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 1fht_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVPETRPNHT IYINNLNEKI KKDELKKSLY AIFSQFGQIL DILVSRSLKM DATA SEQUENCE RGQAFVIFKE VSSATNALRS MQGFPFYDKP MRIQYAKTDS DIIAKMKGTF DATA SEQUENCE VERDRKREKR KPKSQE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 V N 4.193 124.104 119.914 -0.006 0.000 3.572 2 V HA 0.417 4.534 4.120 -0.005 0.000 0.245 2 V C -2.723 173.367 176.094 -0.006 0.000 0.932 2 V CA -0.643 61.654 62.300 -0.005 0.000 1.085 2 V CB 1.564 33.386 31.823 -0.002 0.000 0.913 2 V HN 0.924 9.114 8.190 0.000 0.000 0.505 3 P HA 0.361 4.781 4.420 0.000 0.000 0.260 3 P C 0.422 177.711 177.300 -0.018 0.000 1.651 3 P CA 0.402 63.491 63.100 -0.017 0.000 1.139 3 P CB 0.666 32.351 31.700 -0.025 0.000 1.756 4 E N 0.647 120.843 120.200 -0.007 0.000 3.771 4 E HA -0.305 4.042 4.350 -0.005 0.000 0.271 4 E C 0.799 177.407 176.600 0.014 0.000 1.545 4 E CA 2.117 58.520 56.400 0.005 0.000 2.358 4 E CB -0.679 29.018 29.700 -0.004 0.000 2.055 4 E HN 0.483 8.843 8.360 0.000 0.000 0.431 5 T N -0.191 114.386 114.554 0.038 0.000 2.896 5 T HA 0.134 4.480 4.350 -0.005 0.000 0.238 5 T C 0.535 175.168 174.700 -0.110 0.000 1.045 5 T CA 0.602 62.763 62.100 0.101 0.000 1.248 5 T CB -0.033 69.036 68.868 0.336 0.000 0.955 5 T HN 0.553 8.793 8.240 0.000 0.000 0.416 6 R N 1.181 121.464 120.500 -0.362 0.000 0.913 6 R HA -0.086 4.251 4.340 -0.005 0.000 0.433 6 R C -3.318 172.176 176.300 -1.343 0.000 1.364 6 R CA -0.223 55.524 56.100 -0.589 0.000 1.039 6 R CB -1.096 29.029 30.300 -0.291 0.000 3.164 6 R HN 0.274 8.544 8.270 0.000 0.000 0.522 7 P HA 0.250 4.670 4.420 0.000 0.000 0.276 7 P C -0.286 176.830 177.300 -0.308 0.000 1.244 7 P CA -0.177 62.431 63.100 -0.819 0.000 0.801 7 P CB 0.605 32.108 31.700 -0.327 0.000 1.006 8 N N -0.121 118.557 118.700 -0.036 0.000 2.361 8 N HA -0.025 4.712 4.740 -0.005 0.000 0.253 8 N C 0.513 176.130 175.510 0.178 0.000 1.413 8 N CA -0.019 53.067 53.050 0.061 0.000 0.821 8 N CB -0.457 38.076 38.487 0.077 0.000 1.380 8 N HN 0.783 9.163 8.380 0.000 0.000 0.493 9 H N -1.129 117.978 119.070 0.062 0.000 3.631 9 H HA -0.170 4.383 4.556 -0.006 0.000 0.202 9 H C -1.314 174.116 175.328 0.169 0.000 1.029 9 H CA 1.746 57.850 56.048 0.093 0.000 1.208 9 H CB -1.420 28.376 29.762 0.057 0.000 1.124 9 H HN 0.178 8.458 8.280 0.000 0.000 0.329 10 T N 1.708 116.189 114.554 -0.122 0.000 2.957 10 T HA 0.572 4.919 4.350 -0.005 0.000 0.336 10 T C 0.276 175.012 174.700 0.060 0.000 1.462 10 T CA -0.215 61.810 62.100 -0.124 0.000 1.073 10 T CB 2.457 71.142 68.868 -0.305 0.000 1.319 10 T HN 0.470 8.710 8.240 0.000 0.000 0.485 11 I N -0.702 119.889 120.570 0.035 0.000 3.237 11 I HA 0.858 5.025 4.170 -0.005 0.000 0.308 11 I C -1.520 174.636 176.117 0.065 0.000 1.093 11 I CA -1.175 60.098 61.300 -0.046 0.000 1.001 11 I CB 1.927 39.754 38.000 -0.288 0.000 1.245 11 I HN 0.634 8.844 8.210 0.000 0.000 0.485 12 Y N 1.895 122.157 120.300 -0.064 0.000 2.536 12 Y HA 0.712 5.259 4.550 -0.006 0.000 0.347 12 Y C -0.936 174.893 175.900 -0.117 0.000 1.000 12 Y CA -0.891 57.204 58.100 -0.009 0.000 1.051 12 Y CB 1.740 40.238 38.460 0.063 0.000 1.259 12 Y HN 0.363 8.643 8.280 0.000 0.000 0.468 13 I N 3.318 123.840 120.570 -0.080 0.000 2.730 13 I HA 0.291 4.457 4.170 -0.005 0.000 0.298 13 I C -0.858 175.318 176.117 0.098 0.000 1.089 13 I CA -0.734 60.551 61.300 -0.024 0.000 1.041 13 I CB 2.040 39.925 38.000 -0.192 0.000 1.235 13 I HN 0.759 8.969 8.210 0.000 0.000 0.423 14 N N 2.965 121.710 118.700 0.075 0.000 2.528 14 N HA 0.167 4.904 4.740 -0.005 0.000 0.266 14 N C -1.243 174.288 175.510 0.035 0.000 1.528 14 N CA -0.052 53.044 53.050 0.076 0.000 0.959 14 N CB -0.064 38.491 38.487 0.113 0.000 1.430 14 N HN 0.610 8.990 8.380 0.000 0.000 0.511 15 N N 0.065 118.773 118.700 0.013 0.000 2.620 15 N HA 0.248 4.985 4.740 -0.005 0.000 0.277 15 N C -1.799 173.724 175.510 0.023 0.000 1.726 15 N CA -0.292 52.778 53.050 0.033 0.000 0.840 15 N CB 0.704 39.225 38.487 0.057 0.000 1.379 15 N HN 0.024 8.404 8.380 0.000 0.000 0.506 16 