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 1o5a_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LMSPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTICLPS MYNDPQFGTS cEITGFGKEA STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDAcQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTK 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 16 I HA 0.000 4.157 4.170 -0.022 0.000 0.288 16 I C 0.000 176.087 176.117 -0.049 0.000 1.063 16 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 16 I CB 0.000 37.938 38.000 -0.104 0.000 1.214 17 I N 5.122 125.676 120.570 -0.027 0.000 2.342 17 I HA 0.379 4.704 4.170 -0.023 -0.169 0.291 17 I C 0.682 176.769 176.117 -0.050 0.000 1.010 17 I CA -2.431 58.856 61.300 -0.021 0.000 1.308 17 I CB -1.253 36.754 38.000 0.013 0.000 1.400 17 I HN 0.274 8.476 8.210 -0.012 0.000 0.488 18 G N 4.951 113.705 108.800 -0.076 0.000 2.553 18 G HA2 -0.374 3.527 3.960 -0.098 0.000 0.242 18 G HA3 -0.374 3.545 3.960 -0.069 0.000 0.242 18 G C -1.089 173.719 174.900 -0.152 0.000 1.277 18 G CA -0.240 44.802 45.100 -0.097 0.000 0.910 18 G HN 0.248 8.494 8.290 -0.074 0.000 0.576 19 G N 1.476 110.193 108.800 -0.138 0.000 2.698 19 G HA2 -0.406 3.471 3.960 -0.126 0.000 0.225 19 G HA3 -0.406 3.525 3.960 -0.186 -0.083 0.225 19 G C -1.548 173.220 174.900 -0.221 0.000 1.345 19 G CA -0.325 44.676 45.100 -0.166 0.000 0.871 19 G HN -0.098 8.129 8.290 -0.105 0.000 0.540 20 E N -2.432 117.627 120.200 -0.233 0.000 2.392 20 E HA 0.385 4.565 4.350 -0.282 0.000 0.269 20 E C -1.268 175.161 176.600 -0.285 0.000 0.924 20 E CA -2.290 53.971 56.400 -0.232 0.000 0.784 20 E CB 2.324 31.965 29.700 -0.098 0.000 1.292 20 E HN -0.102 8.136 8.360 -0.203 0.000 0.447 21 F N 0.219 120.130 119.950 -0.064 0.000 2.375 21 F HA 0.566 5.173 4.527 -0.103 -0.141 0.333 21 F C 0.785 176.531 175.800 -0.089 0.000 1.104 21 F CA 0.594 58.546 58.000 -0.079 0.000 1.149 21 F CB 1.732 40.701 39.000 -0.052 0.000 1.190 21 F HN 0.284 8.579 8.300 -0.008 0.000 0.533 22 T N -1.904 112.688 114.554 0.063 0.000 2.626 22 T HA 0.376 4.731 4.350 0.008 0.000 0.279 22 T C -1.931 172.750 174.700 -0.032 0.000 0.983 22 T CA -2.496 59.595 62.100 -0.016 0.000 1.059 22 T CB 2.593 71.409 68.868 -0.087 0.000 1.396 22 T HN 0.544 8.709 8.240 0.053 0.107 0.519 23 T N -3.271 111.247 114.554 -0.059 0.000 2.916 23 T HA 0.263 4.590 4.350 -0.039 0.000 0.292 23 T C 0.288 174.932 174.700 -0.092 0.000 1.064 23 T CA -1.900 60.169 62.100 -0.053 0.000 1.011 23 T CB 2.463 71.312 68.868 -0.033 0.000 1.152 23 T HN -0.581 7.618 8.240 -0.068 0.000 0.510 24 I N 2.161 122.690 120.570 -0.068 0.000 2.567 24 I HA -0.304 3.785 4.170 -0.134 0.000 0.257 24 I C 1.096 177.134 176.117 -0.132 0.000 1.184 24 I CA 1.259 62.508 61.300 -0.086 0.000 1.451 24 I CB 0.255 38.261 38.000 0.011 0.000 1.089 24 I HN 0.375 8.568 8.210 -0.028 0.000 0.441 25 E N -3.273 116.868 120.200 -0.098 0.000 2.265 25 E HA -0.223 4.193 4.350 -0.115 -0.135 0.196 25 E C 0.401 176.905 176.600 -0.160 0.000 0.996 25 E CA 2.213 58.547 56.400 -0.109 0.000 0.832 25 E CB -0.773 28.889 29.700 -0.063 0.000 0.756 25 E HN 0.502 8.784 8.360 -0.068 0.037 0.491 26 N N -3.137 115.464 118.700 -0.164 0.000 2.336 26 N HA 0.006 4.664 4.740 -0.135 0.000 0.189 26 N C -0.218 175.120 175.510 -0.286 0.000 1.113 26 N CA 0.795 53.745 53.050 -0.167 0.000 0.858 26 N CB 0.923 39.347 38.487 -0.106 0.000 0.970 26 N HN -0.448 7.688 8.380 -0.143 0.158 0.471 27 Q N -2.672 116.868 119.800 -0.434 0.000 3.007 27 Q HA 0.503 4.212 4.340 -1.052 0.000 0.321 27 Q C -1.948 173.498 176.000 -0.924 0.000 0.784 27 Q CA -1.961 53.402 55.803 -0.732 0.000 0.990 27 Q CB 0.472 29.002 28.738 -0.347 0.000 1.493 27 Q HN -0.152 7.707 8.270 -0.349 0.202 0.382 28 P HA 0.063 4.504 4.420 -0.255 -0.174 0.234 28 P C -0.157 176.996 177.300 -0.245 0.000 1.167 28 P CA 1.533 64.359 63.100 -0.456 0.000 0.763 28 P CB -0.040 31.474 31.700 -0.311 0.000 0.835 29 W N -4.491 116.886 121.300 0.128 0.000 3.211 29 W HA 0.305 5.170 4.660 0.087 -0.154 0.292 29 W C -0.514 176.090 176.519 0.142 0.000 1.268 29 W CA -2.758 54.654 57.345 0.110 0.000 1.702 29 W CB -0.455 29.055 29.460 0.084 0.000 1.092 29 W HN -0.627 6.483 8.180 -1.641 0.086 0.643 30 F N 4.007 123.974 119.950 0.029 0.000 2.529 30 F HA 0.093 4.908 4.527 0.230 -0.149 0.365 30 F C -1.863 174.028 175.800 0.151 0.000 1.102 30 F CA 0.630 58.706 58.000 0.127 0.000 1.271 30 F CB 1.439 40.448 39.000 0.015 0.000 1.120 30 F HN -0.299 7.806 8.300 -0.052 0.164 0.579 31 A N 6.579 129.072 122.820 -0.546 0.000 2.355 31 A HA 0.792 5.246 4.320 -0.011 -0.141 0.317 31 A C -2.521 174.767 177.584 -0.494 0.000 1.094 31 A CA -2.261 49.612 52.037 -0.273 0.000 0.764 31 A CB 3.468 22.394 19.000 -0.124 0.000 1.230 31 A HN 0.180 7.740 8.150 -0.829 0.093 0.448 32 A N 2.653 125.493 122.820 0.033 0.000 2.287 32 A HA 0.565 5.017 4.320 0.219 0.000 0.317 32 A C -1.995 175.732 177.584 0.237 0.000 1.220 32 A CA -1.799 50.411 52.037 0.288 0.000 0.835 32 A CB 1.888 21.287 19.000 0.663 0.000 1.180 32 A HN 0.423 8.708 8.150 0.224 0.000 0.500 33 I N 3.817 124.343 120.570 -0.073 0.000 2.404 33 I HA 0.683 5.191 4.170 0.272 -0.175 0.293 33 I C -1.062 174.922 176.117 -0.222 0.000 0.992 33 I CA -1.182 60.116 61.300 -0.003 0.000 1.149 33 I CB 1.982 39.966 38.000 -0.027 0.000 1.315 33 I HN 0.316 8.369 8.210 -0.261 0.000 0.446 34 Y N 4.650 125.078 120.300 0.212 0.000 2.602 34 Y HA 0.738 5.490 4.550 0.133 -0.122 0.342 34 Y C -1.457 174.557 175.900 0.189 0.000 1.029 34 Y CA -2.139 56.082 58.100 0.201 0.000 1.080 34 Y CB 4.603 43.220 38.460 0.262 0.000 1.284 34 Y HN 0.769 9.389 8.280 0.567 0.000 0.485 35 R N -0.333 120.315 120.500 0.247 0.000 2.599 35 R HA 0.753 5.172 4.340 -0.137 -0.161 0.295 35 R C -1.107 175.202 176.300 0.014 0.000 0.963 35 R CA -2.058 54.037 56.100 -0.009 0.000 0.883 35 R CB 4.330 34.568 30.300 -0.104 0.000 1.171 35 R HN 0.976 9.304 8.270 0.279 0.108 0.450 36 R N 4.238 124.705 120.500 -0.055 0.000 2.349 36 R HA 0.317 4.667 4.340 0.017 0.000 0.299 36 R C -0.676 175.601 176.300 -0.039 0.000 1.027 36 R CA -0.372 55.716 56.100 -0.021 0.000 0.958 36 R CB 0.722 31.006 30.300 -0.027 0.000 1.047 36 R HN 0.413 8.598 8.270 -0.143 0.000 0.468 37 S N 2.191 117.896 115.700 0.009 0.000 2.923 37 S HA -0.319 4.159 4.470 0.013 0.000 0.354 37 S C -0.198 174.421 174.600 0.031 0.000 1.265 37 S CA 0.843 59.054 58.200 0.018 0.000 1.010 37 S CB 0.593 63.806 63.200 0.023 0.000 0.619 37 S HN 0.178 8.493 8.310 0.008 0.000 0.409 38 V N -1.738 118.206 119.914 0.050 0.000 2.604 38 V HA 0.564 4.908 4.120 0.078 -0.176 0.305 38 V C -0.901 175.294 176.094 0.168 0.000 1.043 38 V CA -1.773 60.583 62.300 0.093 0.000 0.888 38 V CB 2.801 34.665 31.823 0.068 0.000 0.995 38 V HN -0.211 8.004 8.190 0.043 0.000 0.429 39 T N 0.238 114.922 114.554 0.217 0.000 2.924 39 T HA 0.387 4.898 4.350 0.269 0.000 0.291 39 T C -0.670 174.256 174.700 0.375 0.000 1.045 39 T CA -2.199 60.057 62.100 0.261 0.000 1.015 39 T CB 3.353 72.310 68.868 0.148 0.000 1.103 39 T HN 0.573 8.822 8.240 0.181 0.100 0.496 40 Y N 3.490 123.914 120.300 0.207 0.000 2.411 40 Y HA -0.164 4.271 4.550 -0.359 -0.100 0.333 40 Y C -1.120 174.808 175.900 0.048 0.000 1.186 40 Y CA 1.585 59.661 58.100 -0.039 0.000 1.381 40 Y CB 0.830 39.276 38.460 -0.024 0.000 1.273 40 Y HN 0.259 8.798 8.280 0.431 0.000 0.546 41 V N 5.926 125.483 119.914 -0.595 0.000 2.939 41 V HA -0.006 4.008 4.120 -0.176 0.000 0.228 41 V C -0.881 174.808 176.094 -0.676 0.000 1.162 41 V CA 1.035 63.081 62.300 -0.422 0.000 1.222 41 V CB 2.441 34.115 31.823 -0.249 0.000 1.053 41 V HN 0.493 7.974 8.190 -1.017 0.098 0.504 42 c N -5.208 112.834 118.600 -0.929 0.000 3.332 42 c HA 0.225 4.521 4.570 -0.457 0.000 0.329 42 c C -1.728 172.089 174.090 -0.454 0.000 1.434 42 c CA -0.798 55.158 56.329 -0.621 0.000 1.314 42 c CB 3.978 46.194 42.510 -0.491 0.000 1.664 42 c HN -0.705 6.953 8.230 -0.954 0.000 0.457 43 G N -1.273 107.467 108.800 -0.100 0.000 2.522 43 G HA2 0.733 4.730 3.960 -0.128 0.000 0.304 43 G HA3 0.733 4.819 3.960 