0.112 0.000 0.836 106 Q CB -0.184 28.631 28.738 0.128 0.000 0.896 106 Q HN -0.359 7.995 8.270 0.141 0.000 0.428 107 W N -0.861 120.446 121.300 0.012 0.000 2.353 107 W HA -0.173 4.493 4.660 0.010 0.000 0.319 107 W C 1.468 177.984 176.519 -0.006 0.000 1.207 107 W CA 3.320 60.669 57.345 0.006 0.000 1.291 107 W CB 0.133 29.597 29.460 0.007 0.000 1.159 107 W HN -0.006 8.422 8.180 0.413 0.000 0.478 108 T N -2.900 111.796 114.554 0.238 0.000 2.833 108 T HA -0.240 4.186 4.350 0.126 0.000 0.269 108 T C 1.741 176.471 174.700 0.050 0.000 1.054 108 T CA 3.026 65.197 62.100 0.118 0.000 1.135 108 T CB -0.522 68.396 68.868 0.083 0.000 0.869 108 T HN -0.468 7.935 8.240 0.271 0.000 0.466 109 R N -0.162 120.363 120.500 0.041 0.000 2.070 109 R HA -0.186 4.161 4.340 0.011 0.000 0.233 109 R C 0.945 177.230 176.300 -0.024 0.000 1.137 109 R CA 2.572 58.677 56.100 0.008 0.000 0.945 109 R CB 0.548 30.854 30.300 0.010 0.000 0.845 109 R HN -0.404 7.796 8.270 0.070 0.113 0.430 110 Q N -2.065 117.696 119.800 -0.065 0.000 2.891 110 Q HA 0.149 4.444 4.340 -0.074 0.000 0.242 110 Q C -1.446 174.439 176.000 -0.192 0.000 0.959 110 Q CA -0.394 55.345 55.803 -0.105 0.000 0.707 110 Q CB 1.085 29.759 28.738 -0.107 0.000 1.283 110 Q HN -0.609 7.620 8.270 -0.069 0.000 0.480 111 R N 1.363 121.776 120.500 -0.145 0.000 2.664 111 R HA 0.302 4.431 4.340 -0.351 0.000 0.281 111 R C -0.295 175.946 176.300 -0.098 0.000 1.383 111 R CA -0.251 55.739 56.100 -0.182 0.000 1.563 111 R CB -0.875 29.389 30.300 -0.059 0.000 1.131 111 R HN 0.425 8.647 8.270 -0.081 0.000 0.599 112 R N 1.578 122.009 120.500 -0.115 0.000 2.105 112 R HA -0.061 4.254 4.340 -0.043 0.000 0.214 112 R C 0.492 176.761 176.300 -0.051 0.000 1.091 112 R CA 1.001 57.061 56.100 -0.066 0.000 1.007 112 R CB 0.339 30.600 30.300 -0.065 0.000 0.912 112 R HN 0.454 8.628 8.270 -0.161 0.000 0.450 113 E N 0.000 120.154 120.200 -0.077 0.000 2.725 113 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 113 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 113 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 113 E HN 0.000 8.285 8.360 -0.125 0.000 0.440