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 1wj4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTAT NHQGLPAVDS EILEMPPEKA DGVVEGIDVN GPKAQLMLRY DATA SEQUENCE PDGKREQITL PEQAKLLALV KHVQSKGYPN ERFELLTNFP RRKLSHLDYD DATA SEQUENCE ITLQEAGLCP QETVFVQESG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -0.579 115.122 115.700 0.001 0.000 2.611 2 S HA 0.824 5.295 4.470 0.001 0.000 0.268 2 S C -1.132 173.469 174.600 0.001 0.000 1.156 2 S CA -0.322 57.878 58.200 0.001 0.000 0.817 2 S CB 1.625 64.825 63.200 0.001 0.000 1.122 2 S HN 0.693 9.004 8.310 0.001 0.000 0.466 3 S N -0.229 115.472 115.700 0.001 0.000 2.688 3 S HA 0.610 5.081 4.470 0.001 0.000 0.269 3 S C -2.316 172.285 174.600 0.001 0.000 1.060 3 S CA -0.427 57.774 58.200 0.001 0.000 0.844 3 S CB 0.981 64.182 63.200 0.001 0.000 1.095 3 S HN 0.617 8.928 8.310 0.001 0.000 0.466 4 G N 1.239 110.040 108.800 0.001 0.000 2.358 4 G HA2 0.431 4.392 3.960 0.001 0.000 0.303 4 G HA3 0.431 4.392 3.960 0.001 0.000 0.303 4 G C -2.516 172.385 174.900 0.001 0.000 1.537 4 G CA -0.501 44.600 45.100 0.001 0.000 0.928 4 G HN 0.622 8.912 8.290 0.001 0.000 0.656 5 S N -0.288 115.413 115.700 0.002 0.000 2.688 5 S HA 0.765 5.236 4.470 0.002 0.000 0.269 5 S C -0.987 173.614 174.600 0.002 0.000 1.060 5 S CA -0.459 57.742 58.200 0.002 0.000 0.844 5 S CB 1.477 64.678 63.200 0.002 0.000 1.095 5 S HN 0.800 9.111 8.310 0.002 0.000 0.466 6 S N -1.148 114.554 115.700 0.002 0.000 2.688 6 S HA 0.647 5.118 4.470 0.003 0.000 0.266 6 S C -2.172 172.430 174.600 0.003 0.000 1.061 6 S CA -0.493 57.709 58.200 0.002 0.000 0.844 6 S CB 0.751 63.952 63.200 0.002 0.000 1.103 6 S HN 0.984 9.295 8.310 0.002 0.000 0.471 7 G N 0.897 109.699 108.800 0.003 0.000 2.340 7 G HA2 0.487 4.449 3.960 0.003 0.000 0.298 7 G HA3 0.487 4.449 3.960 0.003 0.000 0.298 7 G C -2.491 172.411 174.900 0.005 0.000 1.498 7 G CA -0.193 44.910 45.100 0.004 0.000 0.847 7 G HN 0.435 8.727 8.290 0.003 0.000 0.594 8 T N -1.110 113.447 114.554 0.005 0.000 2.770 8 T HA 0.736 5.090 4.350 0.008 0.000 0.323 8 T C -1.527 173.178 174.700 0.007 0.000 1.683 8 T CA 0.965 63.069 62.100 0.007 0.000 1.024 8 T CB 1.716 70.588 68.868 0.007 0.000 1.557 8 T HN 1.720 9.963 8.240 0.004 0.000 0.494 9 A N 2.175 125.001 122.820 0.010 0.000 2.489 9 A HA 0.699 5.024 4.320 0.008 0.000 0.293 9 A C -2.201 175.395 177.584 0.019 0.000 1.004 9 A CA -0.262 51.781 52.037 0.010 0.000 0.626 9 A CB 1.841 20.846 19.000 0.008 0.000 1.345 9 A HN 0.900 9.058 8.150 0.013 0.000 0.447 10 T N -0.823 113.743 114.554 0.019 0.000 2.907 10 T HA 0.511 4.890 4.350 0.048 0.000 0.344 10 T C -2.138 172.575 174.700 0.021 0.000 1.675 10 T CA -0.154 61.970 62.100 0.039 0.000 1.076 10 T CB 0.721 69.622 68.868 0.055 0.000 1.483 10 T HN 0.928 9.173 8.240 0.009 0.000 0.487 11 N N 0.797 119.527 118.700 0.050 0.000 3.545 11 N HA 0.438 5.078 4.740 -0.166 0.000 0.227 11 N C -2.384 173.158 175.510 0.053 0.000 1.380 11 N CA -0.817 52.206 53.050 -0.046 0.000 0.892 11 N CB 1.028 39.489 38.487 -0.043 0.000 1.441 11 N HN 0.640 9.088 8.380 0.114 0.000 0.497 12 H N -2.408 116.662 119.070 0.000 0.000 3.141 12 H HA 0.309 4.866 4.556 0.000 0.000 0.309 12 H C -1.941 173.387 175.328 0.000 0.000 1.083 12 H CA 0.083 56.131 56.048 0.000 0.000 1.466 12 H CB 0.801 30.563 29.762 0.000 0.000 2.095 12 H HN 0.389 8.458 8.280 -0.352 0.000 0.467 13 Q N 1.989 121.836 119.800 0.078 0.000 2.782 13 Q HA 0.328 4.710 4.340 0.070 0.000 0.308 13 Q C -1.316 174.709 176.000 0.043 0.000 0.883 13 Q CA -0.579 55.249 55.803 0.042 0.000 0.755 13 Q CB 2.294 31.023 28.738 -0.014 0.000 1.454 13 Q HN 0.331 8.653 8.270 0.087 0.000 0.452 14 G N 0.296 109.114 108.800 0.029 0.000 2.340 14 G HA2 0.417 4.387 3.960 0.017 0.000 0.300 14 G HA3 0.417 4.393 3.960 0.027 0.000 0.300 14 G C -2.651 172.260 174.900 0.017 0.000 1.488 14 G CA -0.199 44.915 45.100 0.023 0.000 0.878 14 G HN 0.447 8.751 8.290 0.024 0.000 0.618 15 L N -1.641 119.590 121.223 0.013 0.000 2.703 15 L HA 0.649 4.996 4.340 0.011 0.000 0.257 15 L C -2.675 174.200 176.870 0.008 0.000 0.923 15 L CA -1.449 53.397 54.840 0.010 0.000 0.936 15 L CB -0.068 41.996 42.059 0.008 0.000 1.482 15 L HN 0.526 8.763 8.230 0.012 0.000 0.432 16 P HA 0.815 5.238 4.420 0.005 0.000 0.276 16 P C -1.835 175.468 177.300 0.004 0.000 1.252 16 