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 2ehr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPNF SHWGPPRIVE IFREPNVSLG ISIVGGQTVI KRLKNGEELK DATA SEQUENCE GIFIKQVLED SPAGKTNALK TGDKILEVSG VDLQNASHSE AVEAIKNAGN DATA SEQUENCE PVVFIVQSLS STPRVIP 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 S N -0.527 115.178 115.700 0.009 0.000 2.441 2 S HA -0.165 4.309 4.470 0.007 0.000 0.242 2 S C 0.908 175.513 174.600 0.008 0.000 1.018 2 S CA 1.249 59.453 58.200 0.008 0.000 0.988 2 S CB 0.445 63.650 63.200 0.007 0.000 0.778 2 S HN -0.051 8.265 8.310 0.010 0.000 0.498 3 S N -1.227 114.479 115.700 0.009 0.000 2.830 3 S HA 0.070 4.544 4.470 0.008 0.000 0.249 3 S C -0.257 174.349 174.600 0.011 0.000 1.084 3 S CA -0.143 58.062 58.200 0.009 0.000 0.852 3 S CB 1.073 64.279 63.200 0.010 0.000 0.802 3 S HN -0.446 7.813 8.310 0.011 0.058 0.481 4 G N 1.070 109.877 108.800 0.013 0.000 2.705 4 G HA2 -0.142 3.828 3.960 0.016 0.000 0.686 4 G HA3 -0.142 3.826 3.960 0.013 0.000 0.686 4 G C -1.942 172.969 174.900 0.019 0.000 1.285 4 G CA -0.493 44.616 45.100 0.015 0.000 0.800 4 G HN -0.480 7.818 8.290 0.014 0.000 0.611 5 S N 0.526 116.240 115.700 0.023 0.000 2.548 5 S HA 0.193 4.678 4.470 0.027 0.000 0.276 5 S C -0.459 174.161 174.600 0.032 0.000 1.129 5 S CA -0.148 58.069 58.200 0.029 0.000 0.931 5 S CB 1.270 64.492 63.200 0.036 0.000 1.068 5 S HN 0.016 8.338 8.310 0.021 0.000 0.480 6 S N 5.666 121.388 115.700 0.037 0.000 2.779 6 S HA 0.225 4.716 4.470 0.035 0.000 0.293 6 S C -0.663 173.976 174.600 0.064 0.000 1.150 6 S CA 0.130 58.354 58.200 0.041 0.000 1.057 6 S CB 0.513 63.732 63.200 0.032 0.000 1.021 6 S HN 0.257 8.589 8.310 0.037 0.000 0.485 7 G N 2.726 111.571 108.800 0.076 0.000 3.112 7 G HA2 -0.052 3.994 3.960 0.144 0.000 0.234 7 G HA3 -0.052 3.990 3.960 0.137 0.000 0.234 7 G C -2.807 172.180 174.900 0.146 0.000 3.847 7 G CA 0.326 45.502 45.100 0.128 0.000 0.449 7 G HN 0.079 8.405 8.290 0.060 0.000 0.332 8 P HA -0.063 4.416 4.420 0.097 0.000 0.244 8 P C -0.870 176.522 177.300 0.154 0.000 1.723 8 P CA -0.952 62.208 63.100 0.100 0.000 1.110 8 P CB -1.194 30.529 31.700 0.038 0.000 1.972 9 N N -0.994 117.833 118.700 0.211 0.000 2.758 9 N HA -0.455 4.449 4.740 0.273 0.000 0.248 9 N C -2.038 173.643 175.510 0.285 0.000 1.076 9 N CA 1.058 54.241 53.050 0.221 0.000 0.696 9 N CB -0.812 37.749 38.487 0.124 0.000 0.979 9 N HN 0.187 8.660 8.380 0.230 0.046 0.550 10 F N 0.393 120.398 119.950 0.092 0.000 2.427 10 F HA 0.065 4.613 4.527 0.036 0.000 0.348 10 F C -0.113 175.724 175.800 0.061 0.000 1.125 10 F CA -1.220 56.816 58.000 0.059 0.000 0.989 10 F CB 0.536 39.568 39.000 0.054 0.000 1.165 10 F HN -0.720 7.793 8.300 0.355 0.000 0.442 11 S N 5.129 120.629 115.700 -0.334 0.000 3.631 11 S HA -0.452 3.719 4.470 -0.498 0.000 0.366 11 S C -1.452 173.010 174.600 -0.230 0.000 0.993 11 S CA -0.064 57.918 58.200 -0.364 0.000 1.167 11 S CB -0.269 62.791 63.200 -0.233 0.000 0.909 11 S HN 0.594 8.638 8.310 -0.444 0.000 0.478 12 H N 1.141 120.104 119.070 -0.178 0.000 3.145 12 H HA -0.178 4.439 4.556 0.102 0.000 0.263 12 H C -0.733 174.524 175.328 -0.118 0.000 1.057 12 H CA 0.603 56.627 56.048 -0.041 0.000 1.477 12 H CB -0.337 29.419 29.762 -0.011 0.000 1.529 12 H HN 0.062 8.344 8.280 0.008 0.004 0.508 13 W N 5.509 126.824 121.300 0.025 0.000 2.416 13 W HA 0.047 4.750 4.660 0.072 0.000 0.318 13 W C 0.107 176.685 176.519 0.098 0.000 1.150 13 W CA -0.815 56.562 57.345 0.053 0.000 1.392 13 W CB -0.049 29.416 29.460 0.009 0.000 1.311 13 W HN -0.264 8.101 8.180 0.309 0.000 0.436 14 G N 4.758 113.723 108.800 0.274 0.000 2.479 14 G HA2 0.010 4.124 3.960 0.257 0.000 0.275 14 G HA3 0.010 4.059 3.960 0.149 0.000 0.275 14 G C -1.919 173.086 174.900 0.175 0.000 1.421 14 G CA -0.915 44.313 45.100 0.213 0.000 1.059 14 G HN -0.118 8.285 8.290 0.187 0.000 0.535 15 P HA 0.208 4.678 4.420 0.085 0.000 0.272 15 P C -1.865 175.486 177.300 0.084 0.000 1.230 15 P CA -1.469 61.684 63.100 0.089 0.000 0.788 15 P CB -0.820 30.919 31.700 0.066 0.000 0.949 16 P HA 0.193 4.811 4.420 0.065 -0.159 0.273 16 P C -0.696 176.634 177.300 0.051 0.000 1.250 16 P CA -0.483 62.649 63.100 0.053 0.000 0.793 16 P CB 1.065 32.782 31.700 0.028 0.000 1.011 17 R N -2.401 118.131 120.500 0.053 0.000 2.564 17 R HA 0.421 4.788 4.340 0.045 0.000 0.284 17 R C -1.144 175.192 176.300 0.060 0.000 1.031 17 R CA -1.222 54.909 56.100 0.053 0.000 0.904 17 R CB 2.616 32.949 30.300 0.055 0.000 1.199 17 R HN 0.255 8.559 8.270 0.056 0.000 0.443 18 I N 3.768 124.369 120.570 0.053 0.000 2.353 18 I HA 0.612 5.048 4.170 0.072 -0.222 0.293 18 I C -0.390 175.771 176.117 0.073 0.000 0.992 18 I CA -0.822 60.514 61.300 0.061 0.000 1.268 18 I CB 1.663 39.688 38.000 0.041 0.000 1.387 18 I HN 0.287 8.524 8.210 0.044 0.000 0.478 19 V N 8.241 128.219 119.914 0.107 0.000 2.623 19 V HA 0.239 4.408 4.120 0.082 0.000 0.304 19 V C -1.754 174.425 176.094 0.141 0.000 1.054 19 V CA -1.122 61.242 62.300 0.107 0.000 0.882 19 V CB 3.867 35.742 31.823 0.087 0.000 1.002 19 V HN 0.267 8.538 8.190 0.136 0.000 0.424 20 E N 7.336 127.608 120.200 0.120 0.000 2.152 20 E HA 0.218 4.640 4.350 0.121 0.000 0.285 20 E C -0.936 175.766 176.600 0.169 0.000 1.043 20 E CA -0.190 56.291 56.400 0.135 0.000 0.839 20 E CB 0.484 30.267 29.700 0.138 0.000 1.069 20 E HN 0.283 8.704 8.360 0.103 0.000 0.399 21 I N 4.501 125.172 120.570 0.169 0.000 2.389 21 I HA 0.189 4.466 4.170 0.180 0.000 0.288 21 I C -1.089 175.112 176.117 0.139 0.000 0.999 21 I CA -1.119 60.282 61.300 0.168 0.000 1.129 21 I CB 2.027 40.105 38.000 0.130 0.000 1.288 21 I HN 0.652 8.821 8.210 0.165 0.140 0.444 22 F N 7.466 127.443 119.950 0.045 0.000 2.421 22 F HA 0.067 4.618 4.527 0.041 0.000 0.358 22 F C -0.551 175.269 175.800 0.034 0.000 1.115 22 F CA -0.396 57.626 58.000 0.036 0.000 1.160 22 F CB 0.916 39.929 39.000 0.023 0.000 1.123 22 F HN 0.549 9.089 8.300 0.400 0.000 0.508 23 R N 3.096 123.650 120.500 0.090 0.000 2.679 23 R HA -0.014 4.373 4.340 0.079 0.000 0.268 23 R C -0.859 175.506 176.300 0.108 0.000 1.044 23 R CA -0.087 56.060 56.100 0.079 0.000 1.105 23 R CB 0.487 30.804 30.300 0.028 0.000 0.989 23 R HN 0.284 8.528 8.270 -0.044 0.000 0.447 24 E N 0.553 120.799 120.200 0.077 0.000 2.235 24 E HA 0.447 4.847 4.350 0.083 0.000 0.265 24 E C -0.874 175.754 176.600 0.047 0.000 0.940 24 E CA -3.114 53.326 56.400 0.066 0.000 0.819 24 E CB 1.374 31.105 29.700 0.052 0.000 1.206 24 E HN 0.096 8.493 8.360 0.062 0.000 0.409 25 P HA -0.084 4.354 4.420 0.029 0.000 0.196 25 P C 0.219 177.533 177.300 0.023 0.000 1.105 25 P CA 1.709 64.827 63.100 0.030 0.000 0.866 25 P CB 0.080 31.797 31.700 0.028 0.000 0.706 26 N N -1.332 117.380 118.700 0.020 0.000 2.091 26 N HA -0.256 4.492 4.740 0.014 0.000 0.193 26 N C 0.121 175.641 175.510 0.016 0.000 1.021 26 N CA 1.519 54.578 53.050 0.016 0.000 0.862 26 N CB 0.034 38.529 38.487 0.013 0.000 1.018 26 N HN 0.154 8.546 8.380 0.020 0.000 0.429 27 V N -2.132 117.793 119.914 0.019 0.000 2.732 27 V HA 0.083 4.213 4.120 0.016 0.000 0.310 27 V C -1.560 174.548 176.094 0.024 0.000 1.053 27 V CA -1.646 60.665 62.300 0.019 0.000 0.957 27 V CB 2.556 34.389 31.823 0.017 0.000 1.018 27 V HN -0.619 7.574 8.190 0.022 0.010 0.452 28 S N 1.857 117.570 115.700 0.022 0.000 2.607 28 S HA 0.091 4.579 4.470 0.029 0.000 0.272 28 S C 0.859 175.477 174.600 0.029 0.000 1.166 28 S CA -0.919 57.297 58.200 0.026 0.000 1.021 28 S CB 1.153 64.367 63.200 0.022 0.000 1.113 28 S HN -0.057 8.264 8.310 0.018 0.000 0.531 29 L N 0.402 121.647 121.223 0.036 0.000 2.265 29 L HA -0.223 4.141 4.340 0.041 0.000 0.215 29 L C 0.317 177.184 176.870 -0.005 0.000 1.117 29 L CA 1.899 56.758 54.840 0.031 0.000 0.782 29 L CB 0.222 42.319 42.059 0.063 0.000 0.914 29 L HN 0.325 8.580 8.230 0.041 0.000 0.441 30 G N -5.140 103.659 108.800 -0.002 0.000 2.143 30 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.249 30 G HA3 -0.326 3.623 3.960 -0.018 0.000 0.249 30 G C -1.023 173.857 174.900 -0.032 0.000 0.981 30 G CA 0.681 45.773 45.100 -0.014 0.000 0.665 30 G HN -0.100 8.158 8.290 0.011 0.038 0.528 31 I N -2.473 118.074 120.570 -0.038 0.000 2.562 31 I HA 