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 1klp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVTQEEIIA GIAEIIEEVT GIEPSEITPE KSFVDDLDID SLSMVEIAVQ DATA SEQUENCE TEDKYGVKIP DEDLAGLRTV GDVVAYIQKL EEENPEAAQA LRAKIESENP DATA SEQUENCE DAVANVQARL EAESK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.510 4.480 0.050 0.000 0.227 1 M C 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 P HA 0.136 4.699 4.420 0.239 0.000 0.279 2 P C -1.115 176.273 177.300 0.146 0.000 1.282 2 P CA -1.344 61.852 63.100 0.161 0.000 0.788 2 P CB 0.745 32.511 31.700 0.110 0.000 1.139 3 V N 0.308 120.285 119.914 0.104 0.000 2.400 3 V HA -0.168 3.913 4.120 -0.066 0.000 0.263 3 V C -0.537 175.514 176.094 -0.072 0.000 1.026 3 V CA 0.301 62.521 62.300 -0.133 0.000 1.077 3 V CB -0.556 30.892 31.823 -0.624 0.000 1.054 3 V HN -0.085 8.208 8.190 0.173 0.000 0.477 4 T N 6.734 121.269 114.554 -0.031 0.000 2.867 4 T HA 0.160 4.500 4.350 -0.016 0.000 0.286 4 T C 0.153 174.834 174.700 -0.031 0.000 1.022 4 T CA -1.355 60.733 62.100 -0.019 0.000 0.933 4 T CB 2.526 71.396 68.868 0.003 0.000 1.280 4 T HN -0.329 7.904 8.240 -0.011 0.000 0.566 5 Q N 1.591 121.380 119.800 -0.018 0.000 1.967 5 Q HA -0.295 4.031 4.340 -0.024 0.000 0.202 5 Q C 1.887 177.877 176.000 -0.018 0.000 0.985 5 Q CA 4.004 59.797 55.803 -0.018 0.000 0.839 5 Q CB -0.061 28.671 28.738 -0.010 0.000 0.906 5 Q HN 0.724 8.988 8.270 -0.010 0.000 0.423 6 E N -1.613 118.582 120.200 -0.010 0.000 2.333 6 E HA -0.331 4.014 4.350 -0.007 0.000 0.200 6 E C 2.688 179.283 176.600 -0.009 0.000 1.010 6 E CA 3.346 59.742 56.400 -0.007 0.000 0.841 6 E CB -0.709 28.991 29.700 -0.000 0.000 0.757 6 E HN 0.538 8.895 8.360 -0.006 0.000 0.508 7 E N -1.403 118.788 120.200 -0.016 0.000 2.051 7 E HA -0.186 4.163 4.350 -0.002 0.000 0.189 7 E C 1.737 178.312 176.600 -0.042 0.000 0.979 7 E CA 2.937 59.323 56.400 -0.022 0.000 0.803 7 E CB -0.163 29.515 29.700 -0.036 0.000 0.761 7 E HN 0.368 8.607 8.360 -0.019 0.109 0.451 8 I N -3.511 117.025 120.570 -0.056 0.000 3.684 8 I HA -0.177 3.957 4.170 -0.060 0.000 0.304 8 I C 0.635 176.733 176.117 -0.031 0.000 1.278 8 I CA 1.700 62.967 61.300 -0.055 0.000 1.272 8 I CB 0.013 37.973 38.000 -0.067 0.000 1.029 8 I HN -0.383 7.713 8.210 -0.055 0.081 0.458 9 I N -2.328 118.228 120.570 -0.024 0.000 3.300 9 I HA -0.011 4.148 4.170 -0.018 0.000 0.279 9 I C 1.090 177.198 176.117 -0.014 0.000 1.172 9 I CA 1.535 62.825 61.300 -0.017 0.000 1.431 9 I CB 1.232 39.224 38.000 -0.013 0.000 1.240 9 I HN -0.074 8.022 8.210 -0.024 0.100 0.453 10 A N -0.480 122.334 122.820 -0.011 0.000 1.956 10 A HA 0.116 4.431 4.320 -0.008 0.000 0.212 10 A C 1.641 179.222 177.584 -0.004 0.000 1.188 10 A CA 2.422 54.455 52.037 -0.006 0.000 0.675 10 A CB -0.306 18.694 19.000 -0.002 0.000 0.845 10 A HN 0.658 8.638 8.150 -0.011 0.163 0.455 11 G N -0.745 108.053 108.800 -0.004 0.000 2.402 11 G HA2 -0.242 3.725 3.960 0.012 0.000 0.216 11 G HA3 -0.242 3.856 3.960 0.006 -0.134 0.216 11 G C 1.308 176.206 174.900 -0.003 0.000 1.162 11 G CA 2.009 47.111 45.100 0.003 0.000 0.777 11 G HN -0.127 8.037 8.290 -0.008 0.121 0.539 12 I N 1.804 122.366 120.570 -0.014 0.000 2.235 12 I HA -0.222 3.939 4.170 -0.016 0.000 0.241 12 I C 1.833 177.935 176.117 -0.024 0.000 1.085 12 I CA 3.002 64.290 61.300 -0.020 0.000 1.378 12 I CB -0.119 37.865 38.000 -0.026 0.000 1.076 12 I HN -0.808 7.391 8.210 -0.019 0.000 0.415 13 A N 0.363 123.169 122.820 -0.023 0.000 1.915 13 A HA -0.462 3.838 4.320 -0.032 0.000 0.220 13 A C 2.138 179.710 177.584 -0.021 0.000 1.198 13 A CA 3.382 55.404 52.037 -0.024 0.000 0.647 13 A CB -1.112 17.877 19.000 -0.018 0.000 0.825 13 A HN -0.450 7.584 8.150 -0.021 0.104 0.456 14 E N -2.159 118.033 120.200 -0.014 0.000 2.058 14 E HA -0.349 3.994 4.350 -0.010 0.000 0.194 14 E C 2.647 179.239 176.600 -0.012 0.000 0.997 14 E CA 2.770 59.164 56.400 -0.010 0.000 0.801 14 E CB -0.154 29.544 29.700 -0.003 0.000 0.746 14 E HN -0.559 7.801 8.360 -0.011 -0.006 0.450 15 I N -0.840 119.723 120.570 -0.013 0.000 2.226 