L N 0.275 121.487 121.223 -0.020 0.000 2.334 16 L HA 0.466 4.803 4.340 -0.005 0.000 0.276 16 L C 0.746 177.664 176.870 0.080 0.000 1.014 16 L CA -0.577 54.225 54.840 -0.062 0.000 0.815 16 L CB 1.059 42.976 42.059 -0.236 0.000 1.268 16 L HN 0.306 8.536 8.230 0.000 0.000 0.428 17 N N 1.358 120.196 118.700 0.230 0.000 2.293 17 N HA -0.088 4.649 4.740 -0.005 0.000 0.253 17 N C 0.027 175.600 175.510 0.105 0.000 1.248 17 N CA 0.425 53.572 53.050 0.162 0.000 0.845 17 N CB 0.834 39.423 38.487 0.169 0.000 1.073 17 N HN 0.549 8.929 8.380 0.000 0.000 0.464 18 E N 1.674 121.912 120.200 0.064 0.000 2.351 18 E HA -0.022 4.325 4.350 -0.005 0.000 0.236 18 E C 0.481 177.104 176.600 0.038 0.000 1.341 18 E CA 0.078 56.504 56.400 0.044 0.000 1.579 18 E CB 0.098 29.817 29.700 0.031 0.000 1.393 18 E HN 0.516 8.876 8.360 0.000 0.000 0.438 19 K N -0.285 120.144 120.400 0.048 0.000 2.553 19 K HA 0.174 4.491 4.320 -0.005 0.000 0.205 19 K C -0.039 176.583 176.600 0.036 0.000 1.168 19 K CA -0.237 56.069 56.287 0.031 0.000 1.043 19 K CB 0.413 32.924 32.500 0.017 0.000 0.967 19 K HN -0.039 8.211 8.250 0.000 0.000 0.585 20 I N 1.692 122.300 120.570 0.063 0.000 2.566 20 I HA 0.267 4.434 4.170 -0.005 0.000 0.303 20 I C -0.034 176.114 176.117 0.052 0.000 0.983 20 I CA -0.708 60.635 61.300 0.072 0.000 1.235 20 I CB 1.326 39.423 38.000 0.161 0.000 1.386 20 I HN -0.096 8.114 8.210 0.000 0.000 0.494 21 K N 5.221 125.646 120.400 0.042 0.000 2.753 21 K HA 0.361 4.678 4.320 -0.005 0.000 0.185 21 K C -0.716 175.902 176.600 0.030 0.000 1.071 21 K CA -0.600 55.705 56.287 0.029 0.000 0.999 21 K CB 0.887 33.399 32.500 0.020 0.000 1.244 21 K HN 0.589 8.839 8.250 0.000 0.000 0.594 22 K N 0.489 120.910 120.400 0.035 0.000 2.061 22 K HA -0.326 3.991 4.320 -0.005 0.000 0.519 22 K C 0.300 176.922 176.600 0.038 0.000 1.621 22 K CA 1.267 57.574 56.287 0.034 0.000 1.039 22 K CB -0.188 32.325 32.500 0.022 0.000 1.584 22 K HN 0.706 8.956 8.250 0.000 0.000 0.770 23 D N -1.261 119.159 120.400 0.034 0.000 2.154 23 D HA -0.178 4.459 4.640 -0.005 0.000 0.165 23 D C 0.766 177.088 176.300 0.037 0.000 1.405 23 D CA 2.217 56.232 54.000 0.025 0.000 1.308 23 D CB -0.429 40.380 40.800 0.015 0.000 1.265 23 D HN 0.560 8.930 8.370 0.000 0.000 0.498 24 E N -0.781 119.457 120.200 0.064 0.000 2.406 24 E HA 0.049 4.395 4.350 -0.005 0.000 0.204 24 E C 2.073 178.779 176.600 0.176 0.000 0.820 24 E CA -0.487 55.968 56.400 0.091 0.000 1.136 24 E CB 0.082 29.821 29.700 0.064 0.000 1.129 24 E HN 0.130 8.490 8.360 0.000 0.000 0.530 25 L N 2.509 123.846 121.223 0.190 0.000 2.010 25 L HA -0.256 4.080 4.340 -0.005 0.000 0.219 25 L C 2.309 179.260 176.870 0.136 0.000 1.077 25 L CA 2.480 57.424 54.840 0.173 0.000 0.773 25 L CB -0.825 41.260 42.059 0.044 0.000 0.892 25 L HN 0.166 8.396 8.230 0.000 0.000 0.436 26 K N -1.371 119.090 120.400 0.102 0.000 2.103 26 K HA -0.124 4.193 4.320 -0.005 0.000 0.204 26 K C 1.874 178.581 176.600 0.178 0.000 1.052 26 K CA 0.808 57.169 56.287 0.124 0.000 0.945 26 K CB -0.341 32.233 32.500 0.123 0.000 0.722 26 K HN -0.009 8.241 8.250 0.000 0.000 0.443 27 K N 0.731 121.212 120.400 0.135 0.000 2.515 27 K HA 0.055 4.372 4.320 -0.005 0.000 0.196 27 K C 1.636 178.326 176.600 0.150 0.000 1.038 27 K CA 0.701 57.054 56.287 0.110 0.000 0.967 27 K CB 0.097 32.628 32.500 0.051 0.000 0.780 27 K HN 0.222 8.472 8.250 0.000 0.000 0.483 28 S N 0.031 115.859 115.700 0.214 0.000 2.497 28 S HA 0.114 4.581 4.470 -0.005 0.000 0.221 28 S C 1.599 176.339 174.600 0.234 0.000 1.037 28 S CA -0.037 58.370 58.200 0.345 0.000 0.920 28 S CB 0.284 63.831 63.200 0.578 0.000 0.800 28 S HN 0.147 8.457 8.310 0.000 0.000 0.505 29 L N -0.510 120.727 121.223 0.024 0.000 2.446 29 L HA 0.251 4.588 4.340 -0.005 0.000 0.219 29 L C 1.837 178.455 176.870 -0.421 0.000 1.116 29 L CA 0.671 55.250 54.840 -0.436 0.000 0.844 29 L CB -0.491 41.455 42.059 -0.188 0.000 0.970 29 L HN 0.221 8.451 8.230 0.000 0.000 0.457 30 Y N 1.012 121.202 120.300 -0.183 0.000 2.337 30 Y HA 0.038 4.585 4.550 -0.005 0.000 0.293 30 Y C 2.314 178.144 175.900 -0.117 0.000 1.123 30 Y CA 0.720 58.746 58.100 -0.124 0.000 1.201 30 Y CB 0.068 38.492 38.460 -0.060 0.000 1.011 30 Y HN 0.105 8.385 8.280 0.000 0.000 0.545 31 A N -1.316 121.550 122.820 0.076 0.000 2.411 31 A HA 0.240 4.556 4.320 -0.005 0.000 0.251 31 A C 1.422 178.980 177.584 -0.044 0.000 1.317 31 A CA 0.225 52.294 52.037 0.054 0.000 0.904 31 A CB -0.658 18.388 19.000 0.076 0.000 0.993 31 A HN 0.575 8.725 8.150 0.000 0.000 0.504 32 I N -2.979 117.427 120.570 -0.272 0.000 3.878 32 I HA 0.163 4.330 4.170 -0.005 0.000 0.273 32 I C 0.983 176.784 176.117 -0.526 0.000 1.165 32 I CA 0.386 61.405 61.300 -0.469 0.000 1.360 32 I CB 0.447 37.895 38.000 -0.920 0.000 1.539 32 I HN 0.267 8.477 8.210 0.000 0.000 0.447 33 F N 0.420 120.171 119.950 -0.332 0.000 2.615 33 F HA 0.072 4.597 4.527 -0.005 0.000 0.297 33 F C 2.687 178.609 175.800 0.203 0.000 1.124 33 F CA 0.757 58.656 58.000 -0.167 0.000 1.451 33 F CB -1.238 37.775 39.000 0.022 0.000 1.103 33 F HN 0.040 8.340 8.300 0.000 0.000 0.569 34 S N 0.748 116.554 115.700 0.175 0.000 2.423 34 S HA -0.276 4.191 4.470 -0.005 0.000 0.238 34 S C 1.710 176.462 174.600 0.255 0.000 1.028 34 S CA 2.024 60.331 58.200 0.179 0.000 1.000 34 S CB -0.324 62.968 63.200 0.154 0.000 0.797 34 S HN 0.672 8.982 8.310 0.000 0.000 0.487 35 Q N -1.391 118.607 119.800 0.330 0.000 2.373 35 Q HA 0.195 4.532 4.340 -0.005 0.000 0.210 35 Q C 1.498 177.678 176.000 0.301 0.000 0.913 35 Q CA 0.366 56.330 55.803 0.269 0.000 0.911 35 Q CB -0.398 28.468 28.738 0.215 0.000 1.040 35 Q HN 0.553 8.823 8.270 0.000 0.000 0.521 36 F N 1.184 121.222 119.950 0.147 0.000 2.307 36 F HA -0.039 4.485 4.527 -0.005 0.000 0.301 36 F C 1.668 177.511 175.800 0.070 0.000 1.076 36 F CA 1.462 59.526 58.000 0.107 0.000 1.383 36 F CB -0.058 39.051 39.000 0.182 0.000 1.055 36 F HN 0.308 8.608 8.300 0.000 0.000 0.526 37 G N -2.771 106.239 108.800 0.351 0.000 4.339 37 G HA2 0.121 4.078 3.960 -0.005 0.000 0.163 37 G HA3 0.121 4.078 3.960 -0.005 0.000 0.163 37 G C -0.309 174.766 174.900 0.291 0.000 1.118 37 G CA -0.141 45.100 45.100 0.234 0.000 1.022 37 G HN -0.007 8.283 8.290 0.000 0.000 0.337 38 Q N 0.554 120.619 119.800 0.442 0.000 3.244 38 Q HA 0.154 4.491 4.340 -0.005 0.000 0.181 38 Q C -1.720 174.334 176.000 0.091 0.000 0.885 38 Q CA -0.351 55.604 55.803 0.252 0.000 1.331 38 Q CB 1.070 29.927 28.738 0.199 0.000 1.552 38 Q HN 0.355 8.625 8.270 0.000 0.000 0.646 39 I N 4.786 125.268 120.570 -0.147 0.000 2.428 39 I HA 0.232 4.399 4.170 -0.005 0.000 0.289 39 I C 1.213 177.115 176.117 -0.359 0.000 1.019 39 I CA 0.010 60.933 61.300 -0.627 0.000 1.351 39 I CB 0.895 38.263 38.000 -1.053 0.000 1.412 39 I HN 0.614 8.824 8.210 0.000 0.000 0.513 40 L N 2.712 123.755 121.223 -0.300 0.000 3.521 40 L HA 0.531 4.867 4.340 -0.005 0.000 0.323 40 L C -0.389 176.519 176.870 0.063 0.000 1.268 40 L CA -0.023 54.840 54.840 0.040 0.000 1.064 40 L CB 0.550 42.641 42.059 0.053 0.000 1.455 40 L HN 0.314 8.544 8.230 0.000 0.000 0.622 41 D N 1.743 122.100 120.400 -0.072 0.000 3.204 41 D HA 0.298 4.934 4.640 -0.005 0.000 0.220 41 D C -0.684 175.581 176.300 -0.058 0.000 1.451 41 D CA 0.010 54.021 54.000 0.018 0.000 1.183 41 D CB 0.775 41.586 40.800 0.018 0.000 1.348 41 D HN 0.083 8.453 8.370 0.000 0.000 0.664 42 I N 1.447 121.997 120.570 -0.034 0.000 2.441 42 I HA 0.339 4.505 4.170 -0.005 0.000 0.287 42 I C 0.029 176.171 176.117 0.042 0.000 1.049 42 I CA -0.362 60.905 61.300 -0.055 0.000 1.381 42 I CB 0.742 38.710 38.000 -0.054 0.000 1.409 42 I HN 0.019 8.229 8.210 0.000 0.000 0.523 43 L N 7.138 128.395 121.223 0.057 0.000 2.386 43 L HA 0.730 5.067 4.340 -0.005 0.000 0.271 43 L C -0.339 176.531 176.870 -0.000 0.000 0.993 43 L CA -0.610 54.288 54.840 0.096 0.000 0.819 43 L CB 1.802 43.984 42.059 0.205 0.000 1.294 43 L HN 0.288 8.518 8.230 0.000 0.000 0.414 44 V N -0.059 119.843 119.914 -0.020 0.000 3.155 44 V HA 0.863 4.980 4.120 -0.005 0.000 0.313 44 V C -0.494 175.578 176.094 -0.037 0.000 1.162 44 V CA -0.720 61.516 62.300 -0.107 0.000 1.048 44 V CB 2.101 33.873 31.823 -0.085 0.000 