0.402 4.657 4.170 -0.061 -0.122 0.301 31 I C -0.791 175.332 176.117 0.010 0.000 1.003 31 I CA -1.106 60.161 61.300 -0.055 0.000 1.127 31 I CB 2.484 40.380 38.000 -0.173 0.000 1.304 31 I HN -0.583 7.566 8.210 -0.018 0.050 0.446 32 S N 2.449 118.167 115.700 0.029 0.000 2.704 32 S HA 0.534 5.036 4.470 0.053 0.000 0.296 32 S C -1.713 172.952 174.600 0.109 0.000 1.138 32 S CA -1.373 56.866 58.200 0.064 0.000 0.875 32 S CB 2.620 65.859 63.200 0.066 0.000 1.151 32 S HN -0.172 8.147 8.310 0.016 0.000 0.500 33 I N -3.655 117.008 120.570 0.156 0.000 2.802 33 I HA 0.899 5.481 4.170 0.219 -0.280 0.298 33 I C -1.787 174.581 176.117 0.417 0.000 1.176 33 I CA -2.135 59.313 61.300 0.247 0.000 1.025 33 I CB 4.348 42.471 38.000 0.205 0.000 1.243 33 I HN 0.093 8.389 8.210 0.143 0.000 0.424 34 V N 2.253 122.341 119.914 0.290 0.000 3.211 34 V HA 0.519 4.688 4.120 0.082 0.000 0.319 34 V C 0.288 176.364 176.094 -0.031 0.000 1.096 34 V CA -2.200 60.170 62.300 0.117 0.000 1.029 34 V CB 1.404 33.264 31.823 0.063 0.000 1.137 34 V HN 0.526 8.883 8.190 0.278 0.000 0.453 35 G N 0.999 109.667 108.800 -0.219 0.000 2.698 35 G HA2 -0.350 3.457 3.960 -0.254 0.000 0.346 35 G HA3 -0.350 3.551 3.960 -0.097 0.000 0.346 35 G C -0.903 173.839 174.900 -0.263 0.000 1.287 35 G CA 1.011 45.975 45.100 -0.226 0.000 0.990 35 G HN 0.358 8.532 8.290 -0.193 0.000 0.545 36 G N 1.753 110.563 108.800 0.016 0.000 2.788 36 G HA2 -0.370 3.697 3.960 0.178 0.000 0.301 36 G HA3 -0.370 3.822 3.960 0.296 -0.054 0.301 36 G C -1.333 173.620 174.900 0.088 0.000 1.000 36 G CA -0.487 44.702 45.100 0.148 0.000 1.267 36 G HN 0.126 8.437 8.290 0.036 0.000 0.578 37 Q N 3.358 123.196 119.800 0.063 0.000 2.399 37 Q HA 0.357 4.720 4.340 0.039 0.000 0.276 37 Q C -1.720 174.301 176.000 0.035 0.000 1.098 37 Q CA -1.750 54.076 55.803 0.039 0.000 0.827 37 Q CB 3.268 32.017 28.738 0.020 0.000 1.386 37 Q HN -0.440 7.874 8.270 0.073 0.000 0.443 38 T N -1.158 113.411 114.554 0.024 0.000 2.986 38 T HA 0.146 4.681 4.350 0.014 -0.176 0.264 38 T C -0.771 173.934 174.700 0.008 0.000 0.964 38 T CA -0.886 61.223 62.100 0.015 0.000 0.895 38 T CB 1.064 69.940 68.868 0.013 0.000 1.163 38 T HN 0.121 8.374 8.240 0.022 0.000 0.517 39 V N 2.559 122.478 119.914 0.008 0.000 2.668 39 V HA 0.177 4.298 4.120 0.003 0.000 0.304 39 V C -1.513 174.583 176.094 0.003 0.000 1.071 39 V CA -0.133 62.170 62.300 0.004 0.000 0.894 39 V CB 1.832 33.657 31.823 0.004 0.000 1.008 39 V HN -0.280 7.917 8.190 0.011 0.000 0.425 40 I N 4.021 124.592 120.570 0.002 0.000 3.095 40 I HA 0.294 4.464 4.170 0.000 0.000 0.310 40 I C -0.849 175.268 176.117 -0.000 0.000 1.196 40 I CA -1.639 59.661 61.300 0.001 0.000 0.985 40 I CB 2.962 40.963 38.000 0.001 0.000 1.250 40 I HN -0.181 8.030 8.210 0.001 0.000 0.446 41 K N 2.809 123.208 120.400 -0.001 0.000 2.511 41 K HA -0.141 4.178 4.320 -0.001 0.000 0.280 41 K C 0.259 176.858 176.600 -0.001 0.000 1.008 41 K CA 0.835 57.122 56.287 -0.001 0.000 1.050 41 K CB 0.711 33.210 32.500 -0.001 0.000 0.889 41 K HN 0.082 8.332 8.250 -0.001 0.000 0.484 42 R N 4.410 124.909 120.500 -0.001 0.000 2.060 42 R HA -0.262 4.077 4.340 -0.001 0.000 0.225 42 R C 0.394 176.693 176.300 -0.001 0.000 1.155 42 R CA 1.904 58.003 56.100 -0.001 0.000 0.930 42 R CB -0.294 30.006 30.300 -0.001 0.000 0.829 42 R HN 0.343 8.613 8.270 -0.001 0.000 0.433 43 L N -1.582 119.640 121.223 -0.001 0.000 2.198 43 L HA -0.259 4.080 4.340 -0.000 0.000 0.218 43 L C 0.596 177.466 176.870 0.000 0.000 1.084 43 L CA 1.931 56.771 54.840 -0.000 0.000 0.779 43 L CB -0.740 41.319 42.059 -0.000 0.000 0.890 43 L HN -0.388 7.842 8.230 -0.001 0.000 0.439 44 K N -0.297 120.103 120.400 0.000 0.000 2.543 44 K HA -0.208 4.112 4.320 0.001 0.000 0.279 44 K C -1.088 175.513 176.600 0.002 0.000 1.001 44 K CA 1.021 57.308 56.287 0.001 0.000 1.088 44 K CB 0.283 32.783 32.500 0.000 0.000 0.863 44 K HN -0.270 7.942 8.250 -0.000 0.038 0.488 45 N N 3.627 122.329 118.700 0.003 0.000 2.478 45 N HA 0.057 4.800 4.740 0.005 0.000 0.291 45 N C -1.367 174.148 175.510 0.008 0.000 1.090 45 N CA -0.422 52.631 