15 I HA -0.408 3.756 4.170 -0.010 0.000 0.245 15 I C 2.310 178.411 176.117 -0.027 0.000 1.100 15 I CA 3.233 64.524 61.300 -0.015 0.000 1.374 15 I CB -0.113 37.880 38.000 -0.011 0.000 1.057 15 I HN -0.867 7.253 8.210 -0.011 0.083 0.413 16 I N 0.131 120.679 120.570 -0.037 0.000 2.335 16 I HA -0.586 3.547 4.170 -0.062 0.000 0.251 16 I C 1.356 177.450 176.117 -0.039 0.000 1.129 16 I CA 4.163 65.433 61.300 -0.051 0.000 1.402 16 I CB -0.627 37.337 38.000 -0.061 0.000 1.069 16 I HN 0.723 8.719 8.210 -0.035 0.193 0.424 17 E N -1.797 118.386 120.200 -0.029 0.000 2.516 17 E HA -0.222 4.238 4.350 -0.025 -0.125 0.199 17 E C 2.255 178.843 176.600 -0.019 0.000 1.069 17 E CA 2.096 58.483 56.400 -0.023 0.000 0.876 17 E CB -0.631 29.058 29.700 -0.017 0.000 0.843 17 E HN -0.390 7.825 8.360 -0.026 0.129 0.530 18 E N -0.760 119.428 120.200 -0.021 0.000 2.256 18 E HA -0.063 4.278 4.350 -0.014 0.000 0.198 18 E C 1.216 177.804 176.600 -0.020 0.000 0.908 18 E CA 2.063 58.453 56.400 -0.016 0.000 0.915 18 E CB 1.218 30.911 29.700 -0.012 0.000 0.890 18 E HN 0.410 8.518 8.360 -0.025 0.237 0.484 19 V N 0.611 120.509 119.914 -0.027 0.000 2.278 19 V HA -0.164 3.942 4.120 -0.024 0.000 0.238 19 V C 2.128 178.201 176.094 -0.035 0.000 1.039 19 V CA 3.370 65.651 62.300 -0.031 0.000 1.017 19 V CB 0.461 32.260 31.823 -0.040 0.000 0.657 19 V HN -0.093 8.078 8.190 -0.031 0.000 0.462 20 T N -2.961 111.566 114.554 -0.045 0.000 3.023 20 T HA -0.117 4.208 4.350 -0.042 0.000 0.266 20 T C 1.419 176.099 174.700 -0.034 0.000 1.093 20 T CA 0.891 62.964 62.100 -0.045 0.000 1.129 20 T CB 0.694 69.525 68.868 -0.062 0.000 0.899 20 T HN -0.465 7.743 8.240 -0.053 0.000 0.491 21 G N 2.962 111.744 108.800 -0.030 0.000 2.160 21 G HA2 -0.449 3.669 3.960 -0.020 0.000 0.251 21 G HA3 -0.449 3.499 3.960 -0.020 0.000 0.251 21 G C -0.678 174.208 174.900 -0.023 0.000 1.008 21 G CA 0.653 45.739 45.100 -0.023 0.000 0.724 21 G HN -0.101 8.141 8.290 -0.032 0.030 0.514 22 I N -1.296 119.257 120.570 -0.028 0.000 3.021 22 I HA -0.133 4.023 4.170 -0.023 0.000 0.303 22 I C -0.066 176.038 176.117 -0.023 0.000 1.044 22 I CA -0.479 60.805 61.300 -0.027 0.000 1.266 22 I CB 0.837 38.816 38.000 -0.035 0.000 1.447 22 I HN -0.754 7.406 8.210 -0.034 0.029 0.593 23 E N 2.333 122.522 120.200 -0.019 0.000 2.404 23 E HA -0.009 4.333 4.350 -0.014 0.000 0.261 23 E C -0.681 175.909 176.600 -0.017 0.000 1.074 23 E CA -0.585 55.805 56.400 -0.016 0.000 0.917 23 E CB -0.118 29.575 29.700 -0.013 0.000 0.965 23 E HN 0.075 8.424 8.360 -0.019 0.000 0.433 24 P HA 0.031 4.442 4.420 -0.016 0.000 0.216 24 P C 0.784 178.077 177.300 -0.012 0.000 1.156 24 P CA 2.137 65.229 63.100 -0.013 0.000 0.855 24 P CB 0.053 31.748 31.700 -0.010 0.000 0.786 25 S N -3.578 112.116 115.700 -0.010 0.000 2.447 25 S HA -0.177 4.288 4.470 -0.008 0.000 0.233 25 S C 1.053 175.647 174.600 -0.010 0.000 1.006 25 S CA 1.496 59.691 58.200 -0.009 0.000 0.957 25 S CB -0.203 62.993 63.200 -0.007 0.000 0.773 25 S HN -0.280 8.024 8.310 -0.009 0.000 0.507 26 E N -0.505 119.688 120.200 -0.012 0.000 2.051 26 E HA -0.191 4.153 4.350 -0.011 0.000 0.192 26 E C 0.877 177.468 176.600 -0.015 0.000 0.991 26 E CA 1.900 58.292 56.400 -0.013 0.000 0.799 26 E CB 0.171 29.862 29.700 -0.015 0.000 0.748 26 E HN -0.274 7.956 8.360 -0.013 0.122 0.449 27 I N -0.449 120.109 120.570 -0.019 0.000 2.683 27 I HA -0.235 3.921 4.170 -0.024 0.000 0.286 27 I C -1.180 174.927 176.117 -0.016 0.000 1.175 27 I CA 0.959 62.246 61.300 -0.022 0.000 1.429 27 I CB -0.345 37.637 38.000 -0.029 0.000 1.371 27 I HN -0.773 7.425 8.210 -0.020 0.000 0.569 28 T N 3.849 118.395 114.554 -0.013 0.000 2.865 28 T HA 0.439 4.783 4.350 -0.009 0.000 0.294 28 T C -1.344 173.352 174.700 -0.006 0.000 1.119 28 T CA -3.623 58.471 62.100 -0.009 0.000 1.007 28 T CB 1.197 70.061 68.868 -0.007 0.000 1.225 28 T HN -0.411 7.820 8.240 -0.014 0.000 0.515 29 P HA 0.072 4.492 4.420 -0.001 0.000 0.245 29 P C -0.408 176.893 177.300 0.000 0.000 1.212 29 P CA 1.108 64.207 63.100 -0.002 0.000 0.774 29 P CB -0.020 31.677 