1.092 44 V HN 0.759 8.949 8.190 0.000 0.000 0.447 45 S N -0.153 115.514 115.700 -0.054 0.000 2.533 45 S HA 0.577 5.044 4.470 -0.005 0.000 0.271 45 S C -0.418 174.180 174.600 -0.003 0.000 1.143 45 S CA -0.625 57.577 58.200 0.002 0.000 0.891 45 S CB 1.962 65.186 63.200 0.040 0.000 1.105 45 S HN 0.700 9.010 8.310 0.000 0.000 0.468 46 R N 2.120 122.628 120.500 0.014 0.000 2.480 46 R HA 0.429 4.766 4.340 -0.005 0.000 0.277 46 R C 0.137 176.450 176.300 0.022 0.000 1.008 46 R CA 0.093 56.201 56.100 0.014 0.000 1.090 46 R CB -0.400 29.910 30.300 0.017 0.000 1.234 46 R HN 0.523 8.793 8.270 0.000 0.000 0.549 47 S N -0.009 115.708 115.700 0.030 0.000 2.593 47 S HA 0.072 4.539 4.470 -0.005 0.000 0.269 47 S C 1.158 175.778 174.600 0.034 0.000 1.334 47 S CA -0.591 57.631 58.200 0.038 0.000 1.015 47 S CB 0.722 63.954 63.200 0.054 0.000 0.912 47 S HN 0.154 8.464 8.310 0.000 0.000 0.541 48 L N 1.575 122.818 121.223 0.033 0.000 2.141 48 L HA -0.020 4.317 4.340 -0.005 0.000 0.209 48 L C 2.075 178.967 176.870 0.036 0.000 1.094 48 L CA 1.696 56.554 54.840 0.030 0.000 0.763 48 L CB -0.822 41.253 42.059 0.027 0.000 0.908 48 L HN 0.606 8.836 8.230 0.000 0.000 0.437 49 K N -1.258 119.169 120.400 0.046 0.000 2.365 49 K HA 0.031 4.348 4.320 -0.005 0.000 0.197 49 K C 0.876 177.520 176.600 0.074 0.000 1.042 49 K CA 0.298 56.620 56.287 0.058 0.000 0.987 49 K CB 0.253 32.792 32.500 0.065 0.000 0.779 49 K HN 0.137 8.387 8.250 0.000 0.000 0.484 50 M N 2.197 121.836 119.600 0.065 0.000 3.106 50 M HA 0.142 4.619 4.480 -0.005 0.000 0.213 50 M C -0.094 176.212 176.300 0.009 0.000 1.117 50 M CA -0.441 54.890 55.300 0.052 0.000 0.900 50 M CB -0.069 32.569 32.600 0.064 0.000 1.339 50 M HN -0.124 8.166 8.290 0.000 0.000 0.542 51 R N -0.126 120.383 120.500 0.015 0.000 3.380 51 R HA 0.127 4.464 4.340 -0.005 0.000 0.179 51 R C 1.550 177.831 176.300 -0.032 0.000 0.819 51 R CA 0.759 56.860 56.100 0.002 0.000 1.282 51 R CB -1.126 29.183 30.300 0.013 0.000 0.641 51 R HN 0.566 8.836 8.270 0.000 0.000 0.478 52 G N 0.495 109.278 108.800 -0.029 0.000 2.532 52 G HA2 -0.267 3.689 3.960 -0.005 0.000 0.222 52 G HA3 -0.267 3.689 3.960 -0.005 0.000 0.222 52 G C 0.462 175.284 174.900 -0.129 0.000 1.102 52 G CA 0.561 45.623 45.100 -0.064 0.000 0.742 52 G HN 0.446 8.736 8.290 0.000 0.000 0.577 53 Q N -0.595 119.138 119.800 -0.113 0.000 2.469 53 Q HA 0.342 4.679 4.340 -0.005 0.000 0.317 53 Q C 0.122 175.833 176.000 -0.482 0.000 1.224 53 Q CA 0.935 56.617 55.803 -0.203 0.000 1.014 53 Q CB 0.269 28.980 28.738 -0.044 0.000 1.297 53 Q HN 0.522 8.792 8.270 0.000 0.000 0.456 54 A N 0.563 122.882 122.820 -0.835 0.000 2.581 54 A HA 0.564 4.881 4.320 -0.005 0.000 0.294 54 A C -1.872 174.998 177.584 -1.191 0.000 1.035 54 A CA -0.909 50.494 52.037 -1.056 0.000 0.684 54 A CB 0.618 19.330 19.000 -0.481 0.000 1.282 54 A HN 0.471 8.621 8.150 0.000 0.000 0.417 55 F N -0.071 119.631 119.950 -0.414 0.000 2.556 55 F HA 0.778 5.303 4.527 -0.004 0.000 0.327 55 F C 0.053 175.700 175.800 -0.254 0.000 1.059 55 F CA -1.395 56.388 58.000 -0.362 0.000 0.953 55 F CB 1.664 40.474 39.000 -0.317 0.000 1.227 55 F HN 0.289 8.589 8.300 0.000 0.000 0.478 56 V N 3.632 123.514 119.914 -0.054 0.000 2.417 56 V HA 0.376 4.493 4.120 -0.005 0.000 0.291 56 V C -0.222 175.715 176.094 -0.261 0.000 1.024 56 V CA -0.671 61.489 62.300 -0.234 0.000 0.861 56 V CB 1.578 33.178 31.823 -0.371 0.000 0.985 56 V HN 0.490 8.680 8.190 0.000 0.000 0.436 57 I N 5.303 125.676 120.570 -0.330 0.000 2.306 57 I HA 0.400 4.567 4.170 -0.005 0.000 0.288 57 I C -0.297 175.653 176.117 -0.278 0.000 1.036 57 I CA -0.005 61.136 61.300 -0.266 0.000 1.221 57 I CB 0.372 38.312 38.000 -0.100 0.000 1.385 57 I HN 0.381 8.591 8.210 0.000 0.000 0.472 58 F N 4.760 124.636 119.950 -0.123 0.000 2.377 58 F HA 0.309 4.832 4.527 -0.006 0.000 0.328 58 F C 1.677 177.539 175.800 0.103 0.000 1.094 58 F CA -0.499 57.491 58.000 -0.016 0.000 1.093 58 F CB 1.172 40.157 39.000 -0.026 0.000 1.214 58 F HN 0.380 8.680 8.300 0.000 0.000 0.518 59 K N 0.229 120.785 120.400 0.260 0.000 2.148 59 