53.050 0.005 0.000 0.911 45 N CB 0.905 39.395 38.487 0.004 0.000 1.546 45 N HN 0.086 8.468 8.380 0.004 0.000 0.500 46 G N 2.473 111.280 108.800 0.011 0.000 2.677 46 G HA2 0.020 3.991 3.960 0.018 0.000 0.283 46 G HA3 0.020 3.991 3.960 0.018 0.000 0.283 46 G C -1.647 173.267 174.900 0.025 0.000 1.221 46 G CA 0.329 45.440 45.100 0.018 0.000 0.851 46 G HN 0.078 8.374 8.290 0.010 0.000 0.504 47 E N -0.973 119.250 120.200 0.037 0.000 2.606 47 E HA 0.054 4.427 4.350 0.039 0.000 0.224 47 E C 0.337 176.970 176.600 0.056 0.000 0.930 47 E CA -0.290 56.141 56.400 0.051 0.000 1.125 47 E CB 0.565 30.311 29.700 0.078 0.000 1.123 47 E HN 0.150 8.534 8.360 0.040 0.000 0.522 48 E N 0.421 120.647 120.200 0.043 0.000 2.451 48 E HA 0.023 4.404 4.350 0.051 0.000 0.256 48 E C -0.217 176.393 176.600 0.015 0.000 1.294 48 E CA 0.012 56.431 56.400 0.031 0.000 1.005 48 E CB 0.557 30.263 29.700 0.010 0.000 0.990 48 E HN -0.220 8.162 8.360 0.037 0.000 0.505 49 L N -2.060 119.161 121.223 -0.004 0.000 2.341 49 L HA 0.468 4.823 4.340 0.025 0.000 0.267 49 L C -0.374 176.508 176.870 0.021 0.000 1.009 49 L CA -1.189 53.667 54.840 0.027 0.000 0.819 49 L CB 0.926 43.059 42.059 0.124 0.000 1.323 49 L HN 0.048 8.257 8.230 -0.034 0.000 0.425 50 K N -1.674 118.780 120.400 0.091 0.000 2.464 50 K HA 0.038 4.382 4.320 0.041 0.000 0.206 50 K C 0.280 176.994 176.600 0.189 0.000 1.186 50 K CA -0.292 56.048 56.287 0.087 0.000 0.990 50 K CB 0.902 33.426 32.500 0.040 0.000 1.003 50 K HN 0.262 8.568 8.250 0.094 0.000 0.562 51 G N 0.552 109.500 108.800 0.246 0.000 2.846 51 G HA2 -0.085 4.161 3.960 0.064 0.000 0.257 51 G HA3 -0.085 3.871 3.960 -0.007 0.000 0.257 51 G C -0.480 174.591 174.900 0.286 0.000 1.253 51 G CA -0.165 45.024 45.100 0.149 0.000 0.918 51 G HN -0.454 7.963 8.290 0.211 0.000 0.597 52 I N -0.519 120.087 120.570 0.060 0.000 2.395 52 I HA 0.004 4.364 4.170 0.317 0.000 0.289 52 I C -1.022 175.103 176.117 0.013 0.000 1.023 52 I CA -1.823 59.569 61.300 0.154 0.000 1.350 52 I CB -0.992 37.056 38.000 0.080 0.000 1.409 52 I HN -0.067 8.109 8.210 -0.057 0.000 0.507 53 F N 4.979 124.977 119.950 0.079 0.000 2.546 53 F HA 0.423 5.134 4.527 0.099 -0.125 0.320 53 F C 0.023 175.889 175.800 0.109 0.000 1.076 53 F CA -2.397 55.660 58.000 0.096 0.000 0.928 53 F CB 3.634 42.692 39.000 0.096 0.000 1.189 53 F HN 0.154 8.778 8.300 0.540 0.000 0.465 54 I N 2.966 123.687 120.570 0.251 0.000 2.752 54 I HA -0.202 4.266 4.170 0.150 -0.207 0.286 54 I C 0.791 177.006 176.117 0.164 0.000 1.180 54 I CA 1.650 63.050 61.300 0.168 0.000 1.404 54 I CB -0.796 37.266 38.000 0.102 0.000 1.389 54 I HN 0.244 8.485 8.210 0.227 0.105 0.549 55 K N 9.298 129.784 120.400 0.144 0.000 2.044 55 K HA -0.231 4.161 4.320 0.120 0.000 0.204 55 K C -1.377 175.269 176.600 0.077 0.000 1.049 55 K CA 1.850 58.207 56.287 0.118 0.000 0.945 55 K CB 1.348 33.928 32.500 0.133 0.000 0.724 55 K HN 0.486 8.743 8.250 0.145 0.081 0.440 56 Q N -6.762 113.074 119.800 0.059 0.000 2.545 56 Q HA 0.029 4.388 4.340 0.032 0.000 0.273 56 Q C -2.836 173.172 176.000 0.013 0.000 0.975 56 Q CA -0.248 55.575 55.803 0.034 0.000 0.876 56 Q CB 2.925 31.682 28.738 0.032 0.000 1.472 56 Q HN -0.949 7.359 8.270 0.064 0.000 0.389 57 V N 2.126 122.039 119.914 -0.002 0.000 2.577 57 V HA 0.734 5.082 4.120 -0.028 -0.244 0.303 57 V C -0.241 175.843 176.094 -0.016 0.000 1.042 57 V CA -1.414 60.872 62.300 -0.023 0.000 0.872 57 V CB 2.242 34.038 31.823 -0.045 0.000 0.998 57 V HN 0.217 8.409 8.190 0.003 0.000 0.423 58 L N 8.046 129.260 121.223 -0.015 0.000 2.470 58 L HA 0.076 4.413 4.340 -0.005 0.000 0.243 58 L C 0.861 177.723 176.870 -0.013 0.000 1.227 58 L CA 0.150 54.985 54.840 -0.009 0.000 0.824 58 L CB 0.428 42.484 42.059 -0.005 0.000 1.175 58 L HN 0.454 8.673 8.230 -0.019 0.000 0.503 59 E N -1.265 118.930 120.200 -0.008 0.000 2.206 59 E HA -0.155 4.188 4.350 -0.012 0.000 0.195 59 E C 0.949 177.545 176.600 -0.007 0.000 0.935 59 E CA 1.853 58.248 56.400 -0.009 0.000 0.875 59 E CB 0.435 30.131 29.700 -0.006 0.000 0.841 59 E HN 0.428 8.785 8.360 -0.005 0.000 0.477 