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 1o3p_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 WKTDScQGDS 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 4.155 4.170 -0.024 0.000 0.288 16 I C 0.000 176.085 176.117 -0.053 0.000 1.063 16 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 16 I CB 0.000 37.927 38.000 -0.121 0.000 1.214 17 I N 4.411 124.963 120.570 -0.030 0.000 2.315 17 I HA 0.370 4.668 4.170 -0.021 -0.140 0.291 17 I C 0.464 176.551 176.117 -0.050 0.000 1.006 17 I CA -2.534 58.755 61.300 -0.020 0.000 1.265 17 I CB -1.204 36.806 38.000 0.017 0.000 1.387 17 I HN -0.080 8.121 8.210 -0.015 0.000 0.475 18 G N 4.864 113.618 108.800 -0.075 0.000 2.632 18 G HA2 -0.345 3.563 3.960 -0.086 0.000 0.224 18 G HA3 -0.345 3.575 3.960 -0.066 0.000 0.224 18 G C -1.066 173.742 174.900 -0.154 0.000 1.341 18 G CA -0.342 44.702 45.100 -0.092 0.000 0.880 18 G HN 0.220 8.466 8.290 -0.073 0.000 0.566 19 G N 1.049 109.764 108.800 -0.141 0.000 2.698 19 G HA2 -0.372 3.490 3.960 -0.135 0.000 0.225 19 G HA3 -0.372 3.560 3.960 -0.205 -0.095 0.225 19 G C -1.479 173.283 174.900 -0.229 0.000 1.345 19 G CA -0.398 44.596 45.100 -0.177 0.000 0.871 19 G HN -0.130 8.096 8.290 -0.106 0.000 0.540 20 E N -2.314 117.733 120.200 -0.255 0.000 2.431 20 E HA 0.338 4.531 4.350 -0.261 0.000 0.268 20 E C -1.382 175.000 176.600 -0.363 0.000 0.953 20 E CA -2.214 54.040 56.400 -0.243 0.000 0.810 20 E CB 3.379 33.023 29.700 -0.093 0.000 1.369 20 E HN -0.058 8.162 8.360 -0.233 0.000 0.440 21 F N -1.076 118.836 119.950 -0.063 0.000 2.397 21 F HA 0.521 5.114 4.527 -0.098 -0.125 0.331 21 F C 0.658 176.405 175.800 -0.089 0.000 1.090 21 F CA 0.414 58.368 58.000 -0.077 0.000 1.065 21 F CB 2.027 40.996 39.000 -0.051 0.000 1.184 21 F HN 0.243 8.612 8.300 0.115 0.000 0.499 22 T N -1.205 113.385 114.554 0.059 0.000 2.716 22 T HA 0.376 4.727 4.350 0.001 0.000 0.286 22 T C -1.705 172.976 174.700 -0.031 0.000 1.052 22 T CA -2.374 59.712 62.100 -0.024 0.000 1.024 22 T CB 2.457 71.260 68.868 -0.109 0.000 1.349 22 T HN 0.709 8.872 8.240 0.056 0.111 0.525 23 T N -3.150 111.370 114.554 -0.058 0.000 2.930 23 T HA 0.262 4.595 4.350 -0.029 0.000 0.290 23 T C 0.349 174.996 174.700 -0.088 0.000 1.052 23 T CA -1.887 60.184 62.100 -0.048 0.000 1.017 23 T CB 2.263 71.114 68.868 -0.028 0.000 1.137 23 T HN -0.510 7.688 8.240 -0.070 0.000 0.511 24 I N 1.988 122.522 120.570 -0.060 0.000 2.614 24 I HA -0.261 3.833 4.170 -0.127 0.000 0.258 24 I C 1.042 177.087 176.117 -0.120 0.000 1.189 24 I CA 0.858 62.112 61.300 -0.077 0.000 1.462 24 I CB 0.239 38.250 38.000 0.018 0.000 1.092 24 I HN 0.733 8.931 8.210 -0.020 0.000 0.442 25 E N -3.083 117.063 120.200 -0.089 0.000 2.333 25 E HA -0.214 4.208 4.350 -0.099 -0.132 0.198 25 E C 0.362 176.871 176.600 -0.152 0.000 1.007 25 E CA 2.155 58.496 56.400 -0.098 0.000 0.845 25 E CB -0.831 28.837 29.700 -0.055 0.000 0.766 25 E HN 0.501 8.791 8.360 -0.061 0.033 0.507 26 N N -3.072 115.528 118.700 -0.167 0.000 2.353 26 N HA -0.008 4.647 4.740 -0.142 0.000 0.185 26 N C -0.167 175.151 175.510 -0.319 0.000 1.098 26 N CA 0.926 53.868 53.050 -0.180 0.000 0.872 26 N CB 0.964 39.378 38.487 -0.122 0.000 0.970 26 N HN -0.497 7.630 8.380 -0.146 0.165 0.467 