31.700 -0.005 0.000 0.999 30 E N -5.945 114.255 120.200 0.000 0.000 2.474 30 E HA 0.039 4.389 4.350 0.001 0.000 0.195 30 E C -0.503 176.101 176.600 0.007 0.000 1.039 30 E CA -0.986 55.415 56.400 0.002 0.000 0.881 30 E CB -1.051 28.648 29.700 -0.000 0.000 0.970 30 E HN 0.038 8.309 8.360 -0.001 0.088 0.486 31 K N -0.419 119.988 120.400 0.010 0.000 2.234 31 K HA -0.198 4.312 4.320 0.011 -0.183 0.251 31 K C 0.259 176.885 176.600 0.042 0.000 1.011 31 K CA 0.648 56.946 56.287 0.019 0.000 0.889 31 K CB 0.408 32.915 32.500 0.011 0.000 1.011 31 K HN -0.621 7.475 8.250 0.007 0.159 0.505 32 S N -2.402 113.336 115.700 0.062 0.000 2.819 32 S HA 0.160 4.731 4.470 0.070 -0.059 0.249 32 S C 0.080 174.805 174.600 0.209 0.000 1.030 32 S CA -0.399 57.854 58.200 0.089 0.000 1.052 32 S CB 0.345 63.576 63.200 0.051 0.000 1.017 32 S HN 0.100 8.440 8.310 0.050 0.000 0.576 33 F N -3.377 116.551 119.950 -0.037 0.000 2.548 33 F HA -0.374 4.131 4.527 -0.036 0.000 0.640 33 F C -1.948 173.836 175.800 -0.026 0.000 0.495 33 F CA 2.831 60.810 58.000 -0.036 0.000 0.893 33 F CB -1.200 37.773 39.000 -0.044 0.000 1.722 33 F HN 0.350 8.730 8.300 0.133 0.000 0.261 34 V N -4.329 115.671 119.914 0.144 0.000 3.415 34 V HA -0.071 4.110 4.120 0.017 -0.051 0.204 34 V C 0.684 176.801 176.094 0.038 0.000 1.365 34 V CA 1.561 63.902 62.300 0.068 0.000 1.310 34 V CB 1.770 33.655 31.823 0.102 0.000 1.231 34 V HN -0.598 7.569 8.190 0.165 0.121 0.538 35 D N 1.416 121.844 120.400 0.048 0.000 2.244 35 D HA -0.347 4.306 4.640 0.022 0.000 0.197 35 D C 0.341 176.650 176.300 0.015 0.000 1.006 35 D CA 3.112 57.129 54.000 0.027 0.000 0.888 35 D CB -0.109 40.706 40.800 0.026 0.000 0.912 35 D HN 0.097 8.507 8.370 0.067 0.000 0.452 36 D N -4.160 116.248 120.400 0.014 0.000 3.012 36 D HA -0.061 4.579 4.640 -0.000 0.000 0.284 36 D C 0.617 176.908 176.300 -0.015 0.000 1.259 36 D CA 1.350 55.350 54.000 -0.000 0.000 1.036 36 D CB 0.416 41.216 40.800 -0.000 0.000 1.167 36 D HN 0.060 8.420 8.370 0.026 0.026 0.429 37 L N -1.115 120.090 121.223 -0.030 0.000 1.991 37 L HA -0.278 4.028 4.340 -0.057 0.000 0.221 37 L C 0.844 177.689 176.870 -0.040 0.000 1.079 37 L CA 2.083 56.889 54.840 -0.057 0.000 0.778 37 L CB 0.114 42.104 42.059 -0.116 0.000 0.893 37 L HN -0.190 8.024 8.230 -0.027 0.000 0.437 38 D N -6.252 114.132 120.400 -0.026 0.000 3.079 38 D HA -0.361 4.328 4.640 -0.003 -0.051 0.214 38 D C -0.012 176.275 176.300 -0.023 0.000 1.145 38 D CA 1.754 55.745 54.000 -0.015 0.000 0.958 38 D CB -0.755 40.038 40.800 -0.012 0.000 1.117 38 D HN -0.112 8.117 8.370 -0.018 0.130 0.416 39 I N -2.874 117.671 120.570 -0.042 0.000 3.427 39 I HA -0.085 4.065 4.170 -0.033 0.000 0.288 39 I C -0.533 175.562 176.117 -0.037 0.000 1.249 39 I CA -0.067 61.206 61.300 -0.046 0.000 1.421 39 I CB 0.091 38.049 38.000 -0.070 0.000 1.086 39 I HN 0.077 8.195 8.210 -0.060 0.057 0.448 40 D N -2.253 118.130 120.400 -0.028 0.000 5.683 40 D HA -0.201 4.458 4.640 0.031 0.000 0.307 40 D C -0.754 175.545 176.300 -0.001 0.000 2.378 40 D CA 0.932 54.935 54.000 0.005 0.000 1.434 40 D CB -0.147 40.657 40.800 0.008 0.000 1.073 40 D HN -0.410 7.911 8.370 -0.031 0.030 1.218 41 S N -0.777 114.955 115.700 0.052 0.000 2.593 41 S HA -0.098 4.427 4.470 0.092 0.000 0.217 41 S C 1.258 175.878 174.600 0.034 0.000 0.966 41 S CA 2.450 60.703 58.200 0.088 0.000 0.914 41 S CB 0.361 63.650 63.200 0.148 0.000 0.776 41 S HN 0.220 8.565 8.310 0.058 0.000 0.523 42 L N 2.997 124.224 121.223 0.007 0.000 1.961 42 L HA -0.322 4.025 4.340 0.011 0.000 0.209 42 L C 1.539 178.397 176.870 -0.020 0.000 1.075 42 L CA 3.260 58.099 54.840 -0.001 0.000 0.749 42 L CB 0.051 42.108 42.059 -0.003 0.000 0.890 42 L HN -0.368 7.797 8.230 0.004 0.067 0.433 43 S N -2.638 113.037 115.700 -0.043 0.000 2.355 43 S HA -0.310 4.135 4.470 -0.041 0.000 0.222 43 S C 2.415 176.960 174.600 -0.091 0.000 1.031 43 S CA 3.178 61.342 58.200 -0.060 0.000 0.993 43 S CB -0.148 63.011 63.200 -0.068 0.000 0.859 43 S HN -0.376 7.907 8.310 -0.045 0.000 0.453 44 M N 1.693 121.198 119.600 -0.157 0.000 2.143 44 M HA -0.337 3.963 4.480 -0.300 0.000 0.258 44 M C 1.866 178.096 176.300 -0.117 0.000 1.071 44 M CA 3.575 58.710 55.300 -0.274 0.000 1.088 44 M CB -0.421 31.833 32.600 -0.577 0.000 1.360 44 M HN -0.599 7.596 8.290 -0.159 0.000 0.404 45 V N -1.666 118.231 119.914 -0.029 0.000 2.490 45 V HA -0.488 3.676 4.120 0.073 0.000 0.250 45 V C 2.153 178.254 176.094 0.012 0.000 1.061 45 V CA 4.045 66.363 62.300 0.029 0.000 1.064 45 V CB -0.634 31.212 31.823 0.039 0.000 0.670 45 V HN -0.361 7.608 8.190 -0.028 0.204 0.461 46 E N 0.561 120.753 120.200 -0.013 0.000 2.028 46 E HA -0.228 4.124 4.350 0.003 0.000 0.190 46 E C 2.377 178.969 176.600 -0.013 0.000 0.984 46 E CA 3.254 59.648 56.400 -0.010 0.000 0.800 46 E CB -0.144 29.547 29.700 -0.017 0.000 0.758 46 E HN 0.069 8.263 8.360 -0.029 0.149 0.448 47 I N -0.251 120.295 120.570 -0.039 0.000 2.229 47 I HA -0.591 3.561 4.170 -0.030 0.000 0.250 47 I C 1.589 177.699 176.117 -0.011 0.000 1.096 47 I CA 4.528 65.804 61.300 -0.041 0.000 1.358 47 I CB -0.160 37.788 38.000 -0.087 0.000 1.047 47 I HN -0.342 7.831 8.210 -0.061 0.000 0.422 48 A N -0.466 122.357 122.820 0.005 0.000 1.872 48 A HA -0.181 4.170 4.320 0.043 -0.006 0.214 48 A C 1.846 179.456 177.584 0.043 0.000 1.187 48 A CA 3.018 55.081 52.037 0.042 0.000 0.614 48 A CB -0.515 18.535 19.000 0.082 0.000 0.826 48 A HN -0.243 7.897 8.150 -0.005 0.007 0.442 49 V N -0.068 119.867 119.914 0.035 0.000 2.527 49 V HA -0.407 3.737 4.120 0.040 0.000 0.255 49 V C 1.519 177.633 176.094 0.033 0.000 1.081 49 V CA 2.909 65.229 62.300 0.034 0.000 1.092 49 V CB -0.600 31.238 31.823 0.025 0.000 0.673 49 V HN -0.244 7.895 8.190 0.029 0.068 0.470 50 Q N -1.500 118.317 119.800 0.028 0.000 2.084 50 Q HA -0.087 4.271 4.340 0.030 0.000 0.194 50 Q C 1.946 177.974 176.000 0.047 0.000 0.969 50 Q CA 2.675 58.496 55.803 0.030 0.000 0.829 50 Q CB 0.718 29.467 28.738 0.018 0.000 0.904 50 Q HN -0.016 8.118 8.270 0.021 0.149 0.464 51 T N 3.464 118.044 114.554 0.043 0.000 2.737 51 T HA -0.367 4.022 4.350 0.065 0.000 0.269 51 T C 2.146 176.900 174.700 0.090 0.000 1.040 51 T CA 4.704 66.837 62.100 0.056 0.000 1.142 51 T CB -0.589 68.295 68.868 0.026 0.000 0.861 51 T HN 0.253 8.510 8.240 0.029 0.000 0.456 52 E N -0.951 119.296 120.200 0.079 0.000 2.516 52 E HA -0.174 4.313 4.350 0.115 -0.068 0.199 52 E C 1.141 177.797 176.600 0.094 0.000 1.069 52 E CA 2.445 58.901 56.400 0.094 0.000 0.876 52 E CB -0.340 29.406 29.700 0.076 0.000 0.843 52 E HN 0.627 8.894 8.360 0.063 0.131 0.530 53 D N -0.284 120.166 120.400 0.084 0.000 3.194 53 D HA 0.088 4.762 4.640 0.058 0.000 0.290 53 D C 1.119 177.462 176.300 0.071 0.000 1.280 53 D CA 1.294 55.332 54.000 0.064 0.000 1.058 53 D CB 1.098 41.924 40.800 0.043 0.000 1.241 53 D HN 0.088 8.260 8.370 0.080 0.246 0.421 54 K N -1.386 119.061 120.400 0.077 0.000 2.107 54 K HA -0.345 4.005 4.320 0.050 0.000 0.211 54 K C 1.252 177.919 176.600 0.112 0.000 1.049 54 K CA 2.751 59.087 56.287 0.081 0.000 0.927 54 K CB 0.216 32.765 32.500 0.082 0.000 0.714 54 K HN 0.328 8.498 8.250 0.070 0.121 0.452 55 Y N -2.752 117.556 120.300 0.013 0.000 2.472 55 Y HA -0.025 4.532 4.550 0.012 0.000 0.288 55 Y C 0.682 176.591 175.900 0.015 0.000 1.154 55 Y CA 1.523 59.632 58.100 0.014 0.000 1.238 55 Y CB 3.115 41.585 38.460 0.017 0.000 1.287 55 Y HN -0.759 7.667 8.280 0.245 0.001 0.524 56 G N -1.187 107.775 108.800 0.271 0.000 2.155 56 G HA2 -0.306 3.894 3.960 0.113 0.000 0.135 56 G HA3 -0.306 3.696 3.960 0.070 0.000 0.135 56 G C -1.471 173.574 174.900 0.241 0.000 1.023 56 G CA -0.458 44.740 45.100 0.163 0.000 0.688 56 G HN -0.581 7.890 8.290 0.302 0.000 0.499 57 V N -3.095 117.008 119.914 0.314 0.000 3.139 57 V HA 0.017 4.285 4.120 0.246 0.000 0.307 57 V C -0.893 175.274 176.094 0.122 0.000 1.095 57 V CA -0.445 61.974 62.300 0.199 0.000 1.160 57 V CB 0.585 32.443 31.823 0.057 0.000 1.003 57 V HN -0.995 7.395 8.190 0.332 0.000 0.489 58 K N 1.843 122.300 120.400 0.096 0.000 2.299 58 K HA 0.010 4.373 4.320 0.071 0.000 0.268 58 K C -1.711 