P CA -0.267 62.836 63.100 0.005 0.000 0.802 16 P CB 1.858 33.561 31.700 0.005 0.000 1.035 17 A N 0.155 122.977 122.820 0.004 0.000 2.564 17 A HA 0.567 4.888 4.320 0.003 0.000 0.288 17 A C -0.976 176.609 177.584 0.002 0.000 1.164 17 A CA -0.633 51.405 52.037 0.003 0.000 0.712 17 A CB 1.682 20.684 19.000 0.003 0.000 1.303 17 A HN 0.391 8.543 8.150 0.004 0.000 0.418 18 V N -2.459 117.456 119.914 0.002 0.000 3.463 18 V HA 0.798 4.919 4.120 0.002 0.000 0.302 18 V C -1.398 174.696 176.094 0.001 0.000 1.097 18 V CA -0.490 61.811 62.300 0.002 0.000 1.003 18 V CB 2.019 33.843 31.823 0.001 0.000 1.229 18 V HN 0.627 8.818 8.190 0.002 0.000 0.444 19 D N -1.682 118.718 120.400 0.001 0.000 2.807 19 D HA 0.153 4.794 4.640 0.001 0.000 0.279 19 D C -1.796 174.504 176.300 0.000 0.000 1.247 19 D CA -0.275 53.725 54.000 0.001 0.000 0.749 19 D CB 1.450 42.250 40.800 0.001 0.000 1.264 19 D HN 0.119 8.489 8.370 0.001 0.000 0.421 20 S N 0.442 116.142 115.700 0.000 0.000 2.538 20 S HA 0.351 4.821 4.470 -0.000 0.000 0.288 20 S C -0.982 173.618 174.600 -0.000 0.000 1.108 20 S CA -0.170 58.030 58.200 -0.000 0.000 0.971 20 S CB 0.914 64.114 63.200 -0.000 0.000 1.041 20 S HN 0.169 8.479 8.310 0.000 0.000 0.483 21 E N 3.509 123.708 120.200 -0.001 0.000 2.870 21 E HA 0.165 4.515 4.350 -0.001 0.000 0.185 21 E C 0.373 176.972 176.600 -0.002 0.000 1.084 21 E CA -0.024 56.376 56.400 -0.001 0.000 1.246 21 E CB 0.276 29.975 29.700 -0.001 0.000 1.382 21 E HN 0.129 8.489 8.360 -0.001 0.000 0.492 22 I N 2.600 123.169 120.570 -0.002 0.000 2.683 22 I HA -0.111 4.058 4.170 -0.002 0.000 0.286 22 I C -0.513 175.603 176.117 -0.002 0.000 1.175 22 I CA 0.184 61.483 61.300 -0.002 0.000 1.429 22 I CB 0.078 38.076 38.000 -0.002 0.000 1.371 22 I HN -0.362 7.847 8.210 -0.001 0.000 0.569 23 L N 7.398 128.620 121.223 -0.003 0.000 2.421 23 L HA 0.087 4.425 4.340 -0.002 0.000 0.263 23 L C 0.667 177.536 176.870 -0.003 0.000 1.122 23 L CA -0.204 54.634 54.840 -0.003 0.000 0.804 23 L CB 1.096 43.153 42.059 -0.003 0.000 1.150 23 L HN -0.034 8.195 8.230 -0.003 0.000 0.457 24 E N 4.715 124.913 120.200 -0.002 0.000 2.222 24 E HA -0.009 4.339 4.350 -0.002 0.000 0.312 24 E C -0.883 175.715 176.600 -0.003 0.000 1.263 24 E CA -0.493 55.905 56.400 -0.002 0.000 1.356 24 E CB -1.364 28.334 29.700 -0.002 0.000 1.180 24 E HN 0.369 8.728 8.360 -0.002 0.000 0.494 25 M N -2.030 117.568 119.600 -0.004 0.000 3.953 25 M HA -0.223 4.254 4.480 -0.005 0.000 0.157 25 M C -2.389 173.909 176.300 -0.005 0.000 1.520 25 M CA -0.757 54.541 55.300 -0.004 0.000 1.069 25 M CB -2.262 30.336 32.600 -0.004 0.000 1.340 25 M HN -0.258 7.980 8.290 -0.003 0.050 0.285 26 P HA 0.413 4.830 4.420 -0.005 0.000 0.277 26 P C -1.975 175.321 177.300 -0.007 0.000 1.240 26 P CA -1.333 61.764 63.100 -0.006 0.000 0.798 26 P CB -0.233 31.463 31.700 -0.007 0.000 0.979 27 P HA 0.383 4.799 4.420 -0.008 0.000 0.289 27 P C -1.495 175.799 177.300 -0.011 0.000 1.299 27 P CA -0.368 62.727 63.100 -0.008 0.000 0.766 27 P CB 1.267 32.963 31.700 -0.007 0.000 1.226 28 E N -1.776 118.417 120.200 -0.012 0.000 2.745 28 E HA 0.110 4.449 4.350 -0.018 0.000 0.306 28 E C -1.449 175.141 176.600 -0.017 0.000 1.090 28 E CA -0.461 55.929 56.400 -0.016 0.000 0.893 28 E CB 2.346 32.036 29.700 -0.017 0.000 1.205 28 E HN 0.527 8.880 8.360 -0.011 0.000 0.438 29 K N -0.033 120.355 120.400 -0.021 0.000 2.615 29 K HA 0.830 5.138 4.320 -0.020 0.000 0.291 29 K C -2.276 174.308 176.600 -0.028 0.000 1.017 29 K CA -0.921 55.353 56.287 -0.021 0.000 0.882 29 K CB 2.662 35.152 32.500 -0.017 0.000 1.522 29 K HN 0.347 8.583 8.250 -0.024 0.000 0.412 30 A N 1.192 123.996 122.820 -0.028 0.000 2.458 30 A HA 0.478 4.776 4.320 -0.037 0.000 0.304 30 A C -2.084 175.480 177.584 -0.033 0.000 1.026 30 A CA -0.219 51.797 52.037 -0.035 0.000 1.021 30 A CB 0.915 19.889 19.000 -0.043 0.000 1.479 30 A HN 0.638 8.774 8.150 -0.025 0.000 0.385 31 D N -0.735 119.646 120.400 -0.032 0.000 2.983 31 D HA 0.004 4.624 4.640 -0.034 0.000 0.269 31 D C -1.520 174.765 176.300 -0.026 0.000 1.121 31 D CA 0.073 54.056 54.000 -0.029 0.000 0.724 31 D CB 1.628 42.414 40.800 -0.023 0.000 1.381 31 D HN 0.034 8.386 8.370 -0.031 0.000 0.442 32 G N -0.261 108.524 108.800 -0.026 0.000 3.003 32 G HA2 0.123 4.071 3.960 -0.019 0.000 0.243 32 G HA3 0.123 