K HA -0.104 4.213 4.320 -0.005 0.000 0.204 59 K C 0.103 176.817 176.600 0.190 0.000 1.050 59 K CA 1.275 57.674 56.287 0.187 0.000 0.942 59 K CB 0.135 32.715 32.500 0.134 0.000 0.724 59 K HN 0.666 8.916 8.250 0.000 0.000 0.446 60 E N -1.601 118.728 120.200 0.214 0.000 2.312 60 E HA 0.141 4.487 4.350 -0.005 0.000 0.267 60 E C 0.307 176.988 176.600 0.135 0.000 0.894 60 E CA -0.498 55.986 56.400 0.140 0.000 0.773 60 E CB 1.926 31.678 29.700 0.087 0.000 1.241 60 E HN -0.161 8.200 8.360 0.000 0.000 0.432 61 V N 2.035 122.006 119.914 0.095 0.000 2.970 61 V HA -0.162 3.955 4.120 -0.005 0.000 0.260 61 V C 1.938 178.014 176.094 -0.030 0.000 1.100 61 V CA 1.814 64.152 62.300 0.062 0.000 1.122 61 V CB -0.459 31.396 31.823 0.052 0.000 0.721 61 V HN 0.747 8.937 8.190 0.000 0.000 0.483 62 S N -0.232 115.449 115.700 -0.033 0.000 2.489 62 S HA -0.101 4.366 4.470 -0.005 0.000 0.228 62 S C 1.938 176.458 174.600 -0.135 0.000 0.995 62 S CA 1.328 59.491 58.200 -0.062 0.000 0.934 62 S CB -0.185 62.996 63.200 -0.032 0.000 0.771 62 S HN 0.528 8.838 8.310 0.000 0.000 0.522 63 S N 1.727 117.302 115.700 -0.207 0.000 2.395 63 S HA 0.264 4.730 4.470 -0.005 0.000 0.225 63 S C 2.278 176.217 174.600 -1.101 0.000 1.027 63 S CA 0.761 58.705 58.200 -0.426 0.000 0.965 63 S CB -0.609 62.503 63.200 -0.146 0.000 0.812 63 S HN 0.764 9.074 8.310 0.000 0.000 0.482 64 A N 1.484 123.574 122.820 -1.216 0.000 1.969 64 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 64 A C 2.207 179.536 177.584 -0.425 0.000 1.169 64 A CA 1.734 53.103 52.037 -1.112 0.000 0.635 64 A CB -1.228 17.539 19.000 -0.388 0.000 0.810 64 A HN 0.441 8.591 8.150 0.000 0.000 0.445 65 T N 0.309 114.783 114.554 -0.133 0.000 2.803 65 T HA -0.144 4.203 4.350 -0.005 0.000 0.269 65 T C 1.734 176.412 174.700 -0.036 0.000 1.052 65 T CA 1.643 63.793 62.100 0.082 0.000 1.136 65 T CB -0.374 68.502 68.868 0.013 0.000 0.864 65 T HN 0.630 8.870 8.240 0.000 0.000 0.467 66 N N 0.336 118.965 118.700 -0.118 0.000 2.333 66 N HA 0.110 4.846 4.740 -0.005 0.000 0.183 66 N C 2.319 177.927 175.510 0.163 0.000 1.030 66 N CA 0.730 53.780 53.050 0.000 0.000 0.867 66 N CB -0.105 38.380 38.487 -0.003 0.000 1.027 66 N HN 0.299 8.679 8.380 0.000 0.000 0.435 67 A N 1.943 124.788 122.820 0.041 0.000 2.032 67 A HA -0.143 4.174 4.320 -0.005 0.000 0.221 67 A C 1.982 179.317 177.584 -0.416 0.000 1.165 67 A CA 1.121 52.998 52.037 -0.268 0.000 0.645 67 A CB -0.423 18.032 19.000 -0.909 0.000 0.807 67 A HN 0.315 8.465 8.150 0.000 0.000 0.453 68 L N -1.529 119.448 121.223 -0.411 0.000 2.269 68 L HA 0.128 4.465 4.340 -0.005 0.000 0.200 68 L C 2.199 178.932 176.870 -0.229 0.000 1.069 68 L CA 1.483 56.040 54.840 -0.472 0.000 0.804 68 L CB -0.988 40.483 42.059 -0.980 0.000 0.987 68 L HN 0.346 8.576 8.230 0.000 0.000 0.468 69 R N -0.091 120.339 120.500 -0.117 0.000 2.052 69 R HA 0.011 4.348 4.340 -0.005 0.000 0.224 69 R C 2.240 178.531 176.300 -0.014 0.000 1.149 69 R CA 1.226 57.312 56.100 -0.024 0.000 0.962 69 R CB -0.411 29.902 30.300 0.021 0.000 0.856 69 R HN 0.329 8.599 8.270 0.000 0.000 0.433 70 S N 1.519 117.220 115.700 0.002 0.000 2.452 70 S HA -0.291 4.176 4.470 -0.005 0.000 0.253 70 S C 1.992 176.544 174.600 -0.079 0.000 1.061 70 S CA 1.833 60.015 58.200 -0.030 0.000 1.273 70 S CB -0.388 62.799 63.200 -0.022 0.000 1.191 70 S HN 0.264 8.574 8.310 0.000 0.000 0.430 71 M N 0.295 119.868 119.600 -0.044 0.000 2.086 71 M HA -0.074 4.403 4.480 -0.005 0.000 0.261 71 M C 0.860 177.128 176.300 -0.053 0.000 1.067 71 M CA 0.982 55.988 55.300 -0.491 0.000 1.116 71 M CB -0.489 31.871 32.600 -0.399 0.000 1.348 71 M HN 0.374 8.664 8.290 0.000 0.000 0.407 72 Q N 1.003 120.795 119.800 -0.014 0.000 2.352 72 Q HA -0.191 4.146 4.340 -0.005 0.000 0.347 72 Q C 0.229 176.304 176.000 0.125 0.000 1.233 72 Q CA 1.021 56.842 55.803 0.030 0.000 1.080 72 Q CB -1.363 27.389 28.738 0.024 0.000 1.195 72 Q HN 0.745 9.015 8.270 0.000 0.000 0.297 73 G N 1.481 110.368 108.800 0.145 0.000 2.255 73 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.239 73 