174.940 176.600 0.084 0.000 1.075 58 K CA -0.342 55.989 56.287 0.073 0.000 0.936 58 K CB -1.073 31.456 32.500 0.049 0.000 1.228 58 K HN 0.112 8.417 8.250 0.092 0.000 0.454 59 I N 3.708 124.334 120.570 0.094 0.000 2.901 59 I HA 0.297 4.566 4.170 0.165 0.000 0.289 59 I C -2.568 173.612 176.117 0.106 0.000 1.553 59 I CA -2.222 59.155 61.300 0.128 0.000 0.829 59 I CB 1.048 39.130 38.000 0.136 0.000 1.840 59 I HN 0.144 8.404 8.210 0.083 0.000 0.606 60 P HA 0.280 4.738 4.420 0.063 0.000 0.274 60 P C -0.030 177.312 177.300 0.070 0.000 1.256 60 P CA -1.240 61.898 63.100 0.064 0.000 0.795 60 P CB 1.042 32.767 31.700 0.043 0.000 1.038 61 D N 0.644 121.077 120.400 0.055 0.000 2.149 61 D HA -0.431 4.243 4.640 0.056 0.000 0.194 61 D C 2.031 178.358 176.300 0.046 0.000 1.001 61 D CA 4.865 58.895 54.000 0.049 0.000 0.849 61 D CB -0.087 40.736 40.800 0.038 0.000 0.939 61 D HN 0.310 8.709 8.370 0.048 0.000 0.449 62 E N -3.716 116.508 120.200 0.040 0.000 2.273 62 E HA -0.285 4.080 4.350 0.026 0.000 0.198 62 E C 0.890 177.527 176.600 0.062 0.000 1.002 62 E CA 2.003 58.422 56.400 0.033 0.000 0.828 62 E CB -0.247 29.460 29.700 0.013 0.000 0.747 62 E HN 0.210 8.591 8.360 0.035 -0.000 0.491 63 D N -3.938 116.527 120.400 0.109 0.000 2.470 63 D HA 0.155 4.989 4.640 0.323 0.000 0.238 63 D C 1.369 177.795 176.300 0.211 0.000 1.054 63 D CA 1.422 55.593 54.000 0.284 0.000 0.896 63 D CB 2.165 43.152 40.800 0.312 0.000 1.118 63 D HN -0.039 8.180 8.370 0.092 0.206 0.497 64 L N 0.041 121.315 121.223 0.086 0.000 2.353 64 L HA -0.274 4.015 4.340 -0.084 0.000 0.220 64 L C 0.913 177.709 176.870 -0.123 0.000 1.133 64 L CA 1.515 56.342 54.840 -0.021 0.000 0.798 64 L CB -0.619 41.478 42.059 0.064 0.000 0.922 64 L HN 0.538 8.608 8.230 0.094 0.216 0.445 65 A N -3.208 119.585 122.820 -0.044 0.000 1.930 65 A HA -0.092 4.179 4.320 -0.082 0.000 0.215 65 A C 0.863 178.384 177.584 -0.106 0.000 1.176 65 A CA 1.700 53.700 52.037 -0.063 0.000 0.632 65 A CB 0.071 19.065 19.000 -0.009 0.000 0.819 65 A HN -0.209 7.899 8.150 0.021 0.054 0.445 66 G N -1.546 107.223 108.800 -0.053 0.000 2.395 66 G HA2 -0.084 3.842 3.960 -0.057 0.000 0.214 66 G HA3 -0.084 3.933 3.960 0.096 0.000 0.214 66 G C 0.279 174.998 174.900 -0.302 0.000 1.177 66 G CA -0.129 44.931 45.100 -0.067 0.000 0.794 66 G HN -0.617 7.594 8.290 0.045 0.106 0.532 67 L N 0.594 121.509 121.223 -0.513 0.000 2.776 67 L HA -0.373 3.707 4.340 -0.794 -0.216 0.283 67 L C -0.193 176.282 176.870 -0.658 0.000 1.194 67 L CA 0.873 55.291 54.840 -0.703 0.000 0.947 67 L CB 0.242 41.897 42.059 -0.674 0.000 1.255 67 L HN -0.115 7.874 8.230 -0.402 0.000 0.481 68 R N 0.921 121.162 120.500 -0.432 0.000 2.164 68 R HA 0.096 4.223 4.340 -0.354 0.000 0.198 68 R C -0.365 175.857 176.300 -0.130 0.000 1.028 68 R CA 0.946 56.877 56.100 -0.281 0.000 1.083 68 R CB 1.911 32.114 30.300 -0.162 0.000 1.026 68 R HN 0.277 8.437 8.270 -0.377 -0.116 0.514 69 T N -8.999 105.493 114.554 -0.103 0.000 2.831 69 T HA 0.190 4.597 4.350 0.096 0.000 0.287 69 T C 0.591 175.297 174.700 0.011 0.000 1.070 69 T CA -2.967 59.138 62.100 0.008 0.000 1.010 69 T CB 3.264 72.126 68.868 -0.011 0.000 1.264 69 T HN -0.821 7.316 8.240 -0.170 0.000 0.532 70 V N 0.529 120.466 119.914 0.040 0.000 2.287 70 V HA -0.519 3.632 4.120 0.052 0.000 0.248 70 V C 1.623 177.708 176.094 -0.015 0.000 1.053 70 V CA 4.447 66.762 62.300 0.024 0.000 1.027 70 V CB -0.287 31.545 31.823 0.016 0.000 0.646 70 V HN 0.632 8.848 8.190 0.043 0.000 0.447 71 G N -2.753 106.035 108.800 -0.020 0.000 2.503 71 G HA2 -0.466 3.485 3.960 -0.015 0.000 0.221 71 G HA3 -0.466 3.481 3.960 -0.021 0.000 0.221 71 G C 0.669 175.542 174.900 -0.046 0.000 1.131 71 G CA 2.389 47.474 45.100 -0.024 0.000 0.756 71 G HN 0.058 8.341 8.290 -0.013 0.000 0.572 72 D N 1.277 121.617 120.400 -0.101 0.000 2.183 72 D HA -0.040 4.525 4.640 -0.125 0.000 0.205 72 D C 1.960 178.072 176.300 -0.313 0.000 0.962 72 D CA 2.797 56.668 54.000 -0.216 0.000 0.849 72 D CB 0.282 40.888 40.800 -0.324 0.000 0.978 72 D HN -0.741 7.456 8.370 -0.096 