4.067 3.960 -0.026 0.000 0.243 32 G C -1.885 173.004 174.900 -0.019 0.000 1.176 32 G CA 0.139 45.225 45.100 -0.022 0.000 0.812 32 G HN 0.107 8.381 8.290 -0.027 0.000 0.584 33 V N -0.232 119.671 119.914 -0.018 0.000 4.057 33 V HA 0.266 4.380 4.120 -0.011 0.000 0.264 33 V C -0.495 175.590 176.094 -0.014 0.000 0.923 33 V CA -0.059 62.233 62.300 -0.013 0.000 0.799 33 V CB 0.767 32.583 31.823 -0.011 0.000 1.166 33 V HN 0.156 8.334 8.190 -0.019 0.000 0.375 34 V N 1.451 121.359 119.914 -0.010 0.000 2.697 34 V HA 0.247 4.361 4.120 -0.010 0.000 0.296 34 V C -1.454 174.638 176.094 -0.003 0.000 1.140 34 V CA -0.211 62.084 62.300 -0.008 0.000 0.921 34 V CB 1.351 33.169 31.823 -0.008 0.000 1.036 34 V HN -0.072 8.113 8.190 -0.008 0.000 0.438 35 E N 5.128 125.328 120.200 0.000 0.000 2.339 35 E HA 0.827 5.179 4.350 0.002 0.000 0.262 35 E C -1.108 175.496 176.600 0.007 0.000 0.934 35 E CA -0.578 55.825 56.400 0.005 0.000 0.802 35 E CB 3.347 33.052 29.700 0.009 0.000 1.275 35 E HN 0.632 8.993 8.360 0.001 0.000 0.427 36 G N -0.316 108.487 108.800 0.007 0.000 2.564 36 G HA2 -0.136 3.830 3.960 0.010 0.000 0.139 36 G HA3 -0.136 3.827 3.960 0.005 0.000 0.139 36 G C -1.747 173.154 174.900 0.003 0.000 1.147 36 G CA -0.374 44.730 45.100 0.006 0.000 1.031 36 G HN 0.024 8.317 8.290 0.005 0.000 0.482 37 I N 0.804 121.375 120.570 0.001 0.000 4.803 37 I HA -0.241 3.929 4.170 -0.000 0.000 0.126 37 I C -1.304 174.812 176.117 -0.001 0.000 1.178 37 I CA 0.423 61.723 61.300 -0.000 0.000 2.663 37 I CB -0.512 37.487 38.000 -0.001 0.000 1.913 37 I HN -0.163 8.048 8.210 0.002 0.000 0.326 38 D N 5.560 125.959 120.400 -0.002 0.000 2.361 38 D HA -0.092 4.545 4.640 -0.005 0.000 0.239 38 D C -0.264 176.034 176.300 -0.005 0.000 1.200 38 D CA -0.304 53.693 54.000 -0.004 0.000 0.915 38 D CB 0.821 41.618 40.800 -0.006 0.000 1.170 38 D HN -0.077 8.292 8.370 -0.002 0.000 0.444 39 V N -4.370 115.540 119.914 -0.006 0.000 2.881 39 V HA 0.275 4.392 4.120 -0.005 0.000 0.316 39 V C -1.373 174.717 176.094 -0.007 0.000 1.070 39 V CA -1.510 60.787 62.300 -0.006 0.000 0.976 39 V CB 2.734 34.553 31.823 -0.006 0.000 1.038 39 V HN -0.332 7.853 8.190 -0.008 0.000 0.446 40 N N 3.041 121.738 118.700 -0.006 0.000 2.442 40 N HA 0.070 4.807 4.740 -0.006 0.000 0.265 40 N C 0.102 175.608 175.510 -0.007 0.000 1.138 40 N CA -0.045 53.001 53.050 -0.006 0.000 0.956 40 N CB -0.346 38.138 38.487 -0.005 0.000 1.067 40 N HN 0.250 8.627 8.380 -0.005 0.000 0.474 41 G N 2.501 111.297 108.800 -0.008 0.000 2.362 41 G HA2 -0.132 3.823 3.960 -0.008 0.000 0.288 41 G HA3 -0.132 3.822 3.960 -0.009 0.000 0.288 41 G C -3.345 171.548 174.900 -0.011 0.000 1.305 41 G CA -0.548 44.547 45.100 -0.009 0.000 0.910 41 G HN -0.026 8.259 8.290 -0.008 0.000 0.518 42 P HA 0.095 4.506 4.420 -0.015 0.000 0.276 42 P C -1.216 176.072 177.300 -0.019 0.000 1.235 42 P CA -0.531 62.560 63.100 -0.015 0.000 0.772 42 P CB 0.746 32.438 31.700 -0.014 0.000 0.871 43 K N 1.792 122.178 120.400 -0.023 0.000 2.156 43 K HA 0.119 4.422 4.320 -0.028 0.000 0.254 43 K C -0.925 175.653 176.600 -0.037 0.000 0.950 43 K CA -1.277 54.992 56.287 -0.029 0.000 0.849 43 K CB 2.397 34.879 32.500 -0.029 0.000 1.100 43 K HN 0.009 8.246 8.250 -0.022 0.000 0.434 44 A N 3.628 126.422 122.820 -0.044 0.000 2.269 44 A HA 0.325 4.755 4.320 -0.050 -0.140 0.302 44 A C -1.298 176.243 177.584 -0.071 0.000 1.266 44 A CA -0.956 51.048 52.037 -0.055 0.000 0.894 44 A CB 1.152 20.119 19.000 -0.055 0.000 1.147 44 A HN 1.083 9.102 8.150 -0.043 0.105 0.537 45 Q N 5.369 125.126 119.800 -0.072 0.000 2.323 45 Q HA 0.208 4.627 4.340 -0.091 -0.134 0.257 45 Q C -1.156 174.776 176.000 -0.113 0.000 1.022 45 Q CA -0.185 55.566 55.803 -0.087 0.000 0.919 45 Q CB 0.707 29.402 28.738 -0.071 0.000 1.220 45 Q HN 0.155 8.387 8.270 -0.062 0.000 0.427 46 L N 3.594 124.730 121.223 -0.145 0.000 2.322 46 L HA 0.880 5.391 4.340 -0.170 -0.273 0.281 46 L C -0.987 175.748 176.870 -0.225 0.000 1.014 46 L CA -2.384 52.346 54.840 -0.183 0.000 0.815 46 L CB 1.793 43.738 42.059 -0.190 0.000 1.247 46 L HN 0.617 8.757 8.230 -0.150 0.000 0.421 47 M N 4.712 124.152 119.600 -0.266 0.000 2.289 47 M HA 0.213 4.536 4.480 -0.261 0.000 0.354 47 M C -1.634 174.403 176.300 -0.437 0.000 1.210 47 M CA -0.880 54.231 55.300 -0.315 0.000 1.174 47 M CB 0.561 