0.210 0.000 0.304 43 G C -2.286 172.505 174.900 -0.182 0.000 1.210 43 G CA -1.135 43.937 45.100 -0.047 0.000 0.960 43 G HN 0.453 8.702 8.290 -0.068 0.000 0.497 44 G N -3.536 105.078 108.800 -0.310 0.000 2.550 44 G HA2 0.647 4.837 3.960 -0.049 0.000 0.293 44 G HA3 0.647 4.537 3.960 -0.117 0.000 0.293 44 G C -2.737 172.093 174.900 -0.116 0.000 1.402 44 G CA 0.175 45.192 45.100 -0.138 0.000 0.784 44 G HN -0.429 7.448 8.290 -0.688 0.000 0.482 45 S N -1.237 114.466 115.700 0.005 0.000 2.546 45 S HA 0.729 5.495 4.470 0.158 -0.201 0.274 45 S C -1.670 172.986 174.600 0.094 0.000 1.121 45 S CA -0.665 57.599 58.200 0.108 0.000 0.887 45 S CB 4.383 67.663 63.200 0.133 0.000 1.094 45 S HN 0.285 8.602 8.310 0.012 0.000 0.474 46 L N 4.208 125.518 121.223 0.145 0.000 2.281 46 L HA 0.256 4.758 4.340 0.060 -0.126 0.285 46 L C -0.949 175.988 176.870 0.112 0.000 1.074 46 L CA -0.219 54.684 54.840 0.105 0.000 0.817 46 L CB 0.823 42.950 42.059 0.113 0.000 1.168 46 L HN 0.339 8.713 8.230 0.240 0.000 0.434 47 M N 4.932 124.589 119.600 0.095 0.000 2.552 47 M HA 0.222 4.728 4.480 0.043 0.000 0.264 47 M C 0.255 176.601 176.300 0.078 0.000 1.159 47 M CA 1.872 57.213 55.300 0.068 0.000 1.176 47 M CB 1.432 34.062 32.600 0.049 0.000 1.327 47 M HN 0.510 8.865 8.290 0.108 0.000 0.481 48 S N -3.226 112.545 115.700 0.118 0.000 2.651 48 S HA 0.509 5.033 4.470 0.089 0.000 0.279 48 S C -1.670 172.990 174.600 0.100 0.000 1.148 48 S CA -1.828 56.445 58.200 0.121 0.000 0.837 48 S CB 1.580 64.884 63.200 0.174 0.000 1.138 48 S HN -0.807 7.593 8.310 0.149 0.000 0.478 49 P HA -0.184 4.241 4.420 0.009 0.000 0.216 49 P C -0.112 177.146 177.300 -0.070 0.000 1.154 49 P CA 2.478 65.587 63.100 0.015 0.000 0.865 49 P CB 0.084 31.802 31.700 0.032 0.000 0.789 50 c N -7.827 110.732 118.600 -0.068 0.000 3.038 50 c HA 0.268 4.645 4.570 -0.321 0.000 0.279 50 c C -1.163 172.639 174.090 -0.481 0.000 1.276 50 c CA -0.984 55.164 56.329 -0.302 0.000 1.697 50 c CB -0.923 41.366 42.510 -0.369 0.000 2.032 50 c HN -0.137 8.104 8.230 0.050 0.019 0.636 51 W N -1.331 119.902 121.300 -0.111 0.000 2.739 51 W HA 0.505 5.263 4.660 -0.122 -0.171 0.331 51 W C -1.695 174.763 176.519 -0.101 0.000 1.049 51 W CA -1.116 56.166 57.345 -0.106 0.000 1.234 51 W CB 2.881 32.294 29.460 -0.078 0.000 1.404 51 W HN -0.389 7.753 8.180 0.133 0.118 0.477 52 V N 2.770 122.760 119.914 0.126 0.000 2.581 52 V HA 0.808 5.145 4.120 0.059 -0.182 0.303 52 V C -1.855 174.293 176.094 0.090 0.000 1.041 52 V CA -1.526 60.805 62.300 0.053 0.000 0.907 52 V CB 3.521 35.319 31.823 -0.043 0.000 0.994 52 V HN 0.949 9.200 8.190 0.102 0.000 0.442 53 I N 5.945 126.558 120.570 0.072 0.000 2.474 53 I HA 0.875 5.282 4.170 0.089 -0.184 0.294 53 I C -2.061 174.087 176.117 0.051 0.000 1.005 53 I CA -2.479 58.866 61.300 0.075 0.000 1.113 53 I CB 2.808 40.855 38.000 0.078 0.000 1.289 53 I HN 0.654 8.901 8.210 0.060 0.000 0.436 54 S N 6.670 122.405 115.700 0.058 0.000 3.341 54 S HA 0.559 5.228 4.470 0.020 -0.187 0.326 54 S C -2.153 172.460 174.600 0.022 0.000 1.178 54 S CA -1.887 56.341 58.200 0.046 0.000 1.002 54 S CB 2.414 65.679 63.200 0.109 0.000 1.385 54 S HN 0.522 8.875 8.310 0.072 0.000 0.710 55 A N -0.612 122.195 122.820 -0.022 0.000 2.318 55 A HA 0.539 4.944 4.320 -0.086 -0.137 0.324 55 A C 0.410 177.923 177.584 -0.120 0.000 1.170 55 A CA -1.376 50.598 52.037 -0.104 0.000 0.810 55 A CB 1.935 20.826 19.000 -0.182 0.000 1.198 55 A HN 0.408 8.530 8.150 -0.046 0.000 0.484 56 T N 6.716 121.186 114.554 -0.140 0.000 2.759 56 T HA -0.419 3.951 4.350 0.033 0.000 0.269 56 T C 1.346 175.778 174.700 -0.447 0.000 1.042 56 T CA 4.551 66.523 62.100 -0.213 0.000 1.140 56 T CB -0.221 68.449 68.868 -0.330 0.000 0.864 56 T HN 0.708 8.870 8.240 -0.136 -0.004 0.455 57 H N -0.550 118.134 119.070 -0.644 0.000 2.518 57 H HA -0.202 3.971 4.556 -0.637 0.000 0.289 57 H C 0.749 175.842 175.328 -0.393 0.000 1.051 57 H CA 2.519 58.227 56.048 -0.567 0.000 1.280 57 H CB -1.110 28.296 29.762 -0.593 0.000 1.380 57 H HN 0.073 8.483 8.280 -0.414 -0.378 0.566 58 c N -1.666 116.431 118.600 -0.839 0.000 2.446 58 c HA -0.209 3.877 4.570 -0.807 0.000 0.279 58 c C -0.443 173.053 174.090 -0.991 0.000 1.366 58 c CA 2.080 57.803 56.329 -1.011 0.000 1.763 58 c CB -1.143 40.576 42.510 -1.318 0.000 1.929 58 c HN -0.602 7.012 8.230 -0.764 0.157 0.509 59 F N -3.069 116.722 119.950 -0.265 0.000 2.509 59 F HA 0.303 4.777 4.527 -0.089 0.000 0.334 59 F C -1.061 174.693 175.800 -0.077 0.000 1.060 59 F CA -2.771 55.123 58.000 -0.176 0.000 0.997 59 F CB 0.895 39.725 39.000 -0.284 0.000 1.271 59 F HN -0.652 7.262 8.300 -0.410 0.139 0.488 60 P HA 0.351 4.928 4.420 0.262 0.000 0.449 60 P C -1.432 175.988 177.300 0.200 0.000 1.309 60 P CA -0.248 62.978 63.100 0.209 0.000 1.734 60 P CB 0.466 32.239 31.700 0.122 0.000 2.042 61 K N 0.854 121.405 120.400 0.252 0.000 2.177 61 K HA 0.236 4.625 4.320 0.115 0.000 0.238 61 K C 0.971 177.718 176.600 0.245 0.000 1.015 61 K CA -1.156 55.228 56.287 0.160 0.000 0.922 61 K CB 0.686 33.229 32.500 0.072 0.000 1.127 61 K HN -0.360 8.076 8.250 0.309 0.000 0.469 62 E N -1.753 118.506 120.200 0.100 0.000 3.729 62 E HA -0.375 4.003 4.350 0.047 0.000 0.234 62 E C 1.576 178.191 176.600 0.024 0.000 0.708 62 E CA 2.708 59.138 56.400 0.050 0.000 0.924 62 E CB -0.303 29.409 29.700 0.021 0.000 1.497 62 E HN 0.878 9.288 8.360 0.084 0.000 0.422 63 D N -1.838 118.549 120.400 -0.022 0.000 2.342 63 D HA 0.134 4.725 4.640 -0.082 0.000 0.221 63 D C -1.496 174.661 176.300 -0.238 0.000 1.101 63 D CA -0.302 53.607 54.000 -0.151 0.000 0.837 63 D CB -0.051 40.600 40.800 -0.247 0.000 0.938 63 D HN 0.045 8.314 8.370 0.015 0.110 0.508 64 Y N -2.116 118.227 120.300 0.071 0.000 2.457 64 Y HA 0.578 5.379 4.550 0.135 -0.170 0.333 64 Y C -0.781 175.173 175.900 0.090 0.000 1.119 64 Y CA -0.569 57.596 58.100 0.110 0.000 1.143 64 Y CB 3.192 41.735 38.460 0.139 0.000 1.230 64 Y HN -0.645 7.583 8.280 0.186 0.163 0.469 65 I N -0.669 120.082 120.570 0.301 0.000 2.608 65 I HA 0.439 4.801 4.170 0.091 -0.138 0.295 65 I C -1.516 174.752 176.117 0.253 0.000 1.049 65 I CA -2.584 58.816 61.300 0.167 0.000 1.063 65 I CB 3.093 41.144 38.000 0.085 0.000 1.248 65 I HN 0.449 8.897 8.210 0.397 0.000 0.424 66 V N 5.500 125.496 119.914 0.136 0.000 2.604 66 V HA 0.485 4.964 4.120 0.331 -0.160 0.305 66 V C -1.679 174.526 176.094 0.185 0.000 1.043 66 V CA -1.531 60.903 62.300 0.224 0.000 0.888 66 V CB 2.857 34.766 31.823 0.144 0.000 0.995 66 V HN 0.278 8.495 8.190 0.046 0.000 0.429 67 Y N 4.278 124.796 120.300 0.363 0.000 2.462 67 Y HA 0.783 5.749 4.550 0.347 -0.208 0.346 67 Y C -1.031 175.058 175.900 0.315 0.000 0.976 67 Y CA -1.797 56.510 58.100 0.344 0.000 1.044 67 Y CB 4.212 42.865 38.460 0.321 0.000 1.230 67 Y HN 0.459 9.070 8.280 0.552 0.000 0.455 68 L N -0.997 120.522 121.223 0.493 0.000 2.341 68 L HA 0.558 5.073 4.340 0.292 0.000 0.267 68 L C 0.682 177.739 176.870 0.312 0.000 1.009 68 L CA -1.532 53.516 54.840 0.345 0.000 0.819 68 L CB 3.820 46.066 42.059 0.310 0.000 1.323 68 L HN 0.498 9.049 8.230 0.535 0.000 0.425 69 G N -1.511 107.431 108.800 0.237 0.000 2.176 69 G HA2 -0.438 3.762 3.960 0.130 0.000 0.252 69 G HA3 -0.438 3.618 3.960 0.160 0.000 0.252 69 G C -1.252 173.756 174.900 0.180 0.000 1.024 69 G CA 0.313 45.518 45.100 0.175 0.000 0.755 69 G HN 0.560 8.982 8.290 0.220 0.000 0.507 70 R N -2.058 118.590 120.500 0.247 0.000 2.338 70 R HA 0.036 4.469 4.340 0.155 0.000 0.317 70 R C -1.595 174.865 176.300 0.267 0.000 0.968 70 R CA -0.626 55.617 56.100 0.239 0.000 0.849 70 R CB 1.123 31.600 30.300 0.295 0.000 1.128 70 R HN -0.279 8.177 8.270 0.310 0.000 0.448 71 S N 2.944 118.754 115.700 0.182 0.000 2.503 71 S HA 0.060 4.593 4.470 0.104 0.000 0.215 71 S C -0.614 174.146 174.600 0.267 0.000 1.003 71 S CA 1.649 59.938 58.200 0.148 0.000 0.910 71 S CB 1.720 64.956 63.200 0.060 0.000 0.790 71 S HN 0.606 8.993 8.310 0.129 0.000 0.514 72 R N -0.818 119.821 120.500 0.233 0.000 2.803 72 R HA 0.654 5.367 4.340 0.293 -0.197 0.276 72 R C -0.440 