27 Q N -2.044 117.479 119.800 -0.462 0.000 2.706 27 Q HA 0.461 4.078 4.340 -1.206 0.000 0.335 27 Q C -2.044 173.383 176.000 -0.955 0.000 0.796 27 Q CA -1.881 53.434 55.803 -0.813 0.000 1.046 27 Q CB 0.352 28.828 28.738 -0.437 0.000 1.448 27 Q HN -0.137 7.727 8.270 -0.356 0.192 0.385 28 P HA 0.019 4.481 4.420 -0.220 -0.174 0.236 28 P C -0.370 176.817 177.300 -0.189 0.000 1.172 28 P CA 1.516 64.381 63.100 -0.391 0.000 0.759 28 P CB -0.094 31.465 31.700 -0.236 0.000 0.843 29 W N -4.963 116.417 121.300 0.132 0.000 3.127 29 W HA 0.378 5.192 4.660 0.091 -0.100 0.344 29 W C -1.445 175.164 176.519 0.150 0.000 1.151 29 W CA -3.413 54.000 57.345 0.114 0.000 1.765 29 W CB -0.647 28.866 29.460 0.087 0.000 1.085 29 W HN -0.724 6.435 8.180 -1.524 0.106 0.596 30 F N 4.173 124.118 119.950 -0.008 0.000 2.412 30 F HA 0.346 5.146 4.527 0.231 -0.135 0.348 30 F C -2.087 173.802 175.800 0.147 0.000 1.102 30 F CA -0.507 57.558 58.000 0.109 0.000 1.196 30 F CB 2.202 41.190 39.000 -0.020 0.000 1.144 30 F HN -0.081 8.035 8.300 -0.033 0.163 0.541 31 A N 6.155 128.620 122.820 -0.592 0.000 2.350 31 A HA 0.754 5.198 4.320 -0.007 -0.128 0.324 31 A C -2.539 174.781 177.584 -0.440 0.000 1.118 31 A CA -2.317 49.555 52.037 -0.275 0.000 0.783 31 A CB 3.448 22.379 19.000 -0.114 0.000 1.236 31 A HN 0.420 7.957 8.150 -0.865 0.095 0.457 32 A N 2.136 125.008 122.820 0.087 0.000 2.273 32 A HA 0.457 4.968 4.320 0.318 0.000 0.315 32 A C -1.933 175.815 177.584 0.274 0.000 1.256 32 A CA -1.764 50.483 52.037 0.350 0.000 0.851 32 A CB 1.477 20.899 19.000 0.704 0.000 1.172 32 A HN 0.517 8.818 8.150 0.251 0.000 0.508 33 I N 4.422 124.969 120.570 -0.039 0.000 2.354 33 I HA 0.671 5.195 4.170 0.277 -0.188 0.292 33 I C -1.048 174.984 176.117 -0.142 0.000 0.989 33 I CA -1.072 60.249 61.300 0.034 0.000 1.188 33 I CB 1.296 39.302 38.000 0.010 0.000 1.342 33 I HN -0.001 8.069 8.210 -0.232 0.000 0.457 34 Y N 5.312 125.744 120.300 0.220 0.000 2.598 34 Y HA 0.740 5.488 4.550 0.131 -0.119 0.340 34 Y C -1.286 174.714 175.900 0.166 0.000 1.038 34 Y CA -2.176 56.040 58.100 0.194 0.000 1.100 34 Y CB 4.451 43.056 38.460 0.241 0.000 1.281 34 Y HN 0.994 9.627 8.280 0.589 0.000 0.488 35 R N -0.218 120.402 120.500 0.200 0.000 2.670 35 R HA 0.868 5.249 4.340 -0.256 -0.194 0.289 35 R C -1.120 175.161 176.300 -0.031 0.000 0.965 35 R CA -2.101 53.931 56.100 -0.113 0.000 0.899 35 R CB 4.242 34.381 30.300 -0.269 0.000 1.173 35 R HN 0.748 9.164 8.270 0.242 0.000 0.456 36 R N 4.580 125.030 120.500 -0.083 0.000 2.404 36 R HA 0.342 4.688 4.340 0.009 0.000 0.291 36 R C -0.505 175.766 176.300 -0.048 0.000 1.025 36 R CA -0.539 55.542 56.100 -0.030 0.000 0.991 36 R CB 0.956 31.240 30.300 -0.027 0.000 1.053 36 R HN 0.680 8.852 8.270 -0.164 0.000 0.479 37 S N 0.928 116.633 115.700 0.007 0.000 3.504 37 S HA -0.391 4.087 4.470 0.013 0.000 0.709 37 S C -0.560 174.056 174.600 0.028 0.000 1.415 37 S CA 1.026 59.236 58.200 0.017 0.000 0.997 37 S CB 0.368 63.581 63.200 0.022 0.000 0.597 37 S HN 0.188 8.502 8.310 0.006 0.000 0.429 38 V N -2.446 117.498 119.914 0.050 0.000 2.656 38 V HA 0.630 4.964 4.120 0.072 -0.171 0.307 38 V C -0.943 175.253 176.094 0.171 0.000 1.051 38 V CA -1.645 60.708 62.300 0.089 0.000 0.893 38 V