32.977 32.600 -0.307 0.000 1.297 47 M HN -0.273 7.855 8.290 -0.270 0.000 0.423 48 L N 6.277 127.250 121.223 -0.418 0.000 2.477 48 L HA 0.193 4.451 4.340 -0.498 -0.217 0.272 48 L C -0.361 176.096 176.870 -0.687 0.000 1.157 48 L CA -0.060 54.456 54.840 -0.541 0.000 0.889 48 L CB -0.368 41.388 42.059 -0.506 0.000 1.158 48 L HN 0.580 8.598 8.230 -0.353 0.000 0.473 49 R N 2.102 122.211 120.500 -0.652 0.000 2.337 49 R HA 0.394 4.453 4.340 -0.469 0.000 0.319 49 R C -0.958 175.115 176.300 -0.377 0.000 0.954 49 R CA -2.008 53.808 56.100 -0.474 0.000 0.840 49 R CB 1.571 31.686 30.300 -0.307 0.000 1.164 49 R HN 0.669 8.594 8.270 -0.574 0.000 0.472 50 Y N 5.717 125.939 120.300 -0.130 0.000 2.300 50 Y HA 0.120 4.438 4.550 -0.387 0.000 0.328 50 Y C -0.188 175.710 175.900 -0.004 0.000 1.270 50 Y CA -1.171 56.815 58.100 -0.190 0.000 1.352 50 Y CB -0.778 37.601 38.460 -0.136 0.000 1.286 50 Y HN 0.192 8.251 8.280 -0.369 0.000 0.536 51 P HA -0.124 4.412 4.420 0.194 0.000 0.221 51 P C 0.045 177.477 177.300 0.220 0.000 1.155 51 P CA 1.543 64.784 63.100 0.236 0.000 0.812 51 P CB 0.249 32.134 31.700 0.308 0.000 0.801 52 D N -2.509 118.043 120.400 0.253 0.000 2.280 52 D HA -0.254 4.486 4.640 0.167 0.000 0.206 52 D C 0.968 177.355 176.300 0.145 0.000 0.988 52 D CA 1.453 55.563 54.000 0.183 0.000 0.886 52 D CB 0.013 40.907 40.800 0.157 0.000 0.914 52 D HN 0.203 8.768 8.370 0.326 0.000 0.473 53 G N -1.618 107.281 108.800 0.165 0.000 2.380 53 G HA2 -0.242 3.791 3.960 0.122 0.000 0.197 53 G HA3 -0.242 3.781 3.960 0.106 0.000 0.197 53 G C -1.263 173.720 174.900 0.139 0.000 1.001 53 G CA -0.312 44.866 45.100 0.130 0.000 0.668 53 G HN -0.576 7.688 8.290 0.205 0.149 0.483 54 K N -0.021 120.491 120.400 0.186 0.000 2.107 54 K HA 0.169 4.576 4.320 0.145 0.000 0.251 54 K C -1.570 175.207 176.600 0.296 0.000 1.012 54 K CA -0.327 56.090 56.287 0.218 0.000 0.920 54 K CB 1.102 33.720 32.500 0.196 0.000 1.033 54 K HN -0.211 8.103 8.250 0.200 0.057 0.478 55 R N -1.272 119.348 120.500 0.199 0.000 2.831 55 R HA 0.294 4.567 4.340 -0.203 -0.054 0.266 55 R C -1.655 174.653 176.300 0.014 0.000 1.051 55 R CA -1.603 54.488 56.100 -0.015 0.000 0.943 55 R CB 3.676 33.928 30.300 -0.079 0.000 1.228 55 R HN 0.027 8.397 8.270 0.167 0.000 0.467 56 E N -1.170 118.930 120.200 -0.167 0.000 2.388 56 E HA 0.112 4.461 4.350 -0.002 0.000 0.289 56 E C -2.973 173.536 176.600 -0.153 0.000 0.944 56 E CA -0.051 56.314 56.400 -0.059 0.000 0.792 56 E CB 4.209 33.986 29.700 0.127 0.000 1.239 56 E HN 0.944 8.986 8.360 -0.340 0.114 0.412 57 Q N 5.380 125.118 119.800 -0.102 0.000 2.282 57 Q HA 0.479 4.834 4.340 -0.191 -0.130 0.260 57 Q C -0.847 175.084 176.000 -0.115 0.000 0.964 57 Q CA -0.894 54.829 55.803 -0.134 0.000 0.880 57 Q CB 2.035 30.709 28.738 -0.106 0.000 1.286 57 Q HN 0.225 8.462 8.270 -0.055 0.000 0.445 58 I N 0.210 120.678 120.570 -0.169 0.000 3.264 58 I HA 0.558 4.671 4.170 -0.095 0.000 0.315 58 I C -2.215 173.817 176.117 -0.141 0.000 1.154 58 I CA -2.010 59.193 61.300 -0.162 0.000 0.962 58 I CB 4.248 42.066 38.000 -0.303 0.000 1.265 58 I HN 0.923 9.011 8.210 -0.203 0.000 0.463 59 T N 2.878 117.368 114.554 -0.106 0.000 2.840 59 T HA 0.505 4.953 4.350 -0.093 -0.154 0.287 59 T C -1.233 173.423 174.700 -0.074 0.000 0.991 59 T CA -0.627 61.424 62.100 -0.083 0.000 0.964 59 T CB 0.853 69.688 68.868 -0.055 0.000 0.954 59 T HN -0.010 8.178 8.240 -0.088 0.000 0.438 60 L N 4.565 125.742 121.223 -0.077 0.000 2.309 60 L HA 0.716 5.028 4.340 -0.046 0.000 0.261 60 L C -2.492 174.351 176.870 -0.045 0.000 1.021 60 L CA -3.705 51.099 54.840 -0.059 0.000 0.823 60 L CB 3.390 45.405 42.059 -0.073 0.000 1.366 60 L HN 0.731 8.911 8.230 -0.084 0.000 0.423 61 P HA 0.200 4.605 4.420 -0.025 0.000 0.277 61 P C 0.434 177.719 177.300 -0.026 0.000 1.240 61 P CA -0.884 62.201 63.100 -0.025 0.000 0.798 61 P CB 0.642 32.331 31.700 -0.017 0.000 0.979 62 E N 1.323 121.509 120.200 -0.023 0.000 2.347 62 E HA -0.382 3.952 4.350 -0.027 0.000 0.196 62 E C 0.861 177.452 176.600 -0.015 0.000 1.008 62 E CA 3.604 59.991 56.400 -0.021 0.000 0.852 62 E CB -0.497 29.191 29.700 -0.020 0.000 0.783 62 E HN 0.519 8.866 8.360 -0.021 0.000 0.505 63 Q N -4.978 114.815 119.800 -0.011 0.000 2.392 63 Q HA -0.015 4.322 4.340 -0.005 0.000 0.203 63 Q C -0.713 175.284 176.000 -0.004 0.000 0.917 63 Q CA -0.154 55.645 55.803 -0.006 0.000 0.939 63 Q CB -0.260 28.475 28.738 -0.005 0.000 1.063 63 Q HN 0.115 8.343 8.270 -0.013 0.034 0.516 64 A N 2.723 125.538 122.820 -0.009 0.000 2.488 64 A HA -0.071 4.246 4.320 -0.004 0.000 0.249 64 A C -0.297 177.286 177.584 -0.002 0.000 1.083 64 A CA 0.100 52.133 52.037 -0.008 0.000 0.768 64 A CB 0.630 19.620 19.000 -0.016 0.000 1.017 64 A HN -0.636 7.318 8.150 -0.013 0.188 0.496 65 K N 3.651 124.055 120.400 0.005 0.000 2.451 65 K HA -0.036 4.579 4.320 0.030 -0.277 0.280 65 K C 1.602 178.212 176.600 0.017 0.000 1.020 65 K CA 0.194 56.494 56.287 0.022 0.000 1.008 65 K CB 0.024 32.542 32.500 0.029 0.000 0.917 65 K HN 0.141 8.393 8.250 0.003 0.000 0.478 66 L N 6.011 127.266 121.223 0.053 0.000 2.064 66 L HA -0.359 3.994 4.340 0.021 0.000 0.216 66 L C 1.315 178.165 176.870 -0.034 0.000 1.077 66 L CA 3.657 58.532 54.840 0.059 0.000 0.766 66 L CB -0.278 41.884 42.059 0.172 0.000 0.890 66 L HN 0.673 8.947 8.230 0.074 0.000 0.435 67 L N -2.210 118.958 121.223 -0.091 0.000 2.051 67 L HA -0.506 3.432 4.340 -0.671 0.000 0.214 67 L C 1.494 178.264 176.870 -0.167 0.000 1.076 67 L CA 2.866 57.517 54.840 -0.314 0.000 0.758 67 L CB -0.662 41.257 42.059 -0.234 0.000 0.890 67 L HN -0.661 7.587 8.230 0.034 0.003 0.433 68 A N -0.899 121.875 122.820 -0.076 0.000 1.884 68 A HA -0.322 3.979 4.320 -0.031 0.000 0.219 68 A C 2.229 179.800 177.584 -0.022 0.000 1.197 68 A CA 3.172 55.187 52.037 -0.037 0.000 0.637 68 A CB -0.871 18.117 19.000 -0.020 0.000 0.827 68 A HN 0.724 8.713 8.150 -0.050 0.131 0.450 69 L N -2.179 119.018 121.223 -0.043 0.000 2.093 69 L HA -0.201 4.117 4.340 -0.037 0.000 0.208 69 L C 1.610 178.471 176.870 -0.016 0.000 1.085 69 L CA 2.858 57.673 54.840 -0.042 0.000 0.755 69 L CB -0.829 41.184 42.059 -0.075 0.000 0.904 69 L HN -0.429 7.687 8.230 -0.051 0.083 0.435 70 V N 1.012 120.875 119.914 -0.085 0.000 2.295 70 V HA -0.568 3.523 4.120 -0.048 0.000 0.246 70 V C 2.594 178.656 176.094 -0.054 0.000 1.049 70 V CA 4.079 66.311 62.300 -0.113 0.000 1.024 70 V CB -0.978 30.632 31.823 -0.354 0.000 0.648 70 V HN 0.173 8.200 8.190 -0.131 0.085 0.447 71 K N -1.204 119.156 120.400 -0.067 0.000 2.063 71 K HA -0.419 3.875 4.320 -0.044 0.000 0.208 71 K C 1.947 178.564 176.600 0.028 0.000 1.048 71 K CA 3.685 59.954 56.287 -0.029 0.000 0.928 71 K CB -0.434 32.043 32.500 -0.039 0.000 0.713 71 K HN 0.843 8.902 8.250 -0.102 0.129 0.442 72 H N 1.134 120.185 119.070 -0.032 0.000 2.251 72 H HA -0.333 4.222 4.556 -0.002 0.000 0.294 72 H C 2.305 177.654 175.328 0.036 0.000 1.078 72 H CA 4.104 60.148 56.048 -0.005 0.000 1.246 72 H CB 0.120 29.870 29.762 -0.019 0.000 1.358 72 H HN -0.420 7.858 8.280 0.141 0.086 0.488 73 V N -1.670 118.391 119.914 0.245 0.000 2.720 73 V HA -0.436 3.881 4.120 0.328 0.000 0.256 73 V C 2.052 178.257 176.094 0.185 0.000 1.082 73 V CA 3.271 65.706 62.300 0.226 0.000 1.101 73 V CB -1.315 30.582 31.823 0.123 0.000 0.693 73 V HN -0.323 8.003 8.190 0.227 0.000 0.479 74 Q N 0.791 120.646 119.800 0.092 0.000 2.049 74 Q HA -0.179 4.365 4.340 0.085 -0.153 0.198 74 Q C 3.343 179.346 176.000 0.006 0.000 0.971 74 Q CA 3.231 59.065 55.803 0.052 0.000 0.833 74 Q CB -0.170 28.577 28.738 0.015 0.000 0.896 74 Q HN -0.093 8.123 8.270 0.071 0.096 0.434 75 S N -0.974 114.707 115.700 -0.031 0.000 2.428 75 S HA -0.195 4.238 4.470 -0.060 0.000 0.230 75 S C 1.606 176.154 174.600 -0.086 0.000 1.014 75 S CA 2.514 60.671 58.200 -0.072 0.000 0.957 75 S CB 0.033 63.172 63.200 -0.103 0.000 0.784 75 S HN 0.407 8.521 8.310 -0.035 0.175 0.499 76 K N -1.034 119.336 120.400 -0.051 0.000 2.057 76 K HA -0.113 4.158 4.320 -0.082 0.000 0.207 76 K C 0.729 177.293 176.600 -0.061 0.000 1.049 76 K CA 0.999 57.282 56.287 -0.008 0.000 0.931 76 K CB 0.589 33.201 32.500 0.186 0.000 0.714 76 K HN -0.045 8.078 8.250 -0.020 0.115 0.440 77 G N -3.362 105.397 108.800 -0.068 0.000 2.519 77 G HA2 -0.168 3.600 3.960 -0.321 0.000 0.229 77 G HA3 -0.168 3.440 3.960 -0.588 0.000 0.229 77 G C -1.525 172.788 174.900 -0.978 0.000 1.333 77 G CA 0.037 44.867 45.100 -0.450 0.000 0.939 77 G HN -0.665 7.667 8.290 0.069 0.000 0.501 78 Y N -2.517 117.635 120.300 -0.247 0.000 2.283 78 Y HA 0.142 4.302 4.550 -0.651 0.000 0.329 78 Y C -2.462 173.407 175.900 -0.052 0.000 