0.116 0.488 73 V N 0.190 119.985 119.914 -0.198 0.000 2.970 73 V HA -0.276 3.708 4.120 -0.226 0.000 0.260 73 V C 0.903 176.983 176.094 -0.023 0.000 1.100 73 V CA 3.427 65.656 62.300 -0.118 0.000 1.122 73 V CB -0.204 31.633 31.823 0.024 0.000 0.721 73 V HN 0.175 8.081 8.190 -0.125 0.209 0.483 74 V N 0.582 120.484 119.914 -0.020 0.000 2.403 74 V HA -0.262 3.851 4.120 -0.012 0.000 0.239 74 V C 1.863 177.980 176.094 0.039 0.000 1.041 74 V CA 2.772 65.072 62.300 -0.002 0.000 1.051 74 V CB 0.084 31.898 31.823 -0.015 0.000 0.704 74 V HN 0.144 8.143 8.190 -0.039 0.167 0.472 75 A N 1.619 124.471 122.820 0.054 0.000 1.869 75 A HA -0.350 4.007 4.320 0.061 0.000 0.218 75 A C 2.052 179.743 177.584 0.178 0.000 1.203 75 A CA 3.210 55.307 52.037 0.099 0.000 0.638 75 A CB -0.896 18.168 19.000 0.106 0.000 0.831 75 A HN 0.332 8.385 8.150 0.023 0.111 0.450 76 Y N -3.790 116.499 120.300 -0.019 0.000 2.271 76 Y HA -0.345 4.196 4.550 -0.015 0.000 0.284 76 Y C 1.914 177.807 175.900 -0.013 0.000 1.189 76 Y CA 2.395 60.485 58.100 -0.017 0.000 1.229 76 Y CB -0.745 37.703 38.460 -0.019 0.000 0.973 76 Y HN -0.454 8.050 8.280 0.374 0.000 0.537 77 I N -2.487 118.164 120.570 0.136 0.000 2.641 77 I HA -0.416 3.790 4.170 0.059 0.000 0.232 77 I C 1.816 177.953 176.117 0.032 0.000 1.060 77 I CA 2.290 63.623 61.300 0.054 0.000 1.417 77 I CB -0.180 37.816 38.000 -0.007 0.000 1.227 77 I HN 0.046 8.149 8.210 0.135 0.187 0.434 78 Q N -0.191 119.620 119.800 0.018 0.000 2.062 78 Q HA -0.406 3.945 4.340 0.017 0.000 0.209 78 Q C 2.987 179.001 176.000 0.024 0.000 0.996 78 Q CA 3.148 58.962 55.803 0.017 0.000 0.859 78 Q CB -0.312 28.432 28.738 0.010 0.000 0.920 78 Q HN -0.311 7.964 8.270 0.008 0.000 0.415 79 K N -1.519 118.899 120.400 0.031 0.000 2.077 79 K HA -0.331 3.999 4.320 0.017 0.000 0.213 79 K C 2.297 178.898 176.600 0.002 0.000 1.051 79 K CA 2.424 58.723 56.287 0.020 0.000 0.929 79 K CB -0.958 31.563 32.500 0.034 0.000 0.715 79 K HN 0.334 8.503 8.250 0.045 0.108 0.451 80 L N -3.336 117.886 121.223 -0.002 0.000 2.043 80 L HA -0.232 4.086 4.340 -0.037 0.000 0.212 80 L C 1.407 178.279 176.870 0.003 0.000 1.075 80 L CA 2.631 57.462 54.840 -0.014 0.000 0.752 80 L CB -0.726 41.325 42.059 -0.012 0.000 0.891 80 L HN -0.511 7.640 8.230 0.011 0.086 0.432 81 E N -1.919 118.292 120.200 0.018 0.000 2.025 81 E HA -0.003 4.361 4.350 0.024 0.000 0.198 81 E C -0.489 176.122 176.600 0.017 0.000 0.955 81 E CA 1.171 57.586 56.400 0.025 0.000 0.862 81 E CB 1.577 31.303 29.700 0.043 0.000 0.837 81 E HN -0.005 8.246 8.360 0.023 0.122 0.488 82 E N -5.370 114.842 120.200 0.020 0.000 2.924 82 E HA 0.047 4.404 4.350 0.012 0.000 0.300 82 E C -1.782 174.828 176.600 0.017 0.000 1.128 82 E CA 0.246 56.655 56.400 0.015 0.000 0.603 82 E CB -0.328 29.380 29.700 0.013 0.000 1.190 82 E HN -0.312 8.063 8.360 0.024 0.000 0.452 83 E N 2.333 122.542 120.200 0.016 0.000 3.555 83 E HA 0.091 4.450 4.350 0.016 0.000 0.187 83 E C -0.653 175.954 176.600 0.012 0.000 1.267 83 E CA 0.088 56.497 56.400 0.015 0.000 1.353 83 E CB 0.990 30.699 29.700 0.015 0.000 2.031 83 E HN 0.080 8.449 8.360 0.015 0.000 0.522 84 N N 0.464 119.172 118.700 0.012 0.000 2.816 84 N HA 0.440 5.186 4.740 0.010 0.000 0.236 84 N C -2.033 173.484 175.510 0.012 0.000 1.076 84 N CA -2.635 50.422 53.050 0.011 0.000 0.902 84 N CB 0.827 39.321 38.487 0.011 0.000 1.149 84 N HN 0.046 8.434 8.380 0.014 0.000 0.506 85 P HA 0.162 4.588 4.420 0.010 0.000 0.238 85 P C -1.379 175.926 177.300 0.008 0.000 1.714 85 P CA 0.175 63.280 63.100 0.009 0.000 0.908 85 P CB -1.214 30.489 31.700 0.006 0.000 1.893 86 E N -0.502 119.704 120.200 0.011 0.000 2.629 86 E HA 0.010 4.365 4.350 0.008 0.000 0.197 86 E C -0.814 175.793 176.600 0.013 0.000 0.955 86 E CA 0.141 56.547 56.400 0.010 0.000 1.191 86 E CB 2.077 31.782 29.700 0.008 0.000 1.175 86 E HN 0.334 8.611 8.360 0.013 0.091 0.501 87 A N -3.597 119.233 122.820 0.016 0.000 1.544 87 A HA 0.051 4.387 4.320 0.026 0.000 0.206 87 A C -2.293 175.306 177.584 0.025 0.000 1.895 87 A CA 0.847 52.897 52.037 