175.804 176.300 -0.094 0.000 0.978 72 R CA -1.330 54.859 56.100 0.149 0.000 0.939 72 R CB 3.017 33.329 30.300 0.020 0.000 1.179 72 R HN -1.029 7.339 8.270 0.163 0.000 0.472 73 L N 1.324 122.302 121.223 -0.407 0.000 2.023 73 L HA -0.123 3.566 4.340 -1.085 0.000 0.205 73 L C 1.080 177.809 176.870 -0.235 0.000 1.073 73 L CA 2.624 57.050 54.840 -0.690 0.000 0.745 73 L CB 0.835 42.440 42.059 -0.757 0.000 0.900 73 L HN 0.727 8.714 8.230 -0.214 0.115 0.435 74 N N -4.257 114.343 118.700 -0.165 0.000 2.171 74 N HA 0.128 4.779 4.740 -0.149 0.000 0.212 74 N C -0.058 175.371 175.510 -0.136 0.000 1.184 74 N CA 0.025 52.998 53.050 -0.128 0.000 0.888 74 N CB 1.500 39.943 38.487 -0.073 0.000 1.038 74 N HN -0.058 8.530 8.380 -0.160 -0.304 0.517 75 S N 0.944 116.570 115.700 -0.124 0.000 2.718 75 S HA 0.215 4.625 4.470 -0.099 0.000 0.300 75 S C -1.790 172.739 174.600 -0.118 0.000 1.117 75 S CA -0.904 57.236 58.200 -0.100 0.000 1.002 75 S CB 2.345 65.504 63.200 -0.069 0.000 1.092 75 S HN -0.190 8.047 8.310 -0.121 0.000 0.542 76 N N -0.140 118.501 118.700 -0.097 0.000 2.476 76 N HA 0.108 4.885 4.740 -0.143 -0.123 0.275 76 N C -0.518 174.966 175.510 -0.044 0.000 1.190 76 N CA 0.138 53.133 53.050 -0.092 0.000 0.977 76 N CB 1.310 39.758 38.487 -0.066 0.000 1.200 76 N HN 0.061 8.394 8.380 -0.078 0.000 0.515 77 T N 1.031 115.573 114.554 -0.020 0.000 2.863 77 T HA 0.210 4.561 4.350 0.003 0.000 0.285 77 T C -1.156 173.555 174.700 0.017 0.000 1.009 77 T CA -0.693 61.413 62.100 0.010 0.000 0.989 77 T CB 2.119 71.011 68.868 0.040 0.000 1.004 77 T HN 0.154 8.722 8.240 -0.025 -0.343 0.455 78 Q N 4.938 124.747 119.800 0.016 0.000 2.314 78 Q HA -0.092 4.258 4.340 0.016 0.000 0.258 78 Q C 0.733 176.752 176.000 0.031 0.000 0.954 78 Q CA 1.083 56.896 55.803 0.018 0.000 0.890 78 Q CB 0.183 28.927 28.738 0.010 0.000 1.210 78 Q HN 0.331 8.608 8.270 0.011 0.000 0.410 79 G N 4.779 113.601 108.800 0.037 0.000 2.232 79 G HA2 -0.287 3.699 3.960 0.042 0.000 0.226 79 G HA3 -0.287 3.702 3.960 0.048 0.000 0.226 79 G C -0.695 174.251 174.900 0.077 0.000 0.996 79 G CA -0.513 44.616 45.100 0.049 0.000 0.626 79 G HN 0.377 8.686 8.290 0.031 0.000 0.509 80 E N 0.855 121.110 120.200 0.091 0.000 2.438 80 E HA -0.164 4.423 4.350 0.175 -0.132 0.261 80 E C -0.635 176.054 176.600 0.147 0.000 1.103 80 E CA 0.166 56.658 56.400 0.153 0.000 0.959 80 E CB 0.613 30.415 29.700 0.169 0.000 0.958 80 E HN -0.629 7.701 8.360 0.071 0.073 0.447 81 M N 0.749 120.466 119.600 0.196 0.000 2.395 81 M HA 0.292 4.721 4.480 -0.085 0.000 0.307 81 M C -1.629 174.611 176.300 -0.100 0.000 1.091 81 M CA -0.673 54.630 55.300 0.006 0.000 0.919 81 M CB 4.465 37.128 32.600 0.104 0.000 1.662 81 M HN 0.449 8.811 8.290 0.292 0.103 0.440 82 K N 3.344 123.457 120.400 -0.479 0.000 2.182 82 K HA 0.604 4.618 4.320 -0.742 -0.139 0.262 82 K C -1.380 174.697 176.600 -0.873 0.000 0.957 82 K CA -0.856 55.032 56.287 -0.664 0.000 0.842 82 K CB 2.535 34.715 32.500 -0.532 0.000 1.099 82 K HN 0.213 8.165 8.250 -0.498 0.000 0.438 83 F N 2.535 122.320 119.950 -0.276 0.000 2.629 83 F HA 0.317 4.851 4.527 -0.132 -0.086 0.316 83 F C -1.142 174.574 175.800 -0.140 0.000 1.081 83 F CA -1.149 56.756 58.000 -0.158 0.000 0.954 83 F CB 4.400 43.332 39.000 -0.113 0.000 1.337 83 F HN 0.826 8.991 8.300 -0.225 0.000 0.474 84 E N -1.271 118.987 120.200 0.098 0.000 2.222 84 E HA 0.404 4.776 4.350 0.036 0.000 0.267 84 E C -0.772 175.852 176.600 0.039 0.000 0.963 84 E CA -1.759 54.665 56.400 0.039 0.000 0.837 84 E CB 2.775 32.477 29.700 0.004 0.000 1.183 84 E HN 0.672 9.113 8.360 0.135 0.000 0.403 85 V N 2.105 122.028 119.914 0.016 0.000 2.334 85 V HA 0.083 4.283 4.120 -0.092 -0.136 0.267 85 V C -0.648 175.403 176.094 -0.071 0.000 1.040 85 V CA -0.062 62.208 62.300 -0.050 0.000 0.866 85 V CB -0.517 31.281 31.823 -0.041 0.000 1.019 85 V HN 0.684 8.898 8.190 0.041 0.000 0.468 86 E N 8.033 128.160 120.200 -0.121 0.000 2.051 86 E HA -0.279 4.026 4.350 -0.075 0.000 0.189 86 E C -1.129 175.396 176.600 -0.124 0.000 0.979 86 E CA 2.575 58.904 56.400 -0.118 0.000 0.803 86 E CB 1.301 30.906 29.700 -0.159 0.000 0.761 86 E HN 0.672 8.845 8.360 -0.159 0.092 0.451 87 N N -3.231 115.361 118.700 -0.181 0.000 2.249 87 N HA 0.246 4.938 4.740 -0.079 0.000 0.296 87 N C -2.287 173.140 175.510 -0.138 0.000 1.051 87 N CA -0.868 52.109 53.050 -0.121 0.000 0.815 87 N CB 3.105 41.553 38.487 -0.066 0.000 1.487 87 N HN -0.527 7.700 8.380 -0.255 0.000 0.475 88 L N 4.201 125.350 121.223 -0.124 0.000 2.345 88 L HA 0.563 4.874 4.340 -0.278 -0.138 0.274 88 L C -1.177 175.611 176.870 -0.136 0.000 0.999 88 L CA -0.380 54.329 54.840 -0.218 0.000 0.849 88 L CB 1.751 43.645 42.059 -0.275 0.000 1.220 88 L HN 0.394 8.574 8.230 -0.084 0.000 0.422 89 I N 7.587 128.089 120.570 -0.112 0.000 2.355 89 I HA 0.243 4.379 4.170 -0.057 0.000 0.288 89 I C -1.575 174.547 176.117 0.008 0.000 0.999 89 I CA -0.732 60.520 61.300 -0.081 0.000 1.163 89 I CB 0.745 38.611 38.000 -0.223 0.000 1.316 89 I HN 1.061 9.094 8.210 -0.117 0.107 0.454 90 L N 5.604 126.859 121.223 0.054 0.000 2.400 90 L HA 0.384 4.787 4.340 0.104 0.000 0.264 90 L C -0.972 176.053 176.870 0.259 0.000 1.061 90 L CA -1.792 53.117 54.840 0.115 0.000 0.799 90 L CB 2.046 44.139 42.059 0.057 0.000 1.240 90 L HN 0.512 8.761 8.230 0.031 0.000 0.461 91 H N 2.706 121.844 119.070 0.113 0.000 2.604 91 H HA 0.144 4.854 4.556 0.255 0.000 0.306 91 H C -0.971 174.439 175.328 0.135 0.000 1.075 91 H CA -0.759 55.320 56.048 0.052 0.000 1.357 91 H CB 1.558 31.133 29.762 -0.312 0.000 1.426 91 H HN -0.139 8.252 8.280 0.185 0.000 0.470 92 K N 7.626 128.058 120.400 0.053 0.000 2.349 92 K HA -0.007 4.416 4.320 0.173 0.000 0.288 92 K C -1.194 175.543 176.600 0.228 0.000 1.058 92 K CA 0.119 56.487 56.287 0.134 0.000 0.953 92 K CB -0.975 31.582 32.500 0.094 0.000 0.997 92 K HN 0.462 8.647 8.250 -0.108 0.000 0.477 93 D N -3.349 117.204 120.400 0.255 0.000 2.967 93 D HA -0.299 4.425 4.640 0.139 0.000 0.201 93 D C -1.831 174.601 176.300 0.219 0.000 0.953 93 D CA 0.624 54.760 54.000 0.226 0.000 0.980 93 D CB -2.392 38.565 40.800 0.262 0.000 1.039 93 D HN 0.315 8.817 8.370 0.220 0.000 0.456 94 Y N 0.854 121.256 120.300 0.171 0.000 2.497 94 Y HA -0.195 4.612 4.550 0.067 -0.216 0.334 94 Y C -0.847 175.118 175.900 0.109 0.000 1.199 94 Y CA 0.945 59.110 58.100 0.109 0.000 1.425 94 Y CB 0.889 39.410 38.460 0.102 0.000 1.291 94 Y HN -0.566 7.900 8.280 0.377 0.041 0.562 95 S N 6.209 121.421 115.700 -0.815 0.000 2.541 95 S HA 0.321 4.484 4.470 -0.512 0.000 0.271 95 S C -1.879 172.330 174.600 -0.650 0.000 1.133 95 S CA -1.035 56.818 58.200 -0.578 0.000 0.876 95 S CB 3.966 67.046 63.200 -0.200 0.000 1.105 95 S HN 0.316 8.090 8.310 -0.731 0.098 0.470 96 A N 2.044 124.598 122.820 -0.444 0.000 2.435 96 A HA 0.742 4.938 4.320 -0.531 -0.195 0.296 96 A C 0.995 178.405 177.584 -0.290 0.000 1.147 96 A CA -1.296 50.502 52.037 -0.399 0.000 0.775 96 A CB 1.685 20.547 19.000 -0.230 0.000 1.340 96 A HN 0.403 8.360 8.150 -0.320 0.000 0.427 97 L N 0.509 121.492 121.223 -0.401 0.000 2.403 97 L HA -0.462 3.657 4.340 -0.368 0.000 0.237 97 L C 0.706 176.783 176.870 -1.322 0.000 1.138 97 L CA 2.050 56.527 54.840 -0.605 0.000 0.841 97 L CB -0.481 41.270 42.059 -0.513 0.000 0.979 97 L HN 0.453 8.511 8.230 -0.287 0.000 0.435 98 A N -3.033 118.833 122.820 -1.590 0.000 2.304 98 A HA 0.020 2.189 4.320 -3.586 0.000 0.271 98 A C -1.878 174.881 177.584 -1.376 0.000 1.091 98 A CA -0.580 50.225 52.037 -2.053 0.000 0.812 98 A CB 1.854 19.958 19.000 -1.494 0.000 1.056 98 A HN -0.462 7.178 8.150 -1.100 -0.150 0.489 99 H N -0.445 118.020 119.070 -1.009 0.000 2.609 99 H HA 0.717 5.181 4.556 -0.479 -0.195 0.344 99 H C -0.723 174.326 175.328 -0.465 0.000 1.040 99 H CA -1.281 54.481 56.048 -0.476 0.000 1.216 99 H CB 2.470 32.185 29.762 -0.079 0.000 1.529 99 H HN 0.147 7.687 8.280 -1.233 0.000 0.519 100 H N 2.966 121.959 119.070 -0.128 0.000 2.472 100 H HA 0.277 4.856 4.556 0.038 0.000 0.338 100 H C -0.006 175.309 175.328 -0.021 0.000 1.133 100 H CA -0.957 55.060 56.048 -0.052 0.000 1.216 100 H CB 3.087 32.783 29.762 -0.110 0.000 1.497 100 H HN 0.849 8.848 8.280 -0.274 0.117 0.500 101 N N -0.083 118.663 118.700 0.077 0.000 2.714 101 N HA -0.367 4.211 4.740 -0.270 0.000 0.253 101 N C -1.513 173.874 175.510 -0.205 0.000 1.024 101 N CA 1.134 54.045 53.050 -0.231 0.000 0.726 101 N CB -0.780 37.456 38.487 -0.418 0.000 0.908 101 N HN 0.644 9.122 8.380 0.163 0.000 0.542 102 D N -1.080 119.267 120.400 -0.089 0.000 2.563 102 D HA 0.094 4.805 4.640 0.117 0.000 0.222 102 D C -1.979 174.194 176.300 -0.211 0.000 1.145 102 D CA -0.428 53.573 54.000 0.003 0.000 1.001 102 D CB -0.764 40.129 40.800 0.155 0.000 1.049 102 D HN 0.061 8.389 8.370 -0.070 0.000 0.515 103 I N 1.395 121.765 120.570 -0.334 0.000 2.802 103 I HA 0.836 5.073 4.170 -0.194 -0.184 0.298 103 I C -2.942 173.102 176.117 -0.123 0.000 1.176 103 I CA -2.059 59.047 61.300 -0.324 0.000 1.025 103 I CB 4.121 41.697 38.000 -0.706 0.000 1.243 103 I HN -0.501 7.473 8.210 -0.326 0.040 0.424 104 A N 5.755 128.617 122.820 0.069 0.000 2.606 104 A HA 0.846 5.483 4.320 0.355 -0.104 0.293 104 A C -2.546 175.133 177.584 0.159 0.000 1.082 104 A CA -1.271 50.871 52.037 0.174 0.000 0.685 104 A CB 3.964 22.993 19.000 0.049 0.000 1.284 104 A HN 0.594 8.705 8.150 0.055 0.071 0.408 105 L N -0.882 120.401 121.223 0.099 0.000 2.365 105 L HA 0.880 5.464 4.340 0.119 -0.173 0.273 105 L C -1.539 175.357 176.870 0.042 0.000 1.000 105 L CA -1.443 53.455 54.840 0.095 0.000 0.819 105 L CB 3.883 45.965 42.059 0.038 0.000 1.284 105 L HN 0.597 8.876 8.230 0.082 0.000 0.418 106 L N 1.590 122.843 121.223 0.050 0.000 2.381 106 L HA 0.768 5.204 4.340 -0.190 -0.209 0.274 106 L C -1.678 175.065 176.870 -0.212 0.000 0.988 106 L CA -0.883 53.873 54.840 -0.140 0.000 0.824 106 L CB 3.029 44.956 42.059 -0.220 0.000 1.263 106 L HN 0.831 9.143 8.230 0.136 0.000 0.410 107 K N 4.566 124.686 120.400 -0.466 0.000 2.211 107 K HA 0.809 4.594 4.320 -1.220 -0.197 0.275 107 K C -0.928 175.374 176.600 -0.497 0.000 1.024 107 K CA -1.559 54.162 56.287 -0.943 0.000 0.887 107 K CB 2.394 34.186 32.500 -1.180 0.000 1.084 107 K HN 0.837 8.763 8.250 -0.349 0.114 0.463 108 I N 1.309 121.603 120.570 -0.459 0.000 2.577 108 I HA 1.021 5.282 4.170 -0.167 -0.190 0.305 108 I C -1.111 174.924 176.117 -0.137 0.000 0.986 108 I CA -2.437 58.702 61.300 -0.269 0.000 1.189 108 I CB 2.784 40.511 38.000 -0.455 0.000 1.355 108 I HN 0.292 8.160 8.210 -0.569 0.000 0.476 109 R N 2.653 123.198 120.500 0.074 0.000 2.707 109 R HA 0.447 4.850 4.340 0.105 0.000 0.272 109 R C -0.498 175.921 176.300 0.199 0.000 1.011 109 R CA -1.878 54.287 56.100 0.108 0.000 0.893 109 R CB 4.417 34.714 30.300 -0.005 0.000 1.233 109 R HN 0.380 8.726 8.270 0.126 0.000 0.464 110 R N 0.496 121.017 120.500 0.035 0.000 2.211 110 R HA -0.348 4.016 4.340 0.040 0.000 0.329 110 R C -1.066 175.324 176.300 0.150 0.000 0.985 110 R CA 1.541 57.680 56.100 0.065 0.000 1.039 110 R CB -0.570 29.764 30.300 0.057 0.000 0.784 110 R HN 0.252 8.537 8.270 0.024 0.000 0.425 111 c N -1.260 117.414 118.600 0.125 0.000 2.548 111 c HA 0.101 4.733 4.570 0.103 0.000 0.412 111 c C 0.458 174.673 174.090 0.210 0.000 1.588 111 c CA -1.597 54.793 56.329 0.101 0.000 1.861 111 c CB 1.554 44.048 42.510 -0.027 0.000 1.983 111 c HN 0.065 8.344 8.230 0.081 0.000 0.497 112 A N 0.350 123.195 122.820 0.042 0.000 2.507 112 A HA -0.145 4.432 4.320 0.428 0.000 0.235 112 A C -0.759 176.905 177.584 0.133 0.000 1.070 112 A CA 0.908 53.031 52.037 0.144 0.000 0.768 112 A CB 0.608 19.593 19.000 -0.026 0.000 1.011 112 A HN 0.216 8.271 8.150 -0.159 0.000 0.502 113 Q N 0.607 120.499 119.800 0.153 0.000 2.342 113 Q HA 0.396 4.787 4.340 0.085 0.000 0.267 113 Q C -2.483 173.574 176.000 0.094 0.000 1.038 113 Q CA -3.128 52.737 55.803 0.103 0.000 0.832 113 Q CB 1.154 29.947 28.738 0.092 0.000 1.323 113 Q HN -0.202 8.190 8.270 0.203 0.000 0.448 114 P HA 0.134 4.756 4.420 0.082 -0.153 0.280 114 P C -1.230 176.108 177.300 0.064 0.000 1.244 114 P CA -0.563 62.580 63.100 0.073 0.000 0.784 114 P CB 0.889 32.628 31.700 0.065 0.000 0.913 115 S N 4.502 120.239 115.700 0.061 0.000 2.790 115 S HA 0.393 4.889 4.470 0.043 0.000 0.292 115 S C 0.278 174.900 174.600 0.037 0.000 1.197 115 S CA -1.416 56.813 58.200 0.048 0.000 0.851 115 S CB 1.844 65.077 63.200 0.054 0.000 1.217 115 S HN 0.034 8.384 8.310 0.066 0.000 0.526 116 R N -3.156 117.359 120.500 0.026 0.000 2.307 116 R HA 0.019 4.366 4.340 0.011 0.000 0.199 116 R C 0.315 176.613 176.300 -0.004 0.000 1.000 116 R CA 1.693 57.799 56.100 0.010 0.000 1.023 116 R CB -0.313 29.990 30.300 0.005 0.000 0.908 116 R HN 0.474 8.760 8.270 0.027 0.000 0.473 117 T N -3.493 111.068 114.554 0.012 0.000 3.044 117 T HA 0.101 4.433 4.350 -0.030 0.000 0.260 117 T C -0.622 174.091 174.700 0.022 0.000 1.019 117 T CA 0.177 62.280 62.100 0.006 0.000 0.921 117 T CB 1.326 70.213 68.868 0.031 0.000 1.053 117 T HN -0.386 7.815 8.240 0.028 0.056 0.533 118 I N 1.960 122.557 120.570 0.044 0.000 2.468 118 I HA 0.542 4.948 4.170 0.076 -0.190 0.285 118 I C -2.553 173.615 176.117 0.084 0.000 1.039 118 I CA -0.877 60.469 61.300 0.077 0.000 1.074 118 I CB 1.908 39.975 38.000 0.112 0.000 1.228 118 I HN -0.688 7.432 8.210 0.043 0.115 0.436 119 Q N 7.531 127.400 119.800 0.114 0.000 2.462 119 Q HA 0.413 4.842 4.340 0.149 0.000 0.285 119 Q C -2.350 173.824 176.000 0.291 0.000 1.035 119 Q CA -1.695 54.220 55.803 0.186 0.000 0.799 119 Q CB 4.829 33.696 28.738 0.215 0.000 1.452 119 Q HN 0.505 8.733 8.270 0.109 0.107 0.404 120 T N -0.536 114.171 114.554 0.256 0.000 2.902 120 T HA 0.453 5.081 4.350 0.243 -0.132 0.280 120 T C -0.766 174.075 174.700 0.234 0.000 0.992 120 T CA -2.025 60.210 62.100 0.225 0.000 1.015 120 T CB 1.349 70.289 68.868 0.120 0.000 1.044 120 T HN 0.055 8.418 8.240 0.204 0.000 0.520 121 I N -0.286 120.316 120.570 0.055 0.000 2.822 121 I HA 0.295 4.188 4.170 -0.462 0.000 0.312 121 I C -1.417 174.588 176.117 -0.186 0.000 1.011 121 I CA -2.170 58.938 61.300 -0.321 0.000 1.105 121 I CB 3.628 41.235 38.000 -0.655 0.000 1.291 121 I HN 0.049 8.302 8.210 0.073 0.000 0.474 122 C N 5.549 124.713 119.300 -0.227 0.000 2.398 122 C HA 0.245 4.659 4.460 -0.078 0.000 0.364 122 C C -0.942 173.981 174.990 -0.111 0.000 1.219 122 C CA -0.222 58.722 59.018 -0.124 0.000 2.312 122 C CB 0.792 28.467 27.740 -0.108 0.000 2.428 122 C HN -0.069 7.957 8.230 -0.339 0.000 0.564 123 L N 1.986 123.170 121.223 -0.065 0.000 2.357 123 L HA 0.310 4.622 4.340 -0.047 0.000 0.273 123 L C -0.648 176.200 176.870 -0.038 0.000 1.080 123 L CA -2.423 52.391 54.840 -0.044 0.000 0.803 123 L CB -0.101 41.943 42.059 -0.025 0.000 1.174 123 L HN 0.274 8.473 8.230 -0.052 0.000 0.443 124 P HA 0.076 4.482 4.420 -0.024 0.000 0.275 124 P C -1.083 176.208 177.300 -0.015 0.000 1.266 124 P CA -0.831 62.258 63.100 -0.018 0.000 0.793 124 P CB 0.730 32.428 31.700 -0.003 0.000 1.074 125 S N -1.694 114.002 115.700 -0.006 0.000 2.672 125 S HA 0.115 4.579 4.470 -0.011 0.000 0.276 125 S C 0.682 175.275 174.600 -0.012 0.000 1.207 125 S CA -1.315 56.883 58.200 -0.004 0.000 1.002 125 S CB 1.396 64.602 63.200 0.010 0.000 0.998 125 S HN 0.122 8.433 8.310 0.001 0.000 0.542 126 M N 1.861 121.450 119.600 -0.018 0.000 2.256 126 M HA -0.479 3.851 4.480 -0.251 0.000 0.392 126 M C 0.103 176.418 176.300 0.025 0.000 1.406 126 M CA 1.660 56.924 55.300 -0.061 0.000 0.861 126 M CB -1.587 31.072 32.600 0.099 0.000 1.977 126 M HN 0.432 8.721 8.290 -0.003 0.000 0.492 127 Y N -2.567 117.718 120.300 -0.025 0.000 4.317 127 Y HA -0.515 4.059 4.550 0.040 0.000 0.212 127 Y C -0.813 175.138 175.900 0.086 0.000 1.080 127 Y CA 1.631 59.713 58.100 -0.030 0.000 1.735 127 Y CB -3.122 35.213 38.460 -0.209 0.000 1.567 127 Y HN 0.350 8.063 8.280 -0.944 0.000 0.619 128 N N -0.241 118.539 118.700 0.132 0.000 2.426 128 N HA 0.029 4.841 4.740 0.121 0.000 0.275 128 N C -1.378 174.188 175.510 0.094 0.000 1.019 128 N CA -0.155 52.958 53.050 0.105 0.000 0.941 128 N CB 1.384 39.906 38.487 0.060 0.000 1.123 128 N HN -0.434 