1.181 78 Y CA -2.739 55.133 58.100 -0.381 0.000 1.283 78 Y CB 2.242 40.448 38.460 -0.424 0.000 1.186 78 Y HN -0.516 7.762 8.280 -0.003 0.000 0.436 79 P HA 0.283 4.780 4.420 0.129 0.000 0.281 79 P C -0.061 177.400 177.300 0.269 0.000 1.252 79 P CA -0.498 62.715 63.100 0.189 0.000 0.778 79 P CB 1.484 33.274 31.700 0.151 0.000 0.895 80 N N 4.842 123.653 118.700 0.185 0.000 2.021 80 N HA -0.519 4.539 4.740 0.226 -0.182 0.198 80 N C 1.264 176.889 175.510 0.191 0.000 1.041 80 N CA 3.435 56.601 53.050 0.193 0.000 0.862 80 N CB -0.141 38.436 38.487 0.150 0.000 1.048 80 N HN 0.328 8.783 8.380 0.124 0.000 0.427 81 E N -4.980 115.312 120.200 0.152 0.000 2.253 81 E HA -0.427 3.991 4.350 0.113 0.000 0.202 81 E C 1.031 177.696 176.600 0.108 0.000 1.014 81 E CA 2.394 58.865 56.400 0.119 0.000 0.823 81 E CB -0.564 29.193 29.700 0.094 0.000 0.736 81 E HN 0.242 8.684 8.360 0.135 0.000 0.478 82 R N -2.407 118.190 120.500 0.161 0.000 2.038 82 R HA 0.123 4.475 4.340 0.019 0.000 0.214 82 R C 1.165 177.489 176.300 0.039 0.000 1.249 82 R CA 1.467 57.631 56.100 0.106 0.000 1.025 82 R CB 1.338 31.782 30.300 0.241 0.000 0.911 82 R HN -0.344 7.880 8.270 0.223 0.180 0.456 83 F N -2.352 117.677 119.950 0.132 0.000 2.377 83 F HA 0.135 4.892 4.527 0.135 -0.149 0.328 83 F C -1.065 174.812 175.800 0.129 0.000 1.094 83 F CA -0.043 58.049 58.000 0.154 0.000 1.093 83 F CB 1.820 40.968 39.000 0.248 0.000 1.214 83 F HN 0.485 9.148 8.300 0.770 0.099 0.518 84 E N -1.707 118.657 120.200 0.274 0.000 2.238 84 E HA 0.417 4.888 4.350 0.202 0.000 0.267 84 E C -2.014 174.694 176.600 0.179 0.000 0.887 84 E CA -1.890 54.629 56.400 0.197 0.000 0.769 84 E CB 3.091 32.877 29.700 0.143 0.000 1.187 84 E HN 1.133 9.519 8.360 0.260 0.130 0.416 85 L N 2.850 124.160 121.223 0.145 0.000 2.292 85 L HA 0.706 5.294 4.340 0.105 -0.185 0.284 85 L C -0.721 176.218 176.870 0.114 0.000 1.065 85 L CA -0.711 54.194 54.840 0.108 0.000 0.806 85 L CB 0.732 42.832 42.059 0.068 0.000 1.175 85 L HN 0.624 8.944 8.230 0.149 0.000 0.431 86 L N -0.703 120.606 121.223 0.144 0.000 2.256 86 L HA 1.006 5.623 4.340 0.129 -0.200 0.261 86 L C 0.442 177.450 176.870 0.230 0.000 1.022 86 L CA -2.188 52.750 54.840 0.164 0.000 0.828 86 L CB 2.887 45.031 42.059 0.142 0.000 1.374 86 L HN 1.159 9.365 8.230 0.167 0.124 0.436 87 T N -4.021 110.660 114.554 0.212 0.000 2.819 87 T HA 0.630 5.337 4.350 0.243 -0.211 0.271 87 T C -0.042 174.871 174.700 0.354 0.000 0.986 87 T CA -2.527 59.713 62.100 0.235 0.000 0.989 87 T CB 2.041 70.955 68.868 0.075 0.000 1.396 87 T HN -0.150 8.179 8.240 0.149 0.000 0.597 88 N N 0.983 119.859 118.700 0.294 0.000 2.333 88 N HA -0.014 4.950 4.740 0.373 0.000 0.183 88 N C -1.451 174.224 175.510 0.275 0.000 1.030 88 N CA 1.426 54.684 53.050 0.346 0.000 0.867 88 N CB 1.668 40.375 38.487 0.366 0.000 1.027 88 N HN -0.112 8.514 8.380 0.137 -0.163 0.435 89 F N -5.466 114.525 119.950 0.069 0.000 2.686 89 F HA 0.276 4.908 4.527 0.021 -0.093 0.315 89 F C -2.954 172.867 175.800 0.036 0.000 1.088 89 F CA -2.795 55.225 58.000 0.033 0.000 1.034 89 F CB -0.600 38.412 39.000 0.021 0.000 1.280 89 F HN -0.487 7.723 8.300 -0.150 0.000 0.463 90 P HA 0.074 4.665 4.420 0.284 0.000 0.276 90 P C -0.881 176.484 177.300 0.109 0.000 1.244 90 P CA -0.797 62.420 63.100 0.194 0.000 0.801 90 P CB 1.333 33.119 31.700 0.142 0.000 1.006 91 R N 0.956 121.513 120.500 0.096 0.000 2.507 91 R HA -0.181 4.198 4.340 0.065 0.000 0.341 91 R C -0.199 176.148 176.300 0.078 0.000 0.960 91 R CA 0.577 56.716 56.100 0.066 0.000 1.032 91 R CB -0.875 29.446 30.300 0.034 0.000 0.933 91 R HN 0.307 8.635 8.270 0.097 0.000 0.418 92 R N 5.179 125.740 120.500 0.102 0.000 2.513 92 R HA 0.190 4.640 4.340 0.184 0.000 0.301 92 R C -1.588 174.830 176.300 0.196 0.000 0.968 92 R CA -1.217 54.982 56.100 0.165 0.000 0.872 92 R CB 3.152 33.532 30.300 0.132 0.000 1.177 92 R HN 0.301 8.627 8.270 0.093 0.000 0.444 93 K N 6.902 127.529 120.400 0.380 0.000 2.219 93 K HA 0.061 4.606 4.320 0.157 -0.131 0.280 93 K C -0.497 176.075 176.600 -0.046 0.000 1.104 93 K CA -0.617 55.819 56.287 0.247 0.000 0.925 93 K CB -0.185 32.496 32.500 0.302 0.000 1.261 93 K HN -0.027 8.611 8.250 0.648 0.000 0.445 94 L N 6.936 128.137 121.223 -0.036 0.000 2.838 94 L HA -0.293 3.917 4.340 -0.217 0.000 0.287 94 L C -1.178 