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.239 73 G C -0.388 174.703 174.900 0.318 0.000 1.083 73 G CA -0.287 44.922 45.100 0.182 0.000 0.826 73 G HN 0.456 8.746 8.290 0.000 0.000 0.493 74 F N 1.037 121.031 119.950 0.074 0.000 2.362 74 F HA 0.623 5.147 4.527 -0.005 0.000 0.311 74 F C -1.492 174.392 175.800 0.140 0.000 1.161 74 F CA -2.300 55.763 58.000 0.104 0.000 1.085 74 F CB 0.997 40.061 39.000 0.108 0.000 1.311 74 F HN -0.001 8.299 8.300 0.000 0.000 0.524 75 P HA 0.225 4.645 4.420 0.000 0.000 0.282 75 P C -1.248 176.275 177.300 0.370 0.000 1.262 75 P CA 0.161 63.335 63.100 0.123 0.000 0.773 75 P CB 0.409 32.084 31.700 -0.041 0.000 0.879 76 F N 4.243 124.271 119.950 0.130 0.000 2.749 76 F HA 0.229 4.753 4.527 -0.005 0.000 0.339 76 F C -0.691 175.330 175.800 0.367 0.000 1.211 76 F CA -0.331 57.811 58.000 0.237 0.000 1.099 76 F CB 0.854 39.964 39.000 0.183 0.000 1.359 76 F HN 0.204 8.504 8.300 0.000 0.000 0.549 77 Y N 4.099 124.218 120.300 -0.300 0.000 3.929 77 Y HA -0.256 4.291 4.550 -0.004 0.000 0.225 77 Y C 1.115 176.975 175.900 -0.066 0.000 1.200 77 Y CA 1.145 59.136 58.100 -0.182 0.000 1.791 77 Y CB -1.852 36.552 38.460 -0.092 0.000 1.561 77 Y HN 0.768 9.048 8.280 0.000 0.000 0.657 78 D N -1.652 118.780 120.400 0.052 0.000 3.046 78 D HA -0.211 4.426 4.640 -0.005 0.000 0.210 78 D C 0.132 176.478 176.300 0.077 0.000 1.124 78 D CA 1.866 55.889 54.000 0.038 0.000 0.986 78 D CB -0.511 40.296 40.800 0.011 0.000 1.118 78 D HN 0.614 8.984 8.370 0.000 0.000 0.416 79 K N -0.394 120.085 120.400 0.131 0.000 2.443 79 K HA 0.517 4.834 4.320 -0.005 0.000 0.251 79 K C -2.652 174.037 176.600 0.149 0.000 0.972 79 K CA -1.553 54.806 56.287 0.120 0.000 0.833 79 K CB 2.404 34.974 32.500 0.117 0.000 1.317 79 K HN -0.216 8.034 8.250 0.000 0.000 0.441 80 P HA 0.130 4.550 4.420 0.000 0.000 0.280 80 P C -0.675 176.699 177.300 0.124 0.000 1.300 80 P CA 0.061 63.236 63.100 0.124 0.000 0.785 80 P CB 0.469 32.223 31.700 0.089 0.000 0.874 81 M N 3.709 123.401 119.600 0.153 0.000 3.042 81 M HA 0.074 4.551 4.480 -0.005 0.000 0.283 81 M C 0.840 177.173 176.300 0.056 0.000 1.473 81 M CA -0.022 55.332 55.300 0.091 0.000 1.583 81 M CB -0.481 32.148 32.600 0.048 0.000 1.221 81 M HN 0.175 8.465 8.290 0.000 0.000 0.518 82 R N 3.068 123.596 120.500 0.047 0.000 2.606 82 R HA 0.147 4.484 4.340 -0.005 0.000 0.276 82 R C -0.742 175.551 176.300 -0.011 0.000 1.416 82 R CA -0.044 56.071 56.100 0.025 0.000 1.064 82 R CB -0.511 29.806 30.300 0.027 0.000 1.117 82 R HN 0.507 8.777 8.270 0.000 0.000 0.543 83 I N 3.774 124.309 120.570 -0.059 0.000 2.683 83 I HA -0.045 4.122 4.170 -0.005 0.000 0.286 83 I C 0.055 176.075 176.117 -0.163 0.000 1.175 83 I CA 0.646 61.858 61.300 -0.148 0.000 1.429 83 I CB 0.796 38.632 38.000 -0.272 0.000 1.371 83 I HN 0.469 8.679 8.210 0.000 0.000 0.569 84 Q N 5.700 125.434 119.800 -0.110 0.000 2.294 84 Q HA 0.418 4.755 4.340 -0.005 0.000 0.264 84 Q C -1.320 174.684 176.000 0.005 0.000 0.992 84 Q CA -0.730 55.040 55.803 -0.055 0.000 0.747 84 Q CB 1.145 29.888 28.738 0.009 0.000 1.262 84 Q HN 0.361 8.631 8.270 0.000 0.000 0.452 85 Y N 1.147 121.461 120.300 0.023 0.000 3.073 85 Y HA -0.021 4.525 4.550 -0.006 0.000 0.343 85 Y C 1.028 176.992 175.900 0.107 0.000 1.274 85 Y CA 0.609 58.727 58.100 0.031 0.000 1.554 85 Y CB 0.240 38.696 38.460 -0.007 0.000 1.250 85 Y HN 0.663 8.943 8.280 0.000 0.000 0.622 86 A N 2.901 125.899 122.820 0.298 0.000 2.304 86 A HA 0.424 4.740 4.320 -0.005 0.000 0.271 86 A C 0.215 177.914 177.584 0.192 0.000 1.091 86 A CA -0.968 51.267 52.037 0.329 0.000 0.812 86 A CB 0.367 19.551 19.000 0.307 0.000 1.056 86 A HN 0.705 8.855 8.150 0.000 0.000 0.489 87 K N 1.436 121.928 120.400 0.154 0.000 3.192 87 K HA 0.330 4.647 4.320 -0.005 0.000 0.269 87 K C -0.555 176.081 176.600 0.061 0.000 1.270 87 K CA 0.558 56.895 56.287 0.084 0.000 1.249 87 K CB -0.529 32.005 32.500 0.058 0.000 1.528 87 K HN 0.707 8.957 8.250 0.000 0.000 0.360 88 T N -0.459 114.133 114.554 0.063 0.000 3.214 88 T HA -0.111 4.236 4.350 -0.005 0.000 0.436 88 T C 0.174 174.843 174.700 -0.051 0.000 0.771 88 T CA 0.406 62.530 62.100 0.040 0.000 2.303 88 T CB -1.107 67.784 68.868 0.037 0.000 1.708 88 T HN 0.542 8.782 8.240 0.000 0.000 0.700 89 D N 1.275 121.592 120.400 -0.139 0.000 2.378 89 D HA 0.006 4.643 4.640 -0.005 0.000 0.227 89 D C 1.805 177.885 176.300 -0.365 0.000 1.012 89 D CA 1.233 54.946 54.000 -0.478 0.000 0.905 89 D CB 0.093 40.498 40.800 -0.658 0.000 0.895 89 D HN 0.609 8.979 8.370 0.000 0.000 0.532 90 S N -0.270 115.350 115.700 -0.133 0.000 2.335 90 S HA -0.179 4.287 4.470 -0.005 0.000 0.216 90 S C 1.742 176.281 174.600 -0.101 0.000 1.032 90 S CA 1.270 59.424 58.200 -0.076 0.000 1.000 90 S CB -0.411 62.792 63.200 0.005 0.000 0.928 90 S HN 0.099 8.409 8.310 0.000 0.000 0.434 91 D N 1.166 121.531 120.400 -0.058 0.000 2.218 91 D HA 0.054 4.691 4.640 -0.005 0.000 0.204 91 D C 1.787 178.078 176.300 -0.015 0.000 0.976 91 D CA 0.845 54.842 54.000 -0.005 0.000 0.853 91 D CB -0.285 40.540 40.800 0.041 0.000 0.939 91 D HN 0.559 8.929 8.370 0.000 0.000 0.481 92 I N -0.057 120.435 120.570 -0.130 0.000 2.761 92 I HA -0.106 4.061 4.170 -0.005 0.000 0.261 92 I C 2.084 178.066 176.117 -0.224 0.000 1.198 92 I CA 0.281 61.475 61.300 -0.178 0.000 1.482 92 I CB 0.122 37.872 38.000 -0.416 0.000 1.100 92 I HN -0.069 8.141 8.210 0.000 0.000 0.445 93 I N 0.803 121.211 120.570 -0.271 0.000 2.406 93 I HA -0.157 4.010 4.170 -0.005 0.000 0.249 93 I C 2.613 178.695 176.117 -0.058 0.000 1.122 93 I CA 1.064 62.275 61.300 -0.148 0.000 1.431 93 I CB -0.120 37.791 38.000 -0.149 0.000 1.087 93 I HN 0.135 8.345 8.210 0.000 0.000 0.424 94 A N -0.338 122.423 122.820 -0.098 0.000 2.072 94 A HA -0.063 4.254 4.320 -0.005 0.000 0.216 94 A C 2.229 179.850 177.584 0.063 0.000 1.156 94 A CA 0.780 52.703 52.037 -0.189 0.000 0.701 94 A CB -0.148 18.541 19.000 -0.518 0.000 0.816 94 A HN 0.068 8.218 8.150 0.000 0.000 0.458 95 K N 0.101 120.615 120.400 0.189 0.000 2.001 95 K HA -0.085 4.232 4.320 -0.005 0.000 0.208 95 K C 1.858 178.593 176.600 0.227 0.000 1.048 95 K CA 1.708 58.178 56.287 0.305 0.000 0.932 95 K CB -0.362 32.256 32.500 0.197 0.000 0.715 95 K HN 0.623 8.873 8.250 0.000 0.000 0.437 96 M N 0.410 120.118 119.600 0.179 0.000 2.563 96 M HA 0.048 4.525 4.480 -0.005 0.000 0.231 96 M C 1.025 177.404 176.300 0.132 0.000 1.136 96 M CA 1.036 56.437 55.300 0.169 0.000 1.026 96 M CB -0.015 32.715 32.600 0.217 0.000 1.597 96 M HN -0.233 8.057 8.290 0.000 0.000 0.495 97 K N 2.318 122.787 120.400 0.115 0.000 2.242 97 K HA -0.115 4.202 4.320 -0.005 0.000 0.206 97 K C 1.216 177.862 176.600 0.078 0.000 1.045 97 K CA 1.858 58.185 56.287 0.067 0.000 0.930 97 K CB -0.946 31.564 32.500 0.017 0.000 0.726 97 K HN 0.790 9.040 8.250 0.000 0.000 0.462 98 G N -2.153 106.709 108.800 0.104 0.000 2.137 98 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.237 98 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.237 98 G C 0.527 175.480 174.900 0.088 0.000 1.002 98 G CA 1.437 46.588 45.100 0.085 0.000 0.702 98 G HN 0.619 8.909 8.290 0.000 0.000 0.515 99 T N -3.021 111.608 114.554 0.125 0.000 3.869 99 T HA 0.200 4.547 4.350 -0.005 0.000 0.331 99 T C 0.529 175.377 174.700 0.247 0.000 0.879 99 T CA 1.222 63.402 62.100 0.132 0.000 1.166 99 T CB -0.793 68.125 68.868 0.084 0.000 1.037 99 T HN 1.691 9.931 8.240 0.000 0.000 0.562 100 F N 1.837 121.797 119.950 0.017 0.000 2.969 100 F HA -0.101 4.426 4.527 0.001 0.000 0.326 100 F C -0.582 175.224 175.800 0.010 0.000 0.933 100 F CA 0.229 58.237 58.000 0.013 0.000 1.229 100 F CB -1.432 37.576 39.000 0.013 0.000 1.320 100 F HN 0.228 8.528 8.300 0.000 0.000 0.657 101 V N 2.457 122.372 119.914 0.002 0.000 2.555 101 V HA 0.005 4.122 4.120 -0.005 0.000 0.286 101 V C 1.681 177.735 176.094 -0.067 0.000 1.044 101 V CA 0.633 62.938 62.300 0.009 0.000 1.026 101 V CB 1.519 33.341 31.823 -0.000 0.000 0.981 101 V HN 0.543 8.733 8.190 0.000 0.000 0.480 102 E N 3.919 124.114 120.200 -0.008 0.000 2.095 102 E HA -0.232 4.114 4.350 -0.005 0.000 0.212 102 E C 0.513 177.070 176.600 -0.072 0.000 1.044 102 E CA 1.403 57.785 56.400 -0.031 