7.823 8.380 0.065 0.163 0.486 129 D N 4.649 125.106 120.400 0.094 0.000 2.552 129 D HA 0.355 5.023 4.640 0.046 0.000 0.239 129 D C -2.483 173.840 176.300 0.037 0.000 1.139 129 D CA -1.801 52.240 54.000 0.068 0.000 0.914 129 D CB 2.430 43.289 40.800 0.097 0.000 1.461 129 D HN -0.156 8.274 8.370 0.099 0.000 0.462 130 P HA 0.090 4.498 4.420 -0.021 0.000 0.276 130 P C -1.296 175.998 177.300 -0.011 0.000 1.252 130 P CA -0.187 62.903 63.100 -0.017 0.000 0.802 130 P CB 1.023 32.699 31.700 -0.040 0.000 1.035 131 Q N -0.986 118.776 119.800 -0.064 0.000 2.368 131 Q HA 0.113 4.452 4.340 -0.003 0.000 0.237 131 Q C 0.957 176.863 176.000 -0.157 0.000 0.987 131 Q CA -0.795 54.936 55.803 -0.121 0.000 0.896 131 Q CB 0.968 29.548 28.738 -0.264 0.000 1.241 131 Q HN 0.304 8.524 8.270 -0.084 0.000 0.485 132 F N -1.940 118.007 119.950 -0.006 0.000 2.545 132 F HA -0.499 4.007 4.527 -0.035 0.000 0.348 132 F C 0.599 176.381 175.800 -0.031 0.000 1.163 132 F CA 0.688 58.674 58.000 -0.023 0.000 1.331 132 F CB -0.065 38.925 39.000 -0.017 0.000 1.138 132 F HN -0.047 8.299 8.300 0.077 0.000 0.602 133 G N 1.967 110.784 108.800 0.029 0.000 2.279 133 G HA2 -0.390 3.581 3.960 0.018 0.000 0.223 133 G HA3 -0.390 3.493 3.960 -0.129 0.000 0.223 133 G C -0.712 174.141 174.900 -0.080 0.000 1.015 133 G CA 0.009 45.081 45.100 -0.046 0.000 0.621 133 G HN 0.930 9.161 8.290 0.101 0.119 0.506 134 T N 4.510 119.006 114.554 -0.097 0.000 2.946 134 T HA -0.234 4.063 4.350 -0.088 0.000 0.311 134 T C -0.917 173.738 174.700 -0.074 0.000 1.063 134 T CA 2.253 64.302 62.100 -0.086 0.000 1.139 134 T CB 0.568 69.386 68.868 -0.083 0.000 0.994 134 T HN -0.606 7.475 8.240 -0.115 0.090 0.547 135 S N 4.318 119.976 115.700 -0.069 0.000 2.480 135 S HA 0.710 5.323 4.470 -0.077 -0.190 0.286 135 S C -0.276 174.282 174.600 -0.070 0.000 1.180 135 S CA 0.006 58.164 58.200 -0.069 0.000 1.075 135 S CB 1.386 64.551 63.200 -0.058 0.000 0.996 135 S HN 0.024 8.294 8.310 -0.066 0.000 0.487 136 c N 3.863 122.414 118.600 -0.083 0.000 3.044 136 c HA 0.613 5.212 4.570 -0.065 -0.068 0.315 136 c C -1.583 172.466 174.090 -0.069 0.000 1.320 136 c CA -1.725 54.553 56.329 -0.085 0.000 1.582 136 c CB 4.595 47.025 42.510 -0.132 0.000 2.039 136 c HN 1.118 9.293 8.230 -0.092 0.000 0.466 137 E N -0.936 119.240 120.200 -0.041 0.000 2.244 137 E HA 1.079 5.567 4.350 -0.033 -0.158 0.266 137 E C -1.121 175.481 176.600 0.003 0.000 0.914 137 E CA -2.358 54.033 56.400 -0.016 0.000 0.794 137 E CB 3.023 32.733 29.700 0.016 0.000 1.210 137 E HN 0.754 9.094 8.360 -0.034 0.000 0.414 138 I N -4.464 116.111 120.570 0.008 0.000 2.785 138 I HA 1.080 5.521 4.170 0.086 -0.220 0.302 138 I C -1.202 174.916 176.117 0.001 0.000 1.069 138 I CA -2.440 58.890 61.300 0.050 0.000 1.045 138 I CB 3.820 41.877 38.000 0.094 0.000 1.236 138 I HN 0.301 8.504 8.210 -0.011 0.000 0.429 139 T N -2.200 112.350 114.554 -0.007 0.000 2.883 139 T HA 0.780 5.153 4.350 -0.220 -0.155 0.301 139 T C -0.872 173.661 174.700 -0.279 0.000 1.158 139 T CA -2.292 59.686 62.100 -0.203 0.000 1.007 139 T CB 3.506 72.209 68.868 -0.276 0.000 1.186 139 T HN -0.190 8.098 8.240 0.080 0.000 0.499 140 G N -0.188 108.293 108.800 -0.532 0.000 2.320 140 G HA2 0.163 3.745 3.960 -0.630 0.000 0.297 140 G HA3 0.163 4.203 3.960 -0.107 -0.145 0.297 140 G C -2.433 172.158 174.900 -0.515 0.000 1.344 140 G CA 0.728 45.563 45.100 -0.441 0.000 0.851 140 G HN -0.019 7.913 8.290 -0.598 0.000 0.567 141 F N 0.064 119.898 119.950 -0.195 0.000 2.684 141 F HA 0.343 4.743 4.527 -0.211 0.000 0.298 141 F C 0.596 176.152 175.800 -0.406 0.000 1.120 141 F CA -1.377 56.438 58.000 -0.309 0.000 1.332 141 F CB 0.381 39.041 39.000 -0.567 0.000 0.986 141 F HN 0.498 8.814 8.300 0.027 0.000 0.524 142 G N 0.060 108.759 108.800 -0.167 0.000 2.653 142 G HA2 0.069 3.642 3.960 -0.645 0.000 0.265 142 G HA3 0.069 4.227 3.960 -0.116 -0.267 0.265 142 G C -1.035 173.856 174.900 -0.016 0.000 1.237 142 G CA -0.533 44.430 45.100 -0.228 0.000 0.946 142 G HN -0.451 7.936 8.290 -0.109 -0.162 0.522 143 K N -0.949 119.528 120.400 0.128 0.000 2.494 143 K HA -0.300 4.162 4.320 0.237 0.000 0.273 143 K C -0.347 176.304 176.600 0.084 0.000 0.970 143 K CA 1.625 58.019 56.287 0.178 0.000 0.963 143 K CB 0.361 32.975 32.500 0.191 0.000 0.913 143 K HN -0.042 8.297 8.250 0.148 0.000 0.502 144 E N -1.677 118.569 120.200 0.076 0.000 2.431 144 E HA 0.154 4.788 4.350 0.003 -0.283 0.200 144 E C -0.480 176.140 176.600 0.034 0.000 0.995 144 E CA 0.767 57.187 56.400 0.032 0.000 0.915 144 E CB 1.617 31.337 29.700 0.034 0.000 0.930 144 E HN -0.103 8.455 8.360 0.097 -0.140 0.496 145 A N -1.715 121.137 122.820 0.053 0.000 2.520 145 A HA 0.368 4.714 4.320 0.044 0.000 0.298 145 A C 0.146 177.771 177.584 0.069 0.000 1.051 145 A CA -0.813 51.255 52.037 0.051 0.000 0.690 145 A CB 1.740 20.768 19.000 0.047 0.000 1.281 145 A HN -0.702 7.589 8.150 0.069 -0.099 0.402 146 S N 2.390 118.129 115.700 0.066 0.000 2.400 146 S HA -0.307 4.216 4.470 0.088 0.000 0.232 146 S C 1.566 176.217 174.600 0.085 0.000 1.025 146 S CA 3.412 61.658 58.200 0.077 0.000 0.993 146 S CB -0.110 63.128 63.200 0.063 0.000 0.808 146 S HN 0.643 8.987 8.310 0.056 0.000 0.478 147 T N -3.624 110.978 114.554 0.079 0.000 3.118 147 T HA -0.069 4.337 4.350 0.093 0.000 0.260 147 T C 0.399 175.178 174.700 0.130 0.000 1.139 147 T CA 0.261 62.417 62.100 0.094 0.000 1.085 147 T CB -0.260 68.656 68.868 0.079 0.000 0.934 147 T HN -0.368 7.895 8.240 0.069 0.018 0.518 148 D N 2.922 123.385 120.400 0.105 0.000 2.368 148 D HA -0.051 4.633 4.640 0.074 0.000 0.240 148 D C -0.332 176.042 176.300 0.124 0.000 1.169 148 D CA 0.138 54.182 54.000 0.073 0.000 0.906 148 D CB 1.030 41.840 40.800 0.015 0.000 1.187 148 D HN -0.311 7.940 8.370 0.090 0.173 0.435 149 Y N -3.848 116.462 120.300 0.017 0.000 2.527 149 Y HA 0.195 4.735 4.550 -0.018 0.000 0.247 149 Y C -1.673 174.180 175.900 -0.079 0.000 1.138 149 Y CA -0.804 57.283 58.100 -0.022 0.000 1.228 149 Y CB 0.439 38.888 38.460 -0.019 0.000 1.252 149 Y HN 0.024 8.056 8.280 -0.413 0.000 0.531 150 L N -0.946 120.074 121.223 -0.338 0.000 2.333 150 L HA 0.217 4.381 4.340 -0.292 0.000 0.263 150 L C -0.822 176.001 176.870 -0.079 0.000 1.014 150 L CA -1.177 53.492 54.840 -0.285 0.000 0.820 150 L CB 2.873 44.759 42.059 -0.288 0.000 1.352 150 L HN -0.862 7.100 8.230 -0.348 0.060 0.421 151 Y N -0.411 119.875 120.300 -0.024 0.000 2.453 151 Y HA 0.371 4.941 4.550 0.033 0.000 0.326 151 Y C -1.554 174.353 175.900 0.012 0.000 1.186 151 Y CA -3.729 54.379 58.100 0.014 0.000 1.200 151 Y CB -0.090 38.378 38.460 0.013 0.000 1.247 151 Y HN 0.066 8.297 8.280 -0.082 0.000 0.482 152 P HA 0.020 4.528 4.420 0.146 0.000 0.272 152 P C -1.403 176.003 177.300 0.176 0.000 1.230 152 P CA -0.654 62.569 63.100 0.205 0.000 0.788 152 P CB 1.326 33.199 31.700 0.288 0.000 0.949 153 E N -1.960 118.304 120.200 0.107 0.000 2.276 153 E HA -0.055 4.273 4.350 -0.036 0.000 0.193 153 E C -0.075 176.614 176.600 0.149 0.000 0.983 153 E CA 1.454 57.876 56.400 0.037 0.000 0.861 153 E CB 0.570 30.254 29.700 -0.027 0.000 0.817 153 E HN 0.402 8.812 8.360 0.083 0.000 0.485 154 Q N -0.855 119.050 119.800 0.176 0.000 2.245 154 Q HA 0.225 4.816 4.340 0.209 -0.126 0.256 154 Q C -0.133 176.040 176.000 0.289 0.000 0.942 154 Q CA -1.048 54.873 55.803 0.197 0.000 0.896 154 Q CB 1.411 30.101 28.738 -0.081 0.000 1.272 154 Q HN -0.502 7.848 8.270 0.133 0.000 0.442 155 L N 5.932 127.200 121.223 0.075 0.000 2.461 155 L HA 0.015 3.773 4.340 -0.970 0.000 0.272 155 L C -1.124 175.627 176.870 -0.197 0.000 1.197 155 L CA 0.690 55.250 54.840 -0.467 0.000 0.836 155 L CB 1.046 42.750 42.059 -0.592 0.000 1.105 155 L HN 0.013 8.317 8.230 0.123 0.000 0.477 156 K N 3.348 123.549 120.400 -0.332 0.000 2.400 156 K HA 0.836 5.191 4.320 -0.192 -0.150 0.246 156 K C -1.665 174.767 176.600 -0.281 0.000 0.995 156 K CA -1.669 54.465 56.287 -0.254 0.000 0.840 156 K CB 4.095 36.430 32.500 -0.274 0.000 1.293 156 K HN -0.072 7.860 8.250 -0.529 0.000 0.445 157 M N -0.310 119.161 119.600 -0.215 0.000 2.622 157 M HA 0.920 5.492 4.480 -0.159 -0.188 0.276 157 M C -2.329 173.895 176.300 -0.127 0.000 1.265 157 M CA -0.669 54.535 55.300 -0.160 0.000 0.850 157 M CB 4.919 37.438 32.600 -0.134 0.000 1.720 157 M HN 0.484 8.645 8.290 -0.216 0.000 0.465 158 T N 0.665 115.166 114.554 -0.087 0.000 2.739 158 T HA 0.473 4.976 4.350 -0.081 -0.202 0.303 158 T C -2.278 172.391 174.700 -0.052 0.000 1.389 158 T CA -1.125 60.931 62.100 -0.074 0.000 1.001 158 T CB 2.788 71.613 68.868 -0.071 0.000 1.436 158 T HN 0.144 8.343 8.240 -0.070 0.000 0.500 159 V N 3.271 123.153 119.914 -0.053 0.000 2.495 159 V HA 0.766 5.037 4.120 -0.050 -0.181 0.298 159 V C -1.436 174.621 176.094 -0.062 0.000 1.031 159 V CA -0.758 61.510 62.300 -0.053 0.000 0.871 159 V CB 2.287 34.079 31.823 -0.051 0.000 0.988 159 V HN 0.365 8.521 8.190 -0.058 0.000 0.432 160 V N 6.515 126.386 119.914 -0.072 0.000 3.102 160 V HA 0.327 4.393 4.120 -0.089 0.000 0.312 160 V C -2.367 173.668 176.094 -0.100 0.000 1.135 160 V CA -2.261 59.989 62.300 -0.084 0.000 1.022 160 V CB 5.554 37.341 31.823 -0.060 0.000 1.056 160 V HN 1.043 9.188 8.190 -0.075 0.000 0.436 161 K N 2.626 122.963 120.400 -0.105 0.000 2.207 161 K HA 0.716 5.181 4.320 -0.086 -0.197 0.255 161 K C -0.670 175.884 176.600 -0.076 0.000 0.941 161 K CA -2.197 54.037 56.287 -0.088 0.000 0.825 161 K CB 3.138 35.590 32.500 -0.080 0.000 1.119 161 K HN 0.381 8.560 8.250 -0.118 0.000 0.430 162 L N 2.356 123.543 121.223 -0.060 0.000 2.453 162 L HA 0.082 4.518 4.340 -0.070 -0.137 0.272 162 L C 0.265 177.160 176.870 0.042 0.000 1.182 162 L CA 0.609 55.430 54.840 -0.032 0.000 0.858 162 L CB -0.087 41.966 42.059 -0.011 0.000 1.120 162 L HN 0.373 8.565 8.230 -0.063 0.000 0.474 163 I N -2.650 117.937 120.570 0.027 0.000 3.023 163 I HA 0.459 4.693 4.170 0.107 0.000 0.312 163 I C -1.290 174.821 176.117 -0.010 0.000 1.056 163 I CA -1.962 59.361 61.300 0.038 0.000 1.033 163 I CB 2.888 40.895 38.000 0.011 0.000 1.233 163 I HN 0.423 8.627 8.210 -0.010 0.000 0.462 164 S N 0.269 115.888 115.700 -0.134 0.000 2.632 164 S HA 0.115 4.553 4.470 -0.052 0.000 0.267 164 S C 0.906 175.410 174.600 -0.161 0.000 1.276 164 S CA -1.030 57.054 58.200 -0.194 0.000 0.998 164 S CB 1.598 64.480 63.200 -0.530 0.000 0.953 164 S HN 0.393 8.586 8.310 -0.194 0.000 0.547 165 H N 3.225 122.246 119.070 -0.082 0.000 2.395 165 H HA -0.155 4.393 4.556 -0.013 0.000 0.299 165 H C 2.268 177.542 175.328 -0.090 0.000 1.070 165 H CA 4.767 60.789 56.048 -0.043 0.000 1.356 165 H CB -0.152 29.606 29.762 -0.006 0.000 1.401 165 H HN 0.745 9.111 8.280 0.144 0.000 0.524 166 R N -0.081 120.403 120.500 -0.027 0.000 2.083 166 R HA -0.292 4.020 4.340 -0.045 0.000 0.237 166 R C 2.244 178.433 176.300 -0.185 0.000 1.137 166 R CA 2.945 58.991 56.100 -0.090 0.000 0.951 166 R CB -0.783 29.445 30.300 -0.119 0.000 0.851 166 R HN 0.319 8.561 8.270 -0.030 0.010 0.434 167 E N -1.145 118.901 120.200 -0.256 0.000 2.072 167 E HA -0.279 3.806 4.350 -0.442 0.000 0.191 167 E C 2.065 178.281 176.600 -0.640 0.000 0.985 167 E CA 2.738 58.882 56.400 -0.427 0.000 0.801 167 E CB -0.021 29.483 29.700 -0.327 0.000 0.750 167 E HN -0.608 7.609 8.360 -0.238 0.000 0.452 168 c N -0.968 117.437 118.600 -0.325 0.000 2.435 168 c HA -0.276 4.237 4.570 -0.095 0.000 0.279 168 c C 0.112 174.166 174.090 -0.060 0.000 1.321 168 c CA 1.851 58.094 56.329 -0.143 0.000 1.752 168 c CB -0.871 41.636 42.510 -0.005 0.000 1.959 168 c HN -0.065 7.965 8.230 -0.222 0.067 0.500 169 Q N -0.313 119.454 119.800 -0.054 0.000 2.678 169 Q HA 0.160 4.757 4.340 0.109 -0.191 0.222 169 Q C 0.743 176.724 176.000 -0.033 0.000 1.281 169 Q CA -0.645 55.175 55.803 0.028 0.000 0.994 169 Q CB -1.762 27.014 28.738 0.064 0.000 1.452 169 Q HN 0.082 8.203 8.270 -0.079 0.102 0.570 170 H N 0.159 119.288 119.070 0.098 0.000 2.692 170 H HA -0.441 4.134 4.556 0.032 0.000 0.339 170 H C -0.557 174.823 175.328 0.086 0.000 0.899 170 H CA 1.895 57.991 56.048 0.079 0.000 1.179 170 H CB -1.232 28.569 29.762 0.064 0.000 1.433 170 H HN 0.395 8.932 8.280 0.428 0.000 0.360 171 Y N -1.493 118.562 120.300 -0.407 0.000 2.844 171 Y HA 0.451 4.877 4.550 -0.574 -0.221 0.130 171 Y C 0.552 176.222 175.900 -0.385 0.000 0.874 171 Y CA -1.009 56.780 58.100 -0.518 0.000 1.804 171 Y CB 1.708 39.883 38.460 -0.475 0.000 1.191 171 Y HN -0.506 7.767 8.280 -0.012 0.000 0.336 172 Y N -4.625 115.787 120.300 0.185 0.000 2.588 172 Y HA 0.090 4.731 4.550 0.152 0.000 0.247 172 Y C -0.025 175.958 175.900 0.138 0.000 1.157 172 Y CA -0.947 57.252 58.100 0.166 0.000 1.215 172 Y CB 1.015 39.611 38.460 0.227 0.000 1.245 172 Y HN -0.118 8.269 8.280 0.177 0.000 0.534 173 G N 0.220 109.149 108.800 0.215 0.000 2.594 173 G HA2 -0.518 3.675 3.960 0.107 0.000 0.297 173 G HA3 -0.518 3.526 3.960 0.140 0.000 0.297 173 G C 0.457 175.456 174.900 0.165 0.000 1.273 173 G CA 1.361 46.552 45.100 0.151 0.000 0.974 173 G HN -0.709 7.677 8.290 0.160 0.000 0.552 174 S N 1.834 117.614 115.700 0.133 0.000 2.607 174 S HA -0.113 4.437 4.470 0.132 0.000 0.224 174 S C 0.633 175.328 174.600 0.159 0.000 0.969 174 S CA 1.325 59.602 58.200 0.128 0.000 0.927 174 S CB -0.668 62.582 63.200 0.084 0.000 0.772 174 S HN 0.227 8.604 8.310 0.111 0.000 0.533 175 E N -0.432 119.881 120.200 0.187 0.000 2.153 175 E HA -0.244 4.179 4.350 0.121 0.000 0.194 175 E C -0.311 176.449 176.600 0.266 0.000 0.988 175 E CA 2.160 58.664 56.400 0.174 0.000 0.811 175 E CB 0.319 30.114 29.700 0.159 0.000 0.746 175 E HN -0.540 7.861 8.360 0.205 0.082 0.466 176 V N -0.680 119.419 119.914 0.308 0.000 2.498 176 V HA -0.053 4.282 4.120 0.358 0.000 0.279 176 V C -0.483 175.776 176.094 0.275 0.000 1.048 176 V CA 0.523 63.010 62.300 0.311 0.000 0.967 176 V CB 0.255 32.245 31.823 0.277 0.000 0.988 176 V HN -0.894 7.450 8.190 0.297 0.023 0.473 177 T N 3.126 117.848 114.554 0.280 0.000 2.870 177 T HA 0.319 4.779 4.350 0.183 0.000 0.277 177 T C 1.031 175.858 174.700 0.213 0.000 1.000 177 T CA -1.814 60.421 62.100 0.225 0.000 0.982 177 T CB 1.881 70.886 68.868 0.229 0.000 1.249 177 T HN -0.332 8.083 8.240 0.291 0.000 0.589 178 T N -5.408 109.192 114.554 0.076 0.000 3.055 178 T HA -0.113 4.016 4.350 -0.369 0.000 0.265 178 T C 0.963 175.668 174.700 0.008 0.000 1.111 178 T CA 2.083 64.140 62.100 -0.072 0.000 1.118 178 T CB -0.248 68.597 68.868 -0.038 0.000 0.909 178 T HN 0.171 8.455 8.240 0.074 0.000 0.501 179 K N 0.882 121.349 120.400 0.111 0.000 2.437 179 K HA 0.112 4.435 4.320 0.004 0.000 0.198 179 K C -1.451 175.276 176.600 0.211 0.000 1.024 179 K CA -0.089 56.276 56.287 0.129 0.000 1.148 179 K CB -0.063 32.537 32.500 0.168 0.000 0.860 179 K HN -0.607 7.679 8.250 0.148 0.053 0.515 180 M N -2.273 117.457 119.600 0.218 0.000 2.727 180 M HA 0.713 5.454 4.480 0.186 -0.149 0.300 180 M C -1.673 174.739 176.300 0.188 0.000 1.246 180 M CA -1.054 54.368 55.300 0.203 0.000 0.835 180 M CB 5.236 37.955 32.600 0.198 0.000 1.755 180 M HN -0.663 7.686 8.290 0.250 0.091 0.473 181 L N -2.752 118.525 121.223 0.090 0.000 2.393 181 L HA 0.479 4.723 4.340 -0.160 0.000 0.260 181 L C -2.248 174.628 176.870 0.010 0.000 1.002 181 L CA -1.373 53.461 54.840 -0.009 0.000 0.818 181 L CB 4.920 46.995 42.059 0.026 0.000 1.369 181 L HN 0.505 8.802 8.230 0.111 0.000 0.412 182 c N -0.142 118.419 118.600 -0.065 0.000 2.507 182 c HA 1.010 5.851 4.570 0.116 -0.201 0.319 182 c C -1.361 172.751 174.090 0.035 0.000 1.208 182 c CA -1.222 55.126 56.329 0.031 0.000 1.619 182 c CB 2.648 45.153 42.510 -0.009 0.000 2.230 182 c HN 0.822 8.953 8.230 -0.165 0.000 0.492 183 A N 2.640 125.530 122.820 0.117 0.000 2.486 183 A HA 1.094 5.564 4.320 -0.032 -0.169 0.300 183 A C -2.628 174.991 177.584 0.058 0.000 1.048 183 A CA -1.122 50.924 52.037 0.015 0.000 0.696 183 A CB 3.554 22.454 19.000 -0.166 0.000 1.278 183 A HN 0.543 8.836 8.150 0.237 0.000 0.405 184 A N 1.112 123.903 122.820 -0.048 0.000 4.431 184 A HA 0.476 4.780 4.320 -0.026 0.000 0.247 184 A C -0.376 177.057 177.584 -0.253 0.000 0.974 184 A CA -0.380 51.578 52.037 -0.132 0.000 0.633 184 A CB 