175.655 176.870 -0.063 0.000 1.124 94 L CA 1.581 56.367 54.840 -0.090 0.000 1.091 94 L CB -2.100 39.975 42.059 0.027 0.000 1.448 94 L HN 0.289 8.545 8.230 0.044 0.000 0.455 95 S N 3.408 118.897 115.700 -0.352 0.000 6.368 95 S HA -0.091 4.139 4.470 -0.400 0.000 0.099 95 S C 0.506 174.840 174.600 -0.444 0.000 1.212 95 S CA 1.186 59.193 58.200 -0.322 0.000 1.376 95 S CB 0.188 63.359 63.200 -0.049 0.000 1.894 95 S HN -0.116 7.763 8.310 -0.719 0.000 0.547 96 H N 3.699 122.705 119.070 -0.107 0.000 2.272 96 H HA -0.392 4.104 4.556 -0.100 0.000 0.289 96 H C 2.226 177.479 175.328 -0.125 0.000 1.100 96 H CA 2.578 58.568 56.048 -0.097 0.000 1.209 96 H CB -0.850 28.883 29.762 -0.048 0.000 1.348 96 H HN -0.492 7.624 8.280 -0.273 0.000 0.481 97 L N -3.738 117.350 121.223 -0.225 0.000 1.988 97 L HA -0.330 4.029 4.340 0.032 0.000 0.240 97 L C 0.597 177.368 176.870 -0.166 0.000 1.096 97 L CA 2.029 56.804 54.840 -0.107 0.000 0.827 97 L CB -0.572 41.404 42.059 -0.137 0.000 0.916 97 L HN -0.046 7.707 8.230 -0.796 0.000 0.440 98 D N -6.072 114.173 120.400 -0.258 0.000 2.993 98 D HA 0.056 4.441 4.640 -0.425 0.000 0.284 98 D C -1.816 174.359 176.300 -0.208 0.000 1.172 98 D CA -0.434 53.396 54.000 -0.283 0.000 0.729 98 D CB 0.910 41.641 40.800 -0.114 0.000 1.270 98 D HN -0.359 7.847 8.370 -0.273 0.000 0.436 99 Y N -2.313 117.973 120.300 -0.023 0.000 2.535 99 Y HA 0.177 4.710 4.550 -0.028 0.000 0.266 99 Y C 1.198 177.090 175.900 -0.013 0.000 1.088 99 Y CA 0.779 58.868 58.100 -0.020 0.000 1.285 99 Y CB 0.987 39.442 38.460 -0.009 0.000 1.166 99 Y HN 0.021 8.261 8.280 -0.067 0.000 0.525 100 D N -1.453 119.029 120.400 0.137 0.000 2.351 100 D HA -0.115 4.576 4.640 0.084 0.000 0.216 100 D C 0.393 176.723 176.300 0.050 0.000 0.968 100 D CA 1.638 55.685 54.000 0.077 0.000 0.899 100 D CB -0.538 40.291 40.800 0.048 0.000 0.907 100 D HN 0.219 8.650 8.370 0.102 0.000 0.514 101 I N -7.055 113.544 120.570 0.048 0.000 3.080 101 I HA 0.135 4.316 4.170 0.018 0.000 0.213 101 I C -0.854 175.281 176.117 0.029 0.000 1.298 101 I CA 0.042 61.358 61.300 0.027 0.000 0.726 101 I CB 0.450 38.458 38.000 0.012 0.000 1.751 101 I HN -0.805 7.378 8.210 0.057 0.062 0.957 102 T N -5.339 109.225 114.554 0.016 0.000 2.908 102 T HA 0.369 4.868 4.350 0.013 -0.141 0.290 102 T C 1.745 176.447 174.700 0.002 0.000 1.034 102 T CA -2.020 60.086 62.100 0.009 0.000 1.010 102 T CB 3.057 71.926 68.868 0.002 0.000 1.068 102 T HN -0.305 7.941 8.240 0.010 0.000 0.481 103 L N 2.113 123.333 121.223 -0.005 0.000 2.211 103 L HA -0.561 3.772 4.340 -0.013 0.000 0.216 103 L C 1.403 178.260 176.870 -0.021 0.000 1.092 103 L CA 3.866 58.696 54.840 -0.017 0.000 0.767 103 L CB -0.864 41.177 42.059 -0.029 0.000 0.894 103 L HN 0.693 8.919 8.230 -0.006 0.000 0.437 104 Q N -1.322 118.468 119.800 -0.017 0.000 1.994 104 Q HA -0.342 3.982 4.340 -0.026 0.000 0.198 104 Q C 2.818 178.808 176.000 -0.016 0.000 0.976 104 Q CA 2.990 58.782 55.803 -0.019 0.000 0.828 104 Q CB -0.175 28.554 28.738 -0.015 0.000 0.894 104 Q HN -0.438 7.794 8.270 -0.013 0.030 0.432 105 E N 0.837 121.032 120.200 -0.008 0.000 2.065 105 E HA -0.385 3.962 4.350 -0.005 0.000 0.201 105 E C 1.987 178.581 176.600 -0.009 0.000 1.016 105 E CA 2.204 58.601 56.400 -0.006 0.000 0.818 105 E CB -0.716 28.982 29.700 -0.002 0.000 0.749 105 E HN -0.676 7.624 8.360 -0.006 0.057 0.453 106 A N -4.677 118.137 122.820 -0.011 0.000 2.076 106 A HA -0.256 4.046 4.320 -0.030 0.000 0.220 106 A C -0.539 177.033 177.584 -0.021 0.000 1.160 106 A CA 0.881 52.907 52.037 -0.018 0.000 0.653 106 A CB 0.270 19.267 19.000 -0.006 0.000 0.801 106 A HN -0.161 7.986 8.150 -0.005 0.000 0.455 107 G N -5.341 103.444 108.800 -0.025 0.000 2.370 107 G HA2 -0.317 3.691 3.960 -0.040 0.000 0.268 107 G HA3 -0.317 3.622 3.960 -0.035 0.000 0.268 107 G C -0.556 174.309 174.900 -0.059 0.000 1.122 107 G CA 0.380 45.456 45.100 -0.039 0.000 0.963 107 G HN -0.021 8.042 8.290 -0.022 0.213 0.500 108 L N -3.156 118.033 121.223 -0.056 0.000 3.366 108 L HA 0.254 4.543 4.340 -0.084 0.000 0.304 108 L C -1.727 175.102 176.870 -0.069 0.000 1.292 108 L CA -1.193 53.605 54.840 -0.069 0.000 1.012 108 L CB 0.340 42.361 42.059 -0.062 0.000 1.414 108 L HN 0.137 8.340 8.230 -0.045 0.000 0.603 109 C N -2.104 117.158 119.300 -0.063 0.000 2.634 109 C HA 