60 D N -0.937 119.461 120.400 -0.004 0.000 2.663 60 D HA -0.019 4.620 4.640 -0.002 0.000 0.243 60 D C -0.873 175.428 176.300 0.001 0.000 1.218 60 D CA -0.561 53.438 54.000 -0.001 0.000 0.846 60 D CB -1.675 39.125 40.800 0.001 0.000 1.014 60 D HN -0.000 8.368 8.370 -0.003 0.000 0.476 61 S N -0.376 115.323 115.700 -0.003 0.000 2.671 61 S HA 0.329 4.803 4.470 0.007 0.000 0.299 61 S C -1.258 173.342 174.600 0.001 0.000 1.116 61 S CA -2.081 56.119 58.200 0.000 0.000 0.912 61 S CB 1.791 64.987 63.200 -0.007 0.000 1.130 61 S HN -0.563 7.616 8.310 -0.007 0.127 0.501 62 P HA 0.030 4.467 4.420 0.029 0.000 0.226 62 P C -0.497 176.804 177.300 0.001 0.000 1.153 62 P CA 1.631 64.747 63.100 0.027 0.000 0.777 62 P CB 0.145 31.886 31.700 0.069 0.000 0.794 63 A N -2.624 120.173 122.820 -0.038 0.000 2.095 63 A HA 0.146 4.407 4.320 -0.099 0.000 0.212 63 A C 1.816 179.355 177.584 -0.076 0.000 1.162 63 A CA 1.714 53.693 52.037 -0.097 0.000 0.753 63 A CB 0.105 18.995 19.000 -0.184 0.000 0.840 63 A HN 0.098 8.182 8.150 -0.032 0.047 0.468 64 G N -2.360 106.412 108.800 -0.047 0.000 2.551 64 G HA2 -0.164 3.771 3.960 -0.042 0.000 0.216 64 G HA3 -0.164 3.983 3.960 -0.027 -0.203 0.216 64 G C 0.746 175.631 174.900 -0.024 0.000 1.137 64 G CA 1.109 46.188 45.100 -0.035 0.000 0.798 64 G HN -0.423 7.740 8.290 -0.037 0.105 0.536 65 K N -1.040 119.350 120.400 -0.018 0.000 2.186 65 K HA -0.058 4.256 4.320 -0.011 0.000 0.202 65 K C 1.691 178.285 176.600 -0.010 0.000 1.052 65 K CA 1.500 57.780 56.287 -0.011 0.000 0.965 65 K CB 0.134 32.630 32.500 -0.006 0.000 0.746 65 K HN -0.703 7.502 8.250 -0.018 0.034 0.457 66 T N -4.311 110.236 114.554 -0.012 0.000 3.051 66 T HA -0.209 4.142 4.350 0.001 0.000 0.269 66 T C 0.629 175.321 174.700 -0.012 0.000 1.127 66 T CA 0.865 62.961 62.100 -0.007 0.000 1.107 66 T CB 0.130 68.993 68.868 -0.008 0.000 0.898 66 T HN -0.429 7.800 8.240 -0.018 0.000 0.517 67 N N -2.665 116.023 118.700 -0.019 0.000 2.644 67 N HA -0.329 4.399 4.740 -0.021 0.000 0.248 67 N C -0.694 174.807 175.510 -0.015 0.000 1.150 67 N CA 1.501 54.541 53.050 -0.017 0.000 0.727 67 N CB -1.582 36.899 38.487 -0.011 0.000 1.091 67 N HN 0.187 8.493 8.380 -0.023 0.060 0.556 68 A N -3.383 119.424 122.820 -0.021 0.000 2.390 68 A HA 0.134 4.452 4.320 -0.003 0.000 0.232 68 A C -1.018 176.551 177.584 -0.025 0.000 1.233 68 A CA 0.268 52.298 52.037 -0.012 0.000 0.907 68 A CB 1.435 20.436 19.000 0.001 0.000 0.967 68 A HN -0.471 7.600 8.150 -0.030 0.061 0.512 69 L N -2.636 118.555 121.223 -0.052 0.000 2.464 69 L HA 0.127 4.443 4.340 -0.040 0.000 0.266 69 L C -1.746 175.094 176.870 -0.051 0.000 0.965 69 L CA -0.305 54.491 54.840 -0.073 0.000 0.833 69 L CB 2.522 44.469 42.059 -0.187 0.000 1.296 69 L HN -0.568 7.569 8.230 -0.052 0.062 0.405 70 K N -1.256 119.133 120.400 -0.018 0.000 2.533 70 K HA 0.411 4.723 4.320 -0.014 0.000 0.272 70 K C -1.120 175.499 176.600 0.032 0.000 0.985 70 K CA -2.266 54.020 56.287 -0.001 0.000 0.876 70 K CB 3.770 36.272 32.500 0.002 0.000 1.452 70 K HN -0.263 8.153 8.250 -0.001 -0.167 0.439 71 T N 1.207 115.783 114.554 0.037 0.000 2.934 71 T HA -0.498 3.975 4.350 0.085 -0.073 0.306 71 T C 1.545 176.303 174.700 0.097 0.000 1.042 71 T CA 2.764 64.905 62.100 0.068 0.000 1.145 71 T CB -0.307 68.591 68.868 0.051 0.000 0.982 71 T HN 0.229 8.481 8.240 0.021 0.000 0.544 72 G N 8.219 117.119 108.800 0.168 0.000 2.339 72 G HA2 -0.376 3.729 3.960 0.243 0.000 0.209 72 G HA3 -0.376 3.675 3.960 0.153 0.000 0.209 72 G C -0.318 174.826 174.900 0.407 0.000 1.015 72 G CA -0.327 44.914 45.100 0.235 0.000 0.635 72 G HN 0.722 9.010 8.290 0.188 0.114 0.499 73 D N 1.284 121.854 120.400 0.282 0.000 2.341 73 D HA -0.237 4.625 4.640 0.371 0.000 0.235 73 D C -1.149 175.274 176.300 0.205 0.000 1.265 73 D CA 1.924 56.095 54.000 0.284 0.000 0.888 73 D CB 0.794 41.683 40.800 0.148 0.000 1.192 73 D HN -0.480 7.927 8.370 0.188 0.076 0.462 74 K N 0.707 121.089 120.400 -0.031 0.000 2.507 74 K HA 0.373 4.091 4.320 -1.228 -0.135 0.253 74 K C -0.770 175.602 176.600 -0.380 0.000 0.969 74 K CA -1.071 54.784 