2.011 20.846 19.000 -0.276 0.000 1.698 184 A HN 0.641 8.740 8.150 -0.084 0.000 0.843 185 Q N -0.627 118.965 119.800 -0.348 0.000 2.136 185 Q HA -0.453 3.849 4.340 -0.063 0.000 0.270 185 Q C -0.846 175.137 176.000 -0.029 0.000 0.963 185 Q CA 0.896 56.612 55.803 -0.145 0.000 1.003 185 Q CB -1.455 27.259 28.738 -0.040 0.000 1.309 185 Q HN 0.527 8.622 8.270 -0.292 0.000 0.589 186 W N -7.982 113.308 121.300 -0.017 0.000 6.719 186 W HA -0.280 4.363 4.660 -0.028 0.000 0.406 186 W C -0.652 175.853 176.519 -0.022 0.000 1.551 186 W CA 0.087 57.416 57.345 -0.028 0.000 1.103 186 W CB -2.662 26.772 29.460 -0.044 0.000 2.735 186 W HN 0.035 7.684 8.180 -0.885 0.000 1.586 187 K N -3.066 117.376 120.400 0.070 0.000 2.329 187 K HA 0.217 4.579 4.320 0.071 0.000 0.198 187 K C 0.274 176.888 176.600 0.024 0.000 1.085 187 K CA 0.046 56.361 56.287 0.045 0.000 0.961 187 K CB 2.023 34.527 32.500 0.008 0.000 0.971 187 K HN -0.223 8.284 8.250 -0.014 -0.266 0.502 188 T N -2.057 112.499 114.554 0.003 0.000 2.924 188 T HA 0.366 4.860 4.350 -0.003 -0.146 0.291 188 T C -2.309 172.401 174.700 0.016 0.000 1.045 188 T CA -1.389 60.707 62.100 -0.006 0.000 1.015 188 T CB 2.483 71.329 68.868 -0.036 0.000 1.103 188 T HN -0.654 7.576 8.240 -0.015 0.000 0.496 189 D N 2.504 122.918 120.400 0.023 0.000 2.804 189 D HA 0.157 4.835 4.640 0.063 0.000 0.309 189 D C -2.690 173.637 176.300 0.045 0.000 1.311 189 D CA -0.680 53.352 54.000 0.054 0.000 0.765 189 D CB 2.639 43.488 40.800 0.081 0.000 1.293 189 D HN -0.345 8.028 8.370 0.006 0.000 0.434 190 A N -1.778 121.079 122.820 0.063 0.000 2.257 190 A HA 0.297 4.726 4.320 0.031 -0.091 0.289 190 A C -2.045 175.559 177.584 0.033 0.000 1.095 190 A CA -1.101 50.961 52.037 0.042 0.000 0.836 190 A CB 2.116 21.138 19.000 0.035 0.000 1.111 190 A HN 0.293 8.493 8.150 0.083 0.000 0.497 191 c N -3.281 115.340 118.600 0.034 0.000 3.316 191 c HA 0.224 4.829 4.570 0.058 0.000 0.360 191 c C -1.494 172.641 174.090 0.074 0.000 1.560 191 c CA -0.754 55.609 56.329 0.057 0.000 1.229 191 c CB 3.294 45.843 42.510 0.065 0.000 1.823 191 c HN 0.124 8.642 8.230 0.028 -0.271 0.440 192 Q N 1.878 121.746 119.800 0.113 0.000 2.283 192 Q HA -0.298 4.129 4.340 0.145 0.000 0.301 192 Q C 0.739 176.831 176.000 0.155 0.000 1.063 192 Q CA 2.235 58.133 55.803 0.159 0.000 0.952 192 Q CB 0.589 29.443 28.738 0.195 0.000 1.166 192 Q HN 0.590 8.929 8.270 0.114 0.000 0.381 193 G N 6.323 115.185 108.800 0.103 0.000 2.238 193 G HA2 -0.399 3.539 3.960 -0.038 0.000 0.217 193 G HA3 -0.399 3.185 3.960 -0.627 0.000 0.217 193 G C 0.239 175.112 174.900 -0.046 0.000 0.996 193 G CA 0.726 45.732 45.100 -0.156 0.000 0.632 193 G HN 0.827 9.199 8.290 0.136 0.000 0.503 194 D N 0.667 121.076 120.400 0.015 0.000 2.350 194 D HA 0.080 4.784 4.640 0.106 0.000 0.213 194 D C 0.126 176.472 176.300 0.077 0.000 1.031 194 D CA 0.844 54.882 54.000 0.064 0.000 0.861 194 D CB 0.511 41.336 40.800 0.041 0.000 0.926 194 D HN 0.132 8.429 8.370 0.027 0.089 0.520 195 S N -0.959 114.769 115.700 0.046 0.000 2.561 195 S HA -0.529 4.103 4.470 0.041 -0.138 0.294 195 S C 1.053 175.620 174.600 -0.056 0.000 1.294 195 S CA 2.732 60.940 58.200 0.013 0.000 1.055 195 S CB 0.221 63.424 63.200 0.004 0.000 0.819 195 S HN -0.343 7.948 8.310 0.054 0.051 0.503 196 G N 4.118 112.888 108.800 -0.051 0.000 2.253 196 G HA2 -0.467 3.516 3.960 -0.060 0.000 0.251 196 G HA3 -0.467 3.531 3.960 -0.126 -0.113 0.251 196 G C -0.331 174.588 174.900 0.031 0.000 0.998 196 G CA 0.286 45.351 45.100 -0.058 0.000 0.621 196 G HN 0.777 9.056 8.290 -0.018 0.000 0.524 197 G N 0.554 109.422 108.800 0.113 0.000 2.563 197 G HA2 0.442 4.503 3.960 0.170 0.000 0.283 197 G HA3 0.442 4.622 3.960 0.368 0.000 0.283 197 G C -2.792 172.243 174.900 0.224 0.000 1.309 197 G CA -2.047 43.188 45.100 0.226 0.000 1.022 197 G HN -0.535 7.735 8.290 0.111 0.087 0.501 198 P HA 0.481 5.135 4.420 0.157 -0.140 0.284 198 P C -1.952 175.446 177.300 0.164 0.000 1.258 198 P CA -1.319 61.903 63.100 0.204 0.000 0.824 198 P CB 2.066 33.907 31.700 0.234 0.000 1.038 199 L N 2.521 123.786 121.223 0.070 0.000 2.342 199 L HA 0.542 4.999 4.340 -0.061 -0.153 0.276 199 L C -1.795 175.031 176.870 -0.074 0.000 0.997 199 L CA -0.893 53.903 54.840 -0.073 0.000 0.838 199 L CB 2.125 44.009 42.059 -0.292 0.000 1.224 199 L HN 0.087 8.352 8.230 0.057 0.000 0.416 200 V N 8.605 128.485 119.914 -0.058 0.000 2.555 200 V HA 0.894 5.178 4.120 -0.127 -0.240 0.302 200 V C -1.147 174.899 176.094 -0.080 0.000 1.038 200 V CA -1.607 60.641 62.300 -0.087 0.000 0.887 200 V CB 2.901 34.688 31.823 -0.060 0.000 0.991 200 V HN 0.720 8.891 8.190 -0.032 0.000 0.434 201 c N 4.613 123.156 118.600 -0.095 0.000 2.994 201 c HA 0.473 5.005 4.570 -0.063 0.000 0.304 201 c C -1.223 172.824 174.090 -0.071 0.000 1.273 201 c CA -1.533 54.750 56.329 -0.076 0.000 1.537 201 c CB 4.067 46.529 42.510 -0.080 0.000 2.001 201 c HN 0.545 8.706 8.230 -0.115 0.000 0.471 202 S N 1.181 116.848 115.700 -0.054 0.000 2.513 202 S HA 0.776 5.420 4.470 -0.058 -0.209 0.276 202 S C -0.961 173.611 174.600 -0.047 0.000 1.254 202 S CA -0.207 57.964 58.200 -0.048 0.000 1.053 202 S CB 0.647 63.828 63.200 -0.032 0.000 0.958 202 S HN 0.409 8.690 8.310 -0.049 0.000 0.491 203 L N 4.747 125.943 121.223 -0.046 0.000 2.438 203 L HA 0.364 4.684 4.340 -0.033 0.000 0.270 203 L C -0.800 176.053 176.870 -0.029 0.000 0.972 203 L CA -0.565 54.254 54.840 -0.036 0.000 0.831 203 L CB 2.803 44.840 42.059 -0.035 0.000 1.273 203 L HN 0.917 9.006 8.230 -0.052 0.110 0.405 204 Q N 4.818 124.605 119.800 -0.022 0.000 2.457 204 Q HA -0.396 3.935 4.340 -0.015 0.000 0.283 204 Q C -0.408 175.582 176.000 -0.017 0.000 1.234 204 Q CA 0.749 56.542 55.803 -0.017 0.000 0.877 204 Q CB -1.391 27.339 28.738 -0.013 0.000 1.250 204 Q HN 0.946 9.202 8.270 -0.023 0.000 0.481 205 G N -5.938 102.851 108.800 -0.019 0.000 2.176 205 G HA2 -0.395 3.557 3.960 -0.013 0.000 0.253 205 G HA3 -0.395 3.558 3.960 -0.011 0.000 0.253 205 G C -1.028 173.861 174.900 -0.018 0.000 0.979 205 G CA -0.233 44.859 45.100 -0.015 0.000 0.641 205 G HN 0.044 8.300 8.290 -0.022 0.021 0.530 206 R N 0.004 120.486 120.500 -0.029 0.000 2.732 206 R HA 0.310 4.632 4.340 -0.030 0.000 0.278 206 R C -1.311 174.948 176.300 -0.069 0.000 0.976 206 R CA -1.753 54.322 56.100 -0.043 0.000 0.963 206 R CB 2.121 32.390 30.300 -0.051 0.000 1.150 206 R HN 0.018 8.085 8.270 -0.032 0.185 0.478 207 M N 2.181 121.723 119.600 -0.097 0.000 2.146 207 M HA 0.255 4.809 4.480 -0.108 -0.139 0.352 207 M C -0.339 175.820 176.300 -0.235 0.000 1.343 207 M CA -1.437 53.771 55.300 -0.154 0.000 1.115 207 M CB -0.677 31.811 32.600 -0.187 0.000 1.657 207 M HN 0.742 8.982 8.290 -0.084 0.000 0.471 208 T N 4.773 119.209 114.554 -0.197 0.000 2.912 208 T HA 0.440 4.813 4.350 -0.214 -0.151 0.288 208 T C -1.377 173.205 174.700 -0.198 0.000 1.030 208 T CA -0.984 61.003 62.100 -0.187 0.000 1.020 208 T CB 2.778 71.582 68.868 -0.107 0.000 1.056 208 T HN 0.979 9.128 8.240 -0.153 0.000 0.480 209 L N 4.897 126.011 121.223 -0.182 0.000 2.454 209 L HA 0.041 4.286 4.340 -0.159 0.000 0.284 209 L C -0.480 176.348 176.870 -0.069 0.000 1.139 209 L CA 0.165 54.923 54.840 -0.136 0.000 0.911 209 L CB -0.372 41.626 42.059 -0.102 0.000 1.262 209 L HN 0.549 8.677 8.230 -0.171 0.000 0.453 210 T N 6.251 120.763 114.554 -0.069 0.000 3.031 210 T HA 0.130 4.467 4.350 -0.021 0.000 0.254 210 T C 0.012 174.702 174.700 -0.017 0.000 1.060 210 T CA 3.101 65.175 62.100 -0.044 0.000 1.135 210 T CB 1.133 69.957 68.868 -0.073 0.000 0.896 210 T HN 0.340 8.525 8.240 -0.091 0.000 0.472 211 G N -2.013 106.775 108.800 -0.020 0.000 2.695 211 G HA2 0.655 4.876 3.960 0.087 0.000 0.290 211 G HA3 0.655 4.647 3.960 0.054 0.000 0.290 211 G C -3.346 171.639 174.900 0.142 0.000 1.410 211 G CA -0.562 44.578 45.100 0.067 0.000 0.844 211 G HN -0.500 7.763 8.290 -0.045 0.000 0.478 212 I N -0.989 119.705 120.570 0.205 0.000 2.436 212 I HA 0.539 5.007 4.170 0.165 -0.199 0.289 212 I C -0.275 175.958 176.117 0.192 0.000 1.010 212 I CA -1.292 60.105 61.300 