0.000 0.857 102 E CB 0.053 29.760 29.700 0.012 0.000 0.764 102 E HN 0.614 8.974 8.360 0.000 0.000 0.462 103 R N -0.776 119.695 120.500 -0.048 0.000 1.113 103 R HA -0.191 4.146 4.340 -0.005 0.000 0.421 103 R C -1.117 175.159 176.300 -0.041 0.000 1.359 103 R CA 1.096 57.167 56.100 -0.049 0.000 1.299 103 R CB -0.501 29.753 30.300 -0.077 0.000 3.643 103 R HN 0.288 8.558 8.270 0.000 0.000 0.496 104 D N 1.494 121.877 120.400 -0.028 0.000 2.865 104 D HA 0.200 4.837 4.640 -0.005 0.000 0.347 104 D C -0.738 175.551 176.300 -0.018 0.000 1.498 104 D CA -0.225 53.761 54.000 -0.022 0.000 0.787 104 D CB 0.545 41.337 40.800 -0.014 0.000 1.190 104 D HN 0.250 8.620 8.370 0.000 0.000 0.445 105 R N 1.653 122.140 120.500 -0.021 0.000 2.924 105 R HA 0.111 4.448 4.340 -0.005 0.000 0.233 105 R C -0.929 175.361 176.300 -0.016 0.000 1.685 105 R CA -0.481 55.609 56.100 -0.015 0.000 1.462 105 R CB 0.779 31.072 30.300 -0.012 0.000 1.542 105 R HN -0.030 8.240 8.270 0.000 0.000 0.667 106 K N 1.884 122.274 120.400 -0.018 0.000 2.423 106 K HA 0.453 4.770 4.320 -0.005 0.000 0.234 106 K C -0.189 176.407 176.600 -0.008 0.000 1.051 106 K CA -0.549 55.729 56.287 -0.015 0.000 1.021 106 K CB 1.460 33.946 32.500 -0.024 0.000 1.474 106 K HN 0.277 8.527 8.250 0.000 0.000 0.474 107 R N 0.818 121.317 120.500 -0.002 0.000 4.561 107 R HA 0.044 4.381 4.340 -0.005 0.000 0.099 107 R C -0.520 175.784 176.300 0.007 0.000 0.984 107 R CA -0.467 55.634 56.100 0.002 0.000 0.730 107 R CB 0.052 30.351 30.300 -0.001 0.000 0.928 107 R HN 0.697 8.967 8.270 0.000 0.000 0.373 108 E N 3.359 123.562 120.200 0.005 0.000 2.313 108 E HA 0.199 4.546 4.350 -0.005 0.000 0.272 108 E C -0.883 175.719 176.600 0.004 0.000 1.038 108 E CA -0.266 56.137 56.400 0.007 0.000 0.863 108 E CB 1.314 31.017 29.700 0.005 0.000 1.060 108 E HN 0.134 8.494 8.360 0.000 0.000 0.402 109 K N 3.248 123.650 120.400 0.004 0.000 2.765 109 K HA 0.139 4.455 4.320 -0.005 0.000 0.246 109 K C -0.151 176.447 176.600 -0.003 0.000 1.254 109 K CA -0.231 56.056 56.287 -0.000 0.000 1.219 109 K CB 0.041 32.540 32.500 -0.002 0.000 1.747 109 K HN 0.446 8.696 8.250 0.000 0.000 0.372 110 R N 0.156 120.654 120.500 -0.003 0.000 2.460 110 R HA 0.375 4.712 4.340 -0.005 0.000 0.303 110 R C -0.820 175.478 176.300 -0.004 0.000 0.968 110 R CA -0.950 55.148 56.100 -0.003 0.000 0.889 110 R CB 1.057 31.356 30.300 -0.002 0.000 1.123 110 R HN -0.187 8.083 8.270 0.000 0.000 0.455 111 K N 2.729 123.127 120.400 -0.005 0.000 2.144 111 K HA 0.217 4.533 4.320 -0.005 0.000 0.270 111 K C -1.472 175.126 176.600 -0.003 0.000 1.005 111 K CA -1.749 54.535 56.287 -0.004 0.000 0.932 111 K CB 0.938 33.435 32.500 -0.005 0.000 1.021 111 K HN 0.505 8.755 8.250 0.000 0.000 0.462 112 P HA -0.049 4.371 4.420 0.000 0.000 0.231 112 P C -1.157 176.141 177.300 -0.002 0.000 1.168 112 P CA 0.684 63.783 63.100 -0.002 0.000 0.779 112 P CB 0.249 31.948 31.700 -0.002 0.000 0.844 113 K N -2.565 117.834 120.400 -0.003 0.000 2.610 113 K HA 0.424 4.741 4.320 -0.005 0.000 0.267 113 K C -1.122 175.477 176.600 -0.003 0.000 0.943 113 K CA -0.612 55.673 56.287 -0.003 0.000 0.862 113 K CB 0.415 32.914 32.500 -0.002 0.000 1.376 113 K HN -0.432 7.818 8.250 0.000 0.000 0.412 114 S N 2.641 118.339 115.700 -0.003 0.000 3.036 114 S HA 0.012 4.479 4.470 -0.005 0.000 0.301 114 S C 0.031 174.629 174.600 -0.003 0.000 1.205 114 S CA -0.520 57.678 58.200 -0.004 0.000 0.999 114 S CB -0.206 62.992 63.200 -0.004 0.000 1.337 114 S HN 0.567 8.877 8.310 0.000 0.000 0.515 115 Q N 2.148 121.946 119.800 -0.003 0.000 2.492 115 Q HA 0.406 4.743 4.340 -0.005 0.000 0.184 115 Q C -0.077 175.921 176.000 -0.003 0.000 1.126 115 Q CA -0.342 55.459 55.803 -0.003 0.000 1.196 115 Q CB 0.372 29.109 28.738 -0.002 0.000 1.240 115 Q HN 0.366 8.636 8.270 0.000 0.000 0.651 116 E N 0.000 120.199 120.200 -0.002 0.000 2.725 116 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 116 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 116 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 116 E HN 0.000 8.360 8.360 0.000 0.000 0.440