56.287 -0.721 0.000 0.908 74 K CB 1.419 33.235 32.500 -1.141 0.000 1.127 74 K HN 0.030 8.370 8.250 0.149 0.000 0.437 75 I N 6.856 127.256 120.570 -0.284 0.000 2.436 75 I HA -0.269 3.885 4.170 -0.026 0.000 0.289 75 I C -0.779 175.235 176.117 -0.171 0.000 1.083 75 I CA 1.238 62.474 61.300 -0.107 0.000 1.372 75 I CB -0.537 37.472 38.000 0.015 0.000 1.408 75 I HN 0.902 8.822 8.210 -0.322 0.097 0.516 76 L N 5.425 126.566 121.223 -0.136 0.000 2.515 76 L HA 0.155 4.401 4.340 -0.157 0.000 0.223 76 L C -0.262 176.541 176.870 -0.112 0.000 1.079 76 L CA 0.585 55.344 54.840 -0.135 0.000 0.857 76 L CB 0.500 42.486 42.059 -0.121 0.000 1.050 76 L HN 0.826 8.893 8.230 -0.093 0.107 0.476 77 E N -3.138 116.992 120.200 -0.118 0.000 2.388 77 E HA 0.537 5.007 4.350 -0.143 -0.206 0.281 77 E C -2.750 173.713 176.600 -0.228 0.000 1.046 77 E CA -0.641 55.673 56.400 -0.143 0.000 0.825 77 E CB 4.628 34.264 29.700 -0.106 0.000 1.243 77 E HN -0.680 7.617 8.360 -0.106 0.000 0.438 78 V N 2.891 122.631 119.914 -0.290 0.000 2.668 78 V HA 0.556 4.539 4.120 -0.529 -0.180 0.304 78 V C -0.561 175.345 176.094 -0.314 0.000 1.071 78 V CA -1.828 60.187 62.300 -0.475 0.000 0.894 78 V CB 2.465 33.829 31.823 -0.766 0.000 1.008 78 V HN 0.079 8.135 8.190 -0.225 0.000 0.425 79 S N 7.599 123.143 115.700 -0.260 0.000 3.358 79 S HA -0.272 4.116 4.470 -0.136 0.000 0.309 79 S C -0.253 174.272 174.600 -0.125 0.000 1.247 79 S CA 1.532 59.631 58.200 -0.168 0.000 0.961 79 S CB -0.397 62.702 63.200 -0.168 0.000 1.074 79 S HN 1.053 9.067 8.310 -0.275 0.131 0.625 80 G N -3.053 105.674 108.800 -0.122 0.000 2.164 80 G HA2 -0.272 3.826 3.960 -0.080 0.000 0.212 80 G HA3 -0.272 3.643 3.960 -0.075 0.000 0.212 80 G C -1.569 173.276 174.900 -0.090 0.000 1.031 80 G CA -0.182 44.864 45.100 -0.090 0.000 0.730 80 G HN -0.066 8.077 8.290 -0.145 0.060 0.501 81 V N -0.371 119.476 119.914 -0.113 0.000 2.483 81 V HA 0.124 4.196 4.120 -0.081 0.000 0.297 81 V C -1.888 174.144 176.094 -0.102 0.000 1.027 81 V CA -2.043 60.197 62.300 -0.101 0.000 0.855 81 V CB 2.717 34.475 31.823 -0.108 0.000 0.995 81 V HN -0.984 7.097 8.190 -0.141 0.024 0.424 82 D N 9.062 129.414 120.400 -0.079 0.000 2.363 82 D HA -0.106 4.627 4.640 -0.082 -0.142 0.263 82 D C -0.198 176.058 176.300 -0.073 0.000 1.258 82 D CA 1.300 55.256 54.000 -0.074 0.000 0.907 82 D CB -0.305 40.460 40.800 -0.058 0.000 1.107 82 D HN 0.402 8.731 8.370 -0.068 0.000 0.495 83 L N 4.405 125.578 121.223 -0.084 0.000 2.766 83 L HA 0.170 4.476 4.340 -0.057 0.000 0.242 83 L C 1.857 178.691 176.870 -0.060 0.000 1.136 83 L CA -0.348 54.449 54.840 -0.071 0.000 0.933 83 L CB -0.080 41.926 42.059 -0.087 0.000 1.241 83 L HN -0.329 7.844 8.230 -0.096 0.000 0.522 84 Q N 1.897 121.652 119.800 -0.074 0.000 1.967 84 Q HA -0.408 3.868 4.340 -0.107 0.000 0.210 84 Q C 1.318 177.293 176.000 -0.041 0.000 1.005 84 Q CA 3.764 59.520 55.803 -0.079 0.000 0.862 84 Q CB -0.031 28.656 28.738 -0.085 0.000 0.939 84 Q HN -0.411 7.757 8.270 -0.079 0.054 0.417 85 N N -3.305 115.376 118.700 -0.032 0.000 2.362 85 N HA -0.011 4.725 4.740 -0.006 0.000 0.204 85 N C -1.657 173.850 175.510 -0.005 0.000 1.166 85 N CA -0.018 53.023 53.050 -0.014 0.000 0.831 85 N CB 0.110 38.586 38.487 -0.018 0.000 1.008 85 N HN -0.323 8.033 8.380 -0.040 0.000 0.472 86 A N -0.004 122.812 122.820 -0.007 0.000 2.331 86 A HA 0.190 4.509 4.320 -0.001 0.000 0.283 86 A C -0.789 176.813 177.584 0.030 0.000 1.142 86 A CA -0.940 51.097 52.037 0.001 0.000 0.812 86 A CB 1.387 20.377 19.000 -0.016 0.000 1.074 86 A HN -0.507 7.381 8.150 -0.017 0.252 0.497 87 S N 3.677 119.400 115.700 0.038 0.000 2.634 87 S HA -0.202 4.425 4.470 0.077 -0.111 0.254 87 S C 0.406 175.077 174.600 0.120 0.000 1.299 87 S CA 0.159 58.403 58.200 0.073 0.000 0.974 87 S CB 1.074 64.310 63.200 0.061 0.000 1.001 87 S HN 0.129 8.453 8.310 0.024 0.000 0.584 88 H N 0.921 120.004 119.070 0.022 0.000 2.353 88 H HA -0.250 4.329 4.556 0.038 0.000 0.300 88 H C 2.363 177.704 175.328 0.021 0.000 1.090 88 H CA 3.598 59.663 56.048 0.029 0.000 1.327 88 H CB 0.203 29.982 29.762 0.029 