0.161 0.000 1.098 212 I CB 3.673 41.703 38.000 0.049 0.000 1.266 212 I HN -0.429 7.987 8.210 0.214 -0.078 0.434 213 V N 7.615 127.626 119.914 0.162 0.000 2.509 213 V HA -0.260 3.552 4.120 -0.514 0.000 0.297 213 V C -1.123 174.915 176.094 -0.094 0.000 1.014 213 V CA 2.213 64.455 62.300 -0.097 0.000 1.127 213 V CB -1.002 30.831 31.823 0.018 0.000 0.925 213 V HN 0.647 8.952 8.190 0.190 0.000 0.480 214 S N 7.534 123.113 115.700 -0.201 0.000 3.249 214 S HA 0.325 4.878 4.470 0.138 0.000 0.237 214 S C -1.310 173.383 174.600 0.156 0.000 1.007 214 S CA 0.924 59.154 58.200 0.051 0.000 0.811 214 S CB 2.299 65.584 63.200 0.141 0.000 0.832 214 S HN 0.055 8.059 8.310 -0.509 0.000 0.573 215 W N -3.417 117.788 121.300 -0.158 0.000 2.961 215 W HA 0.274 4.881 4.660 -0.088 0.000 0.368 215 W C -2.651 173.772 176.519 -0.161 0.000 1.213 215 W CA -1.385 55.884 57.345 -0.127 0.000 1.173 215 W CB 1.033 30.429 29.460 -0.106 0.000 1.487 215 W HN -0.621 7.321 8.180 -0.397 0.000 0.585 216 G N -3.260 105.601 108.800 0.102 0.000 2.442 216 G HA2 0.122 3.928 3.960 -0.257 0.000 0.296 216 G HA3 0.122 4.065 3.960 -0.028 0.000 0.296 216 G C -2.431 172.592 174.900 0.205 0.000 1.564 216 G CA 0.327 45.420 45.100 -0.012 0.000 0.828 216 G HN -0.163 8.331 8.290 0.340 0.000 0.571 220 c N 0.695 119.334 118.600 0.064 0.000 2.642 220 c HA 0.127 4.740 4.570 0.072 0.000 0.344 220 c C -0.443 173.687 174.090 0.068 0.000 1.110 220 c CA -0.764 55.605 56.329 0.067 0.000 1.298 220 c CB 1.234 43.782 42.510 0.064 0.000 1.827 220 c HN 0.145 8.407 8.230 0.053 0.000 0.467 221 A N 3.648 126.524 122.820 0.092 0.000 2.791 221 A HA -0.386 4.045 4.320 0.186 0.000 0.292 221 A C -1.655 175.997 177.584 0.113 0.000 1.487 221 A CA 1.016 53.131 52.037 0.130 0.000 0.760 221 A CB -1.486 17.571 19.000 0.095 0.000 1.031 221 A HN 0.642 9.189 8.150 0.098 -0.339 0.503 222 L N -2.453 118.801 121.223 0.051 0.000 2.568 222 L HA -0.074 4.222 4.340 -0.073 0.000 0.187 222 L C 1.112 177.776 176.870 -0.344 0.000 1.489 222 L CA -0.270 54.512 54.840 -0.097 0.000 3.061 222 L CB 0.411 42.396 42.059 -0.124 0.000 2.895 222 L HN -0.546 7.724 8.230 0.066 0.000 0.999 223 D N -4.852 114.086 120.400 -2.436 0.000 2.996 223 D HA -0.360 2.997 4.640 -2.137 0.000 0.212 223 D C -1.175 174.294 176.300 -1.385 0.000 1.156 223 D CA 1.901 54.793 54.000 -1.848 0.000 0.661 223 D CB -1.503 38.587 40.800 -1.183 0.000 1.063 223 D HN 0.189 5.813 8.370 -4.575 0.000 0.406 224 K N -3.414 116.442 120.400 -0.907 0.000 2.687 224 K HA 0.541 4.277 4.320 -0.973 0.000 0.197 224 K C -2.520 174.040 176.600 -0.068 0.000 1.049 224 K CA -3.888 52.077 56.287 -0.537 0.000 1.030 224 K CB 0.427 32.778 32.500 -0.249 0.000 1.261 224 K HN -0.700 6.956 8.250 -0.990 0.000 0.565 225 P HA -0.027 4.601 4.420 0.346 0.000 0.273 225 P C -1.002 176.414 177.300 0.194 0.000 1.250 225 P CA -0.352 62.904 63.100 0.261 0.000 0.793 225 P CB 1.078 32.937 31.700 0.265 0.000 1.011 226 G N -2.264 106.618 108.800 0.138 0.000 2.425 226 G HA2 0.528 4.401 3.960 -0.145 0.000 0.302 226 G HA3 0.528 4.462 3.960 -0.043 0.000 0.302 226 G C -1.986 172.799 174.900 -0.191 0.000 1.159 226 G CA -0.980 44.079 45.100 -0.068 0.000 0.865 226 G HN 0.100 8.509 8.290 0.197 0.000 0.515 227 V N 2.188 121.703 119.914 -0.666 0.000 2.513 227 V HA 0.817 4.954 4.120 -0.270 -0.179 0.299 227 V C -1.096 174.576 176.094 -0.704 0.000 1.035 227 V CA -1.277 60.604 62.300 -0.699 0.000 0.889 227 V CB 2.260 33.117 31.823 -1.610 0.000 0.988 227 V HN 0.559 8.267 8.190 -0.804 0.000 0.440 228 Y N 3.770 123.956 120.300 -0.189 0.000 2.570 228 Y HA 0.658 5.327 4.550 -0.054 -0.152 0.345 228 Y C 0.278 176.171 175.900 -0.012 0.000 1.014 228 Y CA -2.269 55.788 58.100 -0.072 0.000 1.063 228 Y CB 3.852 42.282 38.460 -0.048 0.000 1.272 228 Y HN 1.016 9.363 8.280 0.112 0.000 0.477 229 T N 3.450 118.089 114.554 0.142 0.000 2.884 229 T HA 0.016 4.448 4.350 0.136 0.000 0.298 229 T C -0.803 173.984 174.700 0.146 0.000 0.998 229 T CA 1.630 63.788 62.100 0.096 0.000 1.124 229 T CB 0.666 69.487 68.868 -0.078 0.000 0.931 229 T HN 0.316 8.635 8.240 0.131 0.000 0.531 230 R N 7.688 128.318 120.500 0.216 0.000 2.419 230 R HA 0.137 4.540 4.340 0.104 0.000 0.305 230 R C 0.981 177.455 176.300 0.290 0.000 1.242 230 R CA -0.801 55.393 56.100 0.157 0.000 1.105 230 R CB -0.398 29.894 30.300 -0.012 0.000 1.116 230 R HN 0.046 8.493 8.270 0.296 0.000 0.523 231 V N 7.461 127.501 119.914 0.209 0.000 2.317 231 V HA -0.576 3.728 4.120 0.307 0.000 0.251 231 V C 1.332 177.559 176.094 0.221 0.000 1.065 231 V CA 4.080 66.518 62.300 0.230 0.000 1.049 231 V CB -0.181 31.703 31.823 0.101 0.000 0.651 231 V HN 0.088 8.357 8.190 0.133 0.000 0.450 232 S N -0.065 115.722 115.700 0.145 0.000 2.440 232 S HA -0.348 4.117 4.470 -0.007 0.000 0.238 232 S C 1.283 175.827 174.600 -0.093 0.000 1.010 232 S CA 3.416 61.653 58.200 0.060 0.000 0.972 232 S CB -0.246 63.035 63.200 0.135 0.000 0.774 232 S HN 0.307 8.678 8.310 0.131 0.017 0.501 233 H N 0.087 119.029 119.070 -0.214 0.000 2.539 233 H HA 0.104 4.118 4.556 -0.903 0.000 0.269 233 H C 0.247 175.230 175.328 -0.575 0.000 0.980 233 H CA 0.881 56.651 56.048 -0.463 0.000 1.152 233 H CB -0.193 29.434 29.762 -0.225 0.000 1.407 233 H HN -0.292 8.012 8.280 0.292 0.151 0.564 234 F N -2.711 117.252 119.950 0.021 0.000 2.688 234 F HA 0.139 4.760 4.527 0.156 0.000 0.310 234 F C -0.105 175.787 175.800 0.152 0.000 1.098 234 F CA 0.215 58.288 58.000 0.122 0.000 1.228 234 F CB 1.035 40.115 39.000 0.133 0.000 1.042 234 F HN -0.033 8.210 8.300 0.226 0.193 0.557 235 L N 2.059 123.350 121.223 0.113 0.000 2.043 235 L HA -0.273 4.137 4.340 0.117 0.000 0.212 235 L C -0.573 176.351 176.870 0.090 0.000 1.075 235 L CA 4.850 59.733 54.840 0.070 0.000 0.752 235 L CB -3.209 38.817 42.059 -0.055 0.000 0.891 235 L HN -0.132 8.022 8.230 -0.033 0.055 0.432 236 P HA -0.191 4.259 4.420 0.049 0.000 0.215 236 P C 1.729 179.131 177.300 0.171 0.000 1.153 236 P CA 3.079 66.240 63.100 0.103 0.000 0.853 236 P CB -0.461 31.304 31.700 0.108 0.000 0.788 237 W N -1.087 120.284 121.300 0.119 0.000 2.354 237 W HA -0.276 4.483 4.660 0.165 0.000 0.315 237 W C 1.834 178.463 176.519 0.183 0.000 1.206 237 W CA 3.686 61.151 57.345 0.200 0.000 1.290 237 W CB -0.099 29.583 29.460 0.371 0.000 1.152 237 W HN -0.927 7.522 8.180 0.448 0.000 0.489 238 I N -0.691 120.046 120.570 0.278 0.000 2.091 238 I HA -0.734 3.286 4.170 -0.250 0.000 0.239 238 I C 2.180 178.180 176.117 -0.195 0.000 1.061 238 I CA 4.802 66.080 61.300 -0.036 0.000 1.317 238 I CB -0.419 37.635 38.000 0.089 0.000 1.031 238 I HN 0.239 8.768 8.210 0.531 0.000 0.401 239 R N -1.323 119.112 120.500 -0.108 0.000 2.112 239 R HA -0.366 4.001 4.340 -0.178 -0.134 0.242 239 R C 1.953 178.111 176.300 -0.238 0.000 1.137 239 R CA 2.728 58.737 56.100 -0.152 0.000 0.944 239 R CB -0.084 30.168 30.300 -0.080 0.000 0.857 239 R HN -0.072 8.188 8.270 -0.016 0.000 0.435 240 S N -3.285 112.261 115.700 -0.257 0.000 2.413 240 S HA -0.234 4.039 4.470 -0.328 0.000 0.237 240 S C 0.861 175.028 174.600 -0.722 0.000 1.044 240 S CA 2.623 60.553 58.200 -0.450 0.000 1.024 240 S CB 0.018 62.898 63.200 -0.534 0.000 0.829 240 S HN 0.047 8.150 8.310 -0.159 0.111 0.475 241 H N -2.879 115.897 119.070 -0.491 0.000 2.729 241 H HA 0.215 4.561 4.556 -0.349 0.000 0.263 241 H C 0.198 175.132 175.328 -0.657 0.000 0.961 241 H CA 0.637 56.370 56.048 -0.525 0.000 1.217 241 H CB 1.452 30.810 29.762 -0.673 0.000 1.447 241 H HN -0.294 7.590 8.280 -0.424 0.143 0.496 242 T N 3.640 117.820 114.554 -0.624 0.000 3.355 242 T HA 0.183 3.991 4.350 -0.903 0.000 0.376 242 T C -1.795 172.694 174.700 -0.350 0.000 1.683 242 T CA 0.674 62.318 62.100 -0.760 0.000 1.269 242 T CB -1.543 66.773 68.868 -0.919 0.000 1.158 242 T HN 0.063 8.000 8.240 -0.505 0.000 0.703 243 K N 0.000 120.270 120.400 -0.217 0.000 2.780 243 K HA 0.000 4.252 4.320 -0.113 0.000 0.191 243 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 243 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 243 K HN 0.000 8.136 8.250 -0.189 0.000 0.543