0.021 0.000 1.585 87 A CB 0.989 19.998 19.000 0.015 0.000 1.485 87 A HN -0.228 7.931 8.150 0.015 0.000 0.342 88 A N -3.292 119.538 122.820 0.017 0.000 2.317 88 A HA 0.061 4.392 4.320 0.018 0.000 0.291 88 A C -2.133 175.456 177.584 0.007 0.000 1.003 88 A CA -0.280 51.767 52.037 0.015 0.000 0.557 88 A CB 0.415 19.424 19.000 0.015 0.000 1.504 88 A HN -0.196 7.962 8.150 0.013 0.000 0.616 89 Q N 0.611 120.413 119.800 0.004 0.000 2.571 89 Q HA 0.086 4.427 4.340 0.002 0.000 0.222 89 Q C -1.409 174.591 176.000 -0.001 0.000 1.167 89 Q CA 0.351 56.154 55.803 0.001 0.000 0.966 89 Q CB -1.207 27.530 28.738 -0.001 0.000 1.274 89 Q HN 0.499 8.771 8.270 0.003 0.000 0.552 90 A N 2.085 124.904 122.820 -0.001 0.000 3.521 90 A HA -0.038 4.281 4.320 -0.002 0.000 0.195 90 A C -1.123 176.460 177.584 -0.001 0.000 1.335 90 A CA 0.498 52.534 52.037 -0.002 0.000 1.205 90 A CB 0.301 19.299 19.000 -0.004 0.000 0.861 90 A HN -0.219 7.931 8.150 0.001 0.000 0.397 91 L N 0.221 121.444 121.223 -0.000 0.000 2.667 91 L HA -0.192 4.148 4.340 -0.001 0.000 0.296 91 L C -0.999 175.871 176.870 0.001 0.000 1.252 91 L CA 1.315 56.155 54.840 0.001 0.000 0.891 91 L CB -1.147 40.914 42.059 0.003 0.000 1.141 91 L HN -0.168 8.062 8.230 0.000 0.000 0.501 92 R N 1.015 121.516 120.500 0.000 0.000 2.584 92 R HA 0.045 4.386 4.340 0.001 0.000 0.218 92 R C -2.145 174.155 176.300 0.000 0.000 1.396 92 R CA -0.486 55.615 56.100 0.001 0.000 1.436 92 R CB 0.276 30.576 30.300 0.000 0.000 1.468 92 R HN 0.190 8.460 8.270 0.000 0.000 0.776 93 A N 0.578 123.398 122.820 0.001 0.000 1.709 93 A HA -0.058 4.262 4.320 0.001 0.000 0.237 93 A C -1.804 175.781 177.584 0.001 0.000 2.004 93 A CA -0.040 51.997 52.037 0.001 0.000 1.949 93 A CB 0.496 19.496 19.000 -0.000 0.000 0.570 93 A HN -0.183 7.968 8.150 0.001 0.000 0.908 94 K N -0.133 120.268 120.400 0.002 0.000 7.329 94 K HA -0.288 4.034 4.320 0.002 0.000 0.591 94 K C -0.567 176.035 176.600 0.003 0.000 2.583 94 K CA 0.337 56.625 56.287 0.002 0.000 2.016 94 K CB -0.132 32.369 32.500 0.001 0.000 2.225 94 K HN -0.184 8.067 8.250 0.002 0.000 0.215 95 I N 2.259 122.831 120.570 0.004 0.000 2.034 95 I HA -0.403 3.771 4.170 0.007 0.000 0.228 95 I C 0.872 176.993 176.117 0.006 0.000 1.041 95 I CA 2.528 63.831 61.300 0.006 0.000 1.321 95 I CB -0.562 37.443 38.000 0.007 0.000 1.062 95 I HN 0.197 8.409 8.210 0.004 0.000 0.389 96 E N -1.542 118.661 120.200 0.006 0.000 2.136 96 E HA -0.333 4.022 4.350 0.007 0.000 0.208 96 E C 1.894 178.495 176.600 0.002 0.000 1.035 96 E CA 2.620 59.023 56.400 0.005 0.000 0.838 96 E CB -0.285 29.417 29.700 0.004 0.000 0.748 96 E HN -0.008 8.356 8.360 0.005 0.000 0.459 97 S N -0.912 114.789 115.700 0.002 0.000 3.864 97 S HA 0.013 4.483 4.470 -0.001 0.000 0.202 97 S C -0.657 173.943 174.600 -0.001 0.000 1.402 97 S CA 0.349 58.548 58.200 0.000 0.000 1.072 97 S CB -1.496 61.705 63.200 0.000 0.000 1.383 97 S HN -0.154 8.162 8.310 0.002 -0.005 0.458 98 E N 1.062 121.261 120.200 -0.001 0.000 2.390 98 E HA -0.083 4.266 4.350 -0.001 0.000 0.261 98 E C -0.206 176.391 176.600 -0.005 0.000 1.076 98 E CA 0.536 56.934 56.400 -0.003 0.000 0.905 98 E CB 0.849 30.547 29.700 -0.004 0.000 0.984 98 E HN -0.407 7.873 8.360 -0.001 0.079 0.427 99 N N 1.656 120.353 118.700 -0.005 0.000 3.153 99 N HA 0.099 4.835 4.740 -0.007 0.000 0.208 99 N C -2.541 172.967 175.510 -0.005 0.000 1.462 99 N CA -1.355 51.691 53.050 -0.005 0.000 0.754 99 N CB 0.599 39.084 38.487 -0.004 0.000 1.558 99 N HN 0.018 8.395 8.380 -0.004 0.000 0.605 100 P HA 0.178 4.595 4.420 -0.004 0.000 0.235 100 P C -2.165 175.133 177.300 -0.003 0.000 1.765 100 P CA 0.169 63.266 63.100 -0.005 0.000 1.034 100 P CB -1.113 30.582 31.700 -0.008 0.000 1.984 101 D N 1.676 122.074 120.400 -0.003 0.000 2.278 101 D HA -0.018 4.621 4.640 -0.002 0.000 0.228 101 D C -0.872 175.427 176.300 -0.002 0.000 1.364 101 D CA 0.929 54.928 54.000 -0.002 0.000 1.345 101 D CB 3.303 44.102 40.800 -0.002 0.000 1.961 101 D HN 0.126 8.450 8.370 -0.003 0.045 0.396 102 A N -0.103 122.716 122.820 -0.002 0.000 