0.000 1.383 88 H HN 0.361 8.719 8.280 0.213 0.051 0.508 89 S N -1.187 114.546 115.700 0.055 0.000 2.395 89 S HA -0.184 4.247 4.470 -0.065 0.000 0.225 89 S C 2.029 176.616 174.600 -0.023 0.000 1.027 89 S CA 3.318 61.510 58.200 -0.013 0.000 0.965 89 S CB -0.526 62.683 63.200 0.015 0.000 0.812 89 S HN -0.527 7.851 8.310 0.114 0.000 0.482 90 E N 1.026 121.224 120.200 -0.002 0.000 2.118 90 E HA -0.315 4.024 4.350 -0.018 0.000 0.195 90 E C 2.291 178.871 176.600 -0.033 0.000 0.992 90 E CA 3.005 59.396 56.400 -0.014 0.000 0.804 90 E CB -0.216 29.482 29.700 -0.004 0.000 0.741 90 E HN -0.509 7.863 8.360 0.021 0.000 0.458 91 A N -1.508 121.292 122.820 -0.033 0.000 1.935 91 A HA -0.096 4.187 4.320 -0.063 0.000 0.214 91 A C 2.020 179.562 177.584 -0.070 0.000 1.178 91 A CA 2.717 54.724 52.037 -0.052 0.000 0.640 91 A CB -0.426 18.560 19.000 -0.024 0.000 0.825 91 A HN -0.441 7.683 8.150 -0.016 0.017 0.447 92 V N 0.007 119.868 119.914 -0.089 0.000 2.231 92 V HA -0.617 3.455 4.120 -0.080 0.000 0.248 92 V C 1.941 177.999 176.094 -0.060 0.000 1.054 92 V CA 4.501 66.747 62.300 -0.090 0.000 1.015 92 V CB -0.432 31.315 31.823 -0.127 0.000 0.638 92 V HN -0.519 7.537 8.190 -0.102 0.072 0.444 93 E N -1.697 118.471 120.200 -0.054 0.000 2.171 93 E HA -0.460 3.867 4.350 -0.038 0.000 0.197 93 E C 2.285 178.852 176.600 -0.055 0.000 0.997 93 E CA 3.135 59.508 56.400 -0.045 0.000 0.810 93 E CB -0.655 29.022 29.700 -0.038 0.000 0.738 93 E HN -0.172 8.155 8.360 -0.055 0.000 0.467 94 A N -0.960 121.818 122.820 -0.070 0.000 1.877 94 A HA -0.199 4.069 4.320 -0.086 0.000 0.216 94 A C 1.449 178.966 177.584 -0.111 0.000 1.186 94 A CA 2.467 54.447 52.037 -0.095 0.000 0.620 94 A CB -0.424 18.505 19.000 -0.118 0.000 0.822 94 A HN -0.625 7.360 8.150 -0.068 0.124 0.443 95 I N -2.943 117.568 120.570 -0.098 0.000 2.315 95 I HA -0.335 3.754 4.170 -0.135 0.000 0.248 95 I C 2.303 178.404 176.117 -0.025 0.000 1.117 95 I CA 3.186 64.447 61.300 -0.064 0.000 1.404 95 I CB 0.256 38.281 38.000 0.042 0.000 1.071 95 I HN -0.553 7.607 8.210 -0.084 0.000 0.419 96 K N -1.696 118.688 120.400 -0.026 0.000 2.228 96 K HA -0.162 4.154 4.320 -0.006 0.000 0.202 96 K C 0.455 177.036 176.600 -0.032 0.000 1.051 96 K CA 2.603 58.878 56.287 -0.019 0.000 0.960 96 K CB 0.153 32.643 32.500 -0.017 0.000 0.743 96 K HN -0.080 8.149 8.250 -0.034 0.000 0.458 97 N N -1.269 117.404 118.700 -0.045 0.000 2.238 97 N HA 0.129 4.844 4.740 -0.041 0.000 0.222 97 N C -1.537 173.935 175.510 -0.065 0.000 1.133 97 N CA -0.113 52.908 53.050 -0.049 0.000 0.854 97 N CB 0.596 39.056 38.487 -0.045 0.000 1.041 97 N HN -0.014 8.109 8.380 -0.052 0.226 0.510 98 A N 0.419 123.192 122.820 -0.078 0.000 2.347 98 A HA 0.049 4.306 4.320 -0.105 0.000 0.287 98 A C -0.307 177.217 177.584 -0.100 0.000 1.199 98 A CA -0.431 51.545 52.037 -0.102 0.000 0.851 98 A CB 0.067 18.989 19.000 -0.130 0.000 1.118 98 A HN -1.062 6.868 8.150 -0.069 0.179 0.525 99 G N 2.040 110.783 108.800 -0.095 0.000 2.298 99 G HA2 -0.325 3.585 3.960 -0.083 0.000 0.284 99 G HA3 -0.325 3.586 3.960 -0.082 0.000 0.284 99 G C -0.688 174.128 174.900 -0.139 0.000 1.013 99 G CA -0.036 45.007 45.100 -0.095 0.000 1.365 99 G HN 0.239 8.476 8.290 -0.089 0.000 0.415 100 N N 3.608 122.203 118.700 -0.174 0.000 2.151 100 N HA -0.174 4.426 4.740 -0.363 -0.078 0.265 100 N C -0.645 174.653 175.510 -0.355 0.000 1.254 100 N CA -0.802 52.053 53.050 -0.325 0.000 0.823 100 N CB 0.025 38.314 38.487 -0.330 0.000 1.061 100 N HN -0.473 7.826 8.380 -0.135 0.000 0.472 101 P HA -0.015 3.734 4.420 -1.118 0.000 0.274 101 P C -1.767 175.350 177.300 -0.305 0.000 1.260 101 P CA -0.467 62.205 63.100 -0.713 0.000 0.793 101 P CB 1.288 32.629 31.700 -0.598 0.000 1.048 102 V N 0.992 120.791 119.914 -0.192 0.000 2.277 102 V HA 0.059 4.111 4.120 -0.113 0.000 0.269 102 V C -0.495 175.636 176.094 0.062 0.000 1.036 102 V CA -1.059 61.209 62.300 -0.054 0.000 0.821 102 V CB -0.831 31.022 31.823 0.051 0.000 1.052 102 V HN 0.400 8.342 8.190 -0.220 0.116 0.462 103 V N 8.462 128.361 119.914 -0.024 0.000 2.775 103 V HA 0.261 