0.410 4.837 4.460 -0.056 0.000 0.313 109 C C -1.130 173.827 174.990 -0.055 0.000 1.198 109 C CA -3.796 55.190 59.018 -0.054 0.000 1.605 109 C CB 2.359 30.076 27.740 -0.039 0.000 2.196 109 C HN -0.504 7.636 8.230 -0.062 0.053 0.486 110 P HA -0.044 4.352 4.420 -0.040 0.000 0.214 110 P C -1.005 176.263 177.300 -0.053 0.000 1.162 110 P CA 1.370 64.445 63.100 -0.042 0.000 0.871 110 P CB 0.645 32.327 31.700 -0.031 0.000 0.783 111 Q N -2.456 117.310 119.800 -0.056 0.000 2.322 111 Q HA 0.206 4.646 4.340 -0.072 -0.143 0.265 111 Q C -0.893 175.057 176.000 -0.082 0.000 0.985 111 Q CA -0.787 54.977 55.803 -0.065 0.000 0.849 111 Q CB 1.952 30.660 28.738 -0.049 0.000 1.274 111 Q HN -0.459 7.781 8.270 -0.050 0.000 0.449 112 E N 3.807 123.948 120.200 -0.099 0.000 2.408 112 E HA 0.273 4.558 4.350 -0.108 0.000 0.275 112 E C -1.883 174.636 176.600 -0.135 0.000 0.935 112 E CA -2.175 54.158 56.400 -0.112 0.000 0.775 112 E CB 4.405 34.036 29.700 -0.116 0.000 1.277 112 E HN 0.569 8.867 8.360 -0.104 0.000 0.455 113 T N 5.982 120.461 114.554 -0.125 0.000 2.738 113 T HA 0.247 4.386 4.350 -0.351 0.000 0.298 113 T C -1.314 173.160 174.700 -0.376 0.000 0.962 113 T CA -0.037 61.881 62.100 -0.304 0.000 0.972 113 T CB 0.412 69.123 68.868 -0.262 0.000 0.928 113 T HN 0.246 8.455 8.240 -0.051 0.000 0.474 114 V N 8.085 127.743 119.914 -0.427 0.000 2.368 114 V HA 0.345 4.632 4.120 -0.094 -0.224 0.266 114 V C -1.025 174.809 176.094 -0.433 0.000 1.045 114 V CA -0.309 61.820 62.300 -0.284 0.000 0.899 114 V CB 0.461 32.157 31.823 -0.211 0.000 1.006 114 V HN 0.570 8.503 8.190 -0.418 0.006 0.470 115 F N 7.478 127.373 119.950 -0.091 0.000 2.422 115 F HA 0.185 4.728 4.527 -0.144 -0.103 0.333 115 F C -0.449 175.304 175.800 -0.077 0.000 1.095 115 F CA -1.139 56.805 58.000 -0.093 0.000 1.038 115 F CB 2.716 41.693 39.000 -0.038 0.000 1.156 115 F HN 0.862 9.212 8.300 0.299 0.130 0.483 116 V N 2.810 122.750 119.914 0.044 0.000 2.383 116 V HA 0.126 4.397 4.120 0.062 -0.114 0.275 116 V C -1.325 174.874 176.094 0.174 0.000 1.036 116 V CA -0.281 62.036 62.300 0.028 0.000 0.889 116 V CB -0.016 31.663 31.823 -0.239 0.000 0.985 116 V HN 0.931 8.998 8.190 -0.012 0.116 0.459 117 Q N 5.568 125.511 119.800 0.239 0.000 2.433 117 Q HA 0.313 4.798 4.340 0.241 0.000 0.279 117 Q C -1.621 174.533 176.000 0.257 0.000 1.105 117 Q CA -2.367 53.575 55.803 0.232 0.000 0.815 117 Q CB 5.150 33.970 28.738 0.136 0.000 1.403 117 Q HN 0.768 9.068 8.270 0.232 0.109 0.435 118 E N 0.975 121.230 120.200 0.091 0.000 2.259 118 E HA -0.059 3.980 4.350 -0.518 0.000 0.281 118 E C -1.175 175.351 176.600 -0.122 0.000 1.037 118 E CA 0.212 56.484 56.400 -0.214 0.000 0.854 118 E CB 0.930 30.465 29.700 -0.276 0.000 1.051 118 E HN 0.349 8.764 8.360 0.093 0.000 0.409 119 S N 6.169 121.778 115.700 -0.151 0.000 2.525 119 S HA 0.219 4.841 4.470 -0.018 -0.163 0.290 119 S C 0.272 174.827 174.600 -0.075 0.000 1.152 119 S CA -1.036 57.133 58.200 -0.051 0.000 1.072 119 S CB 1.955 65.166 63.200 0.019 0.000 1.027 119 S HN 0.286 8.329 8.310 -0.265 0.108 0.500 120 G N 2.513 111.292 108.800 -0.036 0.000 2.481 120 G HA2 0.140 4.070 3.960 -0.050 0.000 0.251 120 G HA3 0.140 4.088 3.960 -0.020 0.000 0.251 120 G C -2.235 172.652 174.900 -0.021 0.000 1.492 120 G CA -0.943 44.137 45.100 -0.033 0.000 1.060 120 G HN -0.018 8.263 8.290 -0.016 0.000 0.553 121 P HA -0.094 4.325 4.420 -0.002 0.000 0.268 121 P C -1.427 175.878 177.300 0.009 0.000 1.541 121 P CA -0.062 63.037 63.100 -0.002 0.000 1.093 121 P CB -1.690 30.009 31.700 -0.002 0.000 1.551 122 S N 4.881 120.591 115.700 0.018 0.000 3.454 122 S HA -0.452 4.042 4.470 0.040 0.000 0.508 122 S C 0.123 174.741 174.600 0.029 0.000 0.738 122 S CA 0.519 58.737 58.200 0.029 0.000 1.383 122 S CB -0.221 62.995 63.200 0.027 0.000 0.945 122 S HN 0.028 8.349 8.310 0.017 0.000 0.768 123 S N 1.267 116.990 115.700 0.038 0.000 1.577 123 S HA -0.430 4.073 4.470 0.055 0.000 0.240 123 S C -0.174 174.442 174.600 0.026 0.000 0.755 123 S CA 2.530 60.754 58.200 0.041 0.000 1.398 123 S CB 0.006 63.229 63.200 0.039 0.000 1.552 123 S HN 0.639 8.977 8.310 0.046 0.000 0.510 124 G N 0.000 108.810 108.800 0.016 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 124 G CA 0.000 45.105 45.100 0.008 0.000 0.502 124 G HN 0.000 8.236 8.290 0.017 0.065 0.925