3.261 102 A HA -0.235 4.084 4.320 -0.001 0.000 0.252 102 A C -0.184 177.399 177.584 -0.001 0.000 1.357 102 A CA 0.329 52.365 52.037 -0.001 0.000 0.797 102 A CB -1.970 17.029 19.000 -0.001 0.000 1.031 102 A HN -0.107 8.042 8.150 -0.002 0.000 0.561 103 V N -1.595 118.318 119.914 -0.001 0.000 3.552 103 V HA -0.293 3.827 4.120 -0.001 0.000 0.296 103 V C 0.636 176.730 176.094 -0.001 0.000 1.193 103 V CA 1.914 64.213 62.300 -0.001 0.000 1.314 103 V CB 0.681 32.503 31.823 -0.001 0.000 1.053 103 V HN -0.330 7.859 8.190 -0.001 0.000 0.507 104 A N 1.060 123.879 122.820 -0.001 0.000 2.942 104 A HA 0.284 4.604 4.320 -0.001 0.000 0.229 104 A C -0.850 176.733 177.584 -0.001 0.000 1.326 104 A CA 0.212 52.249 52.037 -0.001 0.000 1.355 104 A CB -0.295 18.704 19.000 -0.001 0.000 1.231 104 A HN 0.533 8.683 8.150 -0.001 0.000 0.851 105 N N -1.501 117.198 118.700 -0.001 0.000 3.337 105 N HA 0.270 5.010 4.740 -0.001 0.000 0.344 105 N C -2.106 173.403 175.510 -0.001 0.000 1.370 105 N CA -0.126 52.924 53.050 -0.001 0.000 0.852 105 N CB 0.928 39.415 38.487 -0.001 0.000 1.925 105 N HN -0.113 8.267 8.380 -0.001 0.000 0.419 106 V N 0.017 119.931 119.914 -0.001 0.000 3.113 106 V HA 0.515 4.635 4.120 -0.000 0.000 0.316 106 V C -0.979 175.115 176.094 -0.000 0.000 1.125 106 V CA -0.413 61.887 62.300 -0.000 0.000 1.026 106 V CB 2.586 34.409 31.823 -0.000 0.000 1.080 106 V HN 0.475 8.664 8.190 -0.001 0.000 0.444 107 Q N 1.334 121.133 119.800 -0.000 0.000 3.348 107 Q HA 0.225 4.564 4.340 -0.000 0.000 0.330 107 Q C -1.191 174.809 176.000 -0.000 0.000 0.928 107 Q CA -0.590 55.212 55.803 -0.000 0.000 0.823 107 Q CB 1.721 30.459 28.738 -0.000 0.000 1.774 107 Q HN -0.002 8.268 8.270 -0.000 0.000 0.433 108 A N -2.432 120.387 122.820 -0.000 0.000 3.031 108 A HA -0.130 4.190 4.320 -0.000 0.000 0.244 108 A C -0.553 177.030 177.584 -0.000 0.000 1.341 108 A CA 1.148 53.185 52.037 -0.000 0.000 0.943 108 A CB -0.970 18.030 19.000 -0.000 0.000 1.122 108 A HN 0.229 8.379 8.150 -0.000 0.000 0.760 109 R N -2.819 117.681 120.500 -0.000 0.000 2.577 109 R HA 0.266 4.606 4.340 -0.000 0.000 0.344 109 R C -0.551 175.749 176.300 -0.001 0.000 1.037 109 R CA -0.328 55.772 56.100 -0.000 0.000 1.102 109 R CB 0.607 30.907 30.300 -0.001 0.000 1.313 109 R HN 0.180 8.427 8.270 -0.000 0.023 0.561 110 L N -0.099 121.124 121.223 -0.000 0.000 2.358 110 L HA 0.187 4.526 4.340 -0.001 0.000 0.268 110 L C -0.372 176.497 176.870 -0.000 0.000 1.032 110 L CA -0.249 54.591 54.840 -0.001 0.000 0.805 110 L CB 1.129 43.188 42.059 -0.000 0.000 1.253 110 L HN -0.567 7.604 8.230 -0.000 0.059 0.452 111 E N 0.510 120.710 120.200 -0.001 0.000 2.646 111 E HA 0.382 4.732 4.350 -0.000 0.000 0.181 111 E C -1.497 175.102 176.600 -0.001 0.000 0.715 111 E CA -1.174 55.225 56.400 -0.001 0.000 1.031 111 E CB 1.294 30.993 29.700 -0.001 0.000 1.878 111 E HN 0.046 8.406 8.360 -0.001 0.000 0.370 112 A N -0.613 122.207 122.820 -0.001 0.000 2.564 112 A HA 0.282 4.602 4.320 -0.001 0.000 0.291 112 A C -1.268 176.315 177.584 -0.001 0.000 1.102 112 A CA -0.315 51.722 52.037 -0.001 0.000 0.660 112 A CB 2.019 21.018 19.000 -0.001 0.000 1.283 112 A HN 0.261 8.411 8.150 -0.001 0.000 0.430 113 E N -0.159 120.040 120.200 -0.001 0.000 2.192 113 E HA 0.286 4.635 4.350 -0.001 0.000 0.196 113 E C -0.721 175.878 176.600 -0.001 0.000 0.922 113 E CA -0.031 56.368 56.400 -0.001 0.000 0.924 113 E CB 0.471 30.170 29.700 -0.002 0.000 0.911 113 E HN 0.701 9.061 8.360 -0.001 0.000 0.478 114 S N 0.500 116.199 115.700 -0.001 0.000 3.349 114 S HA -0.180 4.289 4.470 -0.001 0.000 0.854 114 S C -0.561 174.039 174.600 -0.001 0.000 1.140 114 S CA 0.449 58.649 58.200 -0.001 0.000 1.044 114 S CB 0.271 63.471 63.200 -0.001 0.000 0.716 114 S HN -0.083 8.226 8.310 -0.001 0.000 0.271 115 K N 0.000 120.399 120.400 -0.001 0.000 2.780 115 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 115 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 115 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 115 K HN 0.000 8.250 8.250 -0.001 0.000 0.543