4.686 4.120 0.126 -0.229 0.299 103 V C -0.181 175.896 176.094 -0.029 0.000 1.062 103 V CA -0.829 61.491 62.300 0.034 0.000 1.063 103 V CB 0.127 31.941 31.823 -0.016 0.000 0.994 103 V HN 0.153 8.291 8.190 -0.087 0.000 0.483 104 F N 5.497 125.436 119.950 -0.018 0.000 2.518 104 F HA 0.377 4.997 4.527 -0.028 -0.109 0.323 104 F C -0.773 175.016 175.800 -0.017 0.000 1.129 104 F CA -0.638 57.350 58.000 -0.019 0.000 0.920 104 F CB 4.282 43.276 39.000 -0.011 0.000 1.160 104 F HN 0.486 8.838 8.300 0.263 0.106 0.440 105 I N 5.010 125.624 120.570 0.073 0.000 2.460 105 I HA 0.568 5.017 4.170 0.064 -0.240 0.277 105 I C -1.476 174.666 176.117 0.041 0.000 1.057 105 I CA -0.699 60.626 61.300 0.042 0.000 1.179 105 I CB 0.125 38.114 38.000 -0.018 0.000 1.329 105 I HN 0.981 9.174 8.210 -0.028 0.000 0.478 106 V N 0.837 120.798 119.914 0.078 0.000 3.181 106 V HA 1.028 5.338 4.120 -0.003 -0.192 0.314 106 V C -1.834 174.306 176.094 0.076 0.000 1.173 106 V CA -4.109 58.224 62.300 0.056 0.000 1.052 106 V CB 3.978 35.855 31.823 0.090 0.000 1.123 106 V HN -0.346 7.905 8.190 0.102 0.000 0.454 107 Q N -1.535 118.340 119.800 0.125 0.000 2.337 107 Q HA 0.316 4.747 4.340 0.153 0.000 0.260 107 Q C -1.623 174.566 176.000 0.315 0.000 0.982 107 Q CA -1.814 54.118 55.803 0.215 0.000 0.734 107 Q CB 2.014 30.906 28.738 0.257 0.000 1.272 107 Q HN -0.326 8.013 8.270 0.114 0.000 0.461 108 S N 3.749 119.546 115.700 0.162 0.000 2.488 108 S HA -0.111 4.511 4.470 0.093 -0.096 0.278 108 S C 0.534 175.106 174.600 -0.046 0.000 1.259 108 S CA 0.059 58.301 58.200 0.070 0.000 1.061 108 S CB 0.615 63.832 63.200 0.029 0.000 0.910 108 S HN 0.148 8.531 8.310 0.122 0.000 0.491 109 L N 6.237 127.285 121.223 -0.292 0.000 2.473 109 L HA -0.138 3.843 4.340 -0.599 0.000 0.265 109 L C 1.024 177.726 176.870 -0.280 0.000 1.243 109 L CA 0.082 54.587 54.840 -0.558 0.000 0.822 109 L CB 0.777 42.260 42.059 -0.959 0.000 1.101 109 L HN 0.382 8.441 8.230 -0.285 0.000 0.507 110 S N 0.171 115.717 115.700 -0.257 0.000 2.870 110 S HA -0.277 4.130 4.470 -0.105 0.000 0.334 110 S C -0.773 173.747 174.600 -0.134 0.000 1.115 110 S CA 1.553 59.664 58.200 -0.147 0.000 1.570 110 S CB -0.950 62.177 63.200 -0.121 0.000 1.405 110 S HN 0.163 8.273 8.310 -0.333 0.000 0.605 111 S N 5.565 121.203 115.700 -0.103 0.000 2.752 111 S HA 0.406 4.830 4.470 -0.075 0.000 0.284 111 S C -1.839 172.729 174.600 -0.053 0.000 1.189 111 S CA -0.445 57.707 58.200 -0.081 0.000 0.835 111 S CB 1.280 64.426 63.200 -0.091 0.000 1.192 111 S HN -0.062 8.187 8.310 -0.091 0.006 0.506 112 T N -0.021 114.508 114.554 -0.042 0.000 2.893 112 T HA 0.561 4.895 4.350 -0.027 0.000 0.293 112 T C -2.364 172.322 174.700 -0.023 0.000 1.027 112 T CA -2.417 59.666 62.100 -0.029 0.000 0.988 112 T CB 1.486 70.338 68.868 -0.025 0.000 1.043 112 T HN 0.064 8.278 8.240 -0.044 0.000 0.461 113 P HA 0.250 4.662 4.420 -0.014 0.000 0.306 113 P C -1.270 176.022 177.300 -0.013 0.000 1.301 113 P CA -0.143 62.949 63.100 -0.014 0.000 0.744 113 P CB 0.730 32.424 31.700 -0.010 0.000 1.400 114 R N -1.531 118.962 120.500 -0.011 0.000 2.837 114 R HA 0.337 4.671 4.340 -0.010 0.000 0.271 114 R C -1.190 175.105 176.300 -0.009 0.000 0.993 114 R CA -0.731 55.364 56.100 -0.010 0.000 0.931 114 R CB 1.347 31.642 30.300 -0.010 0.000 1.206 114 R HN 0.052 8.315 8.270 -0.010 0.000 0.474 115 V N 2.638 122.547 119.914 -0.008 0.000 2.973 115 V HA 0.339 4.455 4.120 -0.007 0.000 0.314 115 V C -0.380 175.710 176.094 -0.007 0.000 1.066 115 V CA -1.905 60.391 62.300 -0.007 0.000 1.021 115 V CB 1.421 33.240 31.823 -0.006 0.000 1.076 115 V HN -0.046 8.139 8.190 -0.008 0.000 0.462 116 I N 1.432 121.999 120.570 -0.006 0.000 2.662 116 I HA 0.429 4.595 4.170 -0.006 0.000 0.291 116 I C -1.764 174.350 176.117 -0.005 0.000 1.046 116 I CA -1.720 59.576 61.300 -0.006 0.000 1.361 116 I CB -0.396 37.601 38.000 -0.006 0.000 1.429 116 I HN 0.011 8.217 8.210 -0.006 0.000 0.558 117 P HA 0.000 4.417 4.420 -0.004 0.000 0.216 117 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 117 P CB 0.000 31.698 31.700 -0.004 0.000 0.726