CB 2.512 34.367 31.823 0.054 0.000 0.999 38 V HN -0.158 8.061 8.190 0.049 0.000 0.426 39 T N 1.175 115.860 114.554 0.218 0.000 2.930 39 T HA 0.235 4.752 4.350 0.278 0.000 0.290 39 T C -1.689 173.234 174.700 0.371 0.000 1.052 39 T CA -2.268 59.990 62.100 0.263 0.000 1.017 39 T CB 2.198 71.153 68.868 0.145 0.000 1.137 39 T HN 0.457 8.803 8.240 0.177 0.000 0.511 40 Y N 1.722 122.133 120.300 0.186 0.000 2.309 40 Y HA 0.013 4.322 4.550 -0.400 0.000 0.327 40 Y C -1.075 174.850 175.900 0.041 0.000 1.172 40 Y CA 1.291 59.350 58.100 -0.069 0.000 1.280 40 Y CB 1.185 39.614 38.460 -0.052 0.000 1.234 40 Y HN 0.035 8.564 8.280 0.415 0.000 0.512 41 V N 6.116 125.705 119.914 -0.541 0.000 2.939 41 V HA -0.026 3.997 4.120 -0.162 0.000 0.228 41 V C -0.935 174.792 176.094 -0.611 0.000 1.162 41 V CA 1.105 63.176 62.300 -0.382 0.000 1.222 41 V CB 2.492 34.187 31.823 -0.214 0.000 1.053 41 V HN 0.131 7.765 8.190 -0.927 0.000 0.504 42 c N -5.091 113.008 118.600 -0.835 0.000 3.336 42 c HA 0.172 4.486 4.570 -0.426 0.000 0.339 42 c C -1.763 172.057 174.090 -0.451 0.000 1.468 42 c CA -0.597 55.387 56.329 -0.575 0.000 1.287 42 c CB 3.936 46.175 42.510 -0.452 0.000 1.682 42 c HN -0.760 6.968 8.230 -0.838 0.000 0.451 43 G N -1.298 107.450 108.800 -0.087 0.000 2.531 43 G HA2 0.744 4.769 3.960 -0.099 0.000 0.313 43 G HA3 0.744 4.846 3.960 0.236 0.000 0.313 43 G C -2.354 172.454 174.900 -0.154 0.000 1.238 43 G CA -1.240 43.844 45.100 -0.026 0.000 0.994 43 G HN 0.477 8.742 8.290 -0.042 0.000 0.493 44 G N -3.905 104.723 108.800 -0.287 0.000 2.495 44 G HA2 0.569 4.789 3.960 -0.020 0.000 0.294 44 G HA3 0.569 4.476 3.960 -0.088 0.000 0.294 44 G C -2.844 171.995 174.900 -0.103 0.000 1.397 44 G CA 0.357 45.390 45.100 -0.111 0.000 0.790 44 G HN -0.545 7.340 8.290 -0.675 0.000 0.486 45 S N -1.446 114.268 115.700 0.024 0.000 2.569 45 S HA 0.995 5.783 4.470 0.163 -0.220 0.280 45 S C -1.625 173.040 174.600 0.108 0.000 1.111 45 S CA -1.064 57.215 58.200 0.131 0.000 0.887 45 S CB 4.481 67.786 63.200 0.176 0.000 1.095 45 S HN 0.248 8.578 8.310 0.033 0.000 0.476 46 L N 2.831 124.149 121.223 0.158 0.000 2.290 46 L HA 0.267 4.768 4.340 0.064 -0.123 0.284 46 L C -0.931 176.003 176.870 0.107 0.000 1.078 46 L CA -0.239 54.667 54.840 0.109 0.000 0.815 46 L CB 1.162 43.294 42.059 0.121 0.000 1.162 46 L HN 0.208 8.596 8.230 0.263 0.000 0.435 47 M N 4.994 124.649 119.600 0.093 0.000 2.800 47 M HA 0.227 4.727 4.480 0.034 0.000 0.257 47 M C 0.040 176.385 176.300 0.075 0.000 1.309 47 M CA 1.718 57.057 55.300 0.066 0.000 1.202 47 M CB 1.791 34.426 32.600 0.058 0.000 1.273 47 M HN 0.437 8.793 8.290 0.109 0.000 0.528 48 S N -3.563 112.206 115.700 0.115 0.000 2.651 48 S HA 0.466 4.985 4.470 0.080 0.000 0.279 48 S C -1.624 173.027 174.600 0.085 0.000 1.148 48 S CA -2.114 56.153 58.200 0.111 0.000 0.837 48 S CB 1.376 64.669 63.200 0.155 0.000 1.138 48 S HN -0.803 7.596 8.310 0.149 0.000 0.478 49 P HA -0.197 4.215 4.420 -0.014 0.000 0.216 49 P C 0.205 177.442 177.300 -0.105 0.000 1.157 49 P CA 2.556 65.651 63.100 -0.009 0.000 0.880 49 P CB 0.017 31.724 31.700 0.011 0.000 0.791 50 c N -7.413 111.125 118.600 -0.105 0.000 2.855 50 c HA 0.241 4.583 4.570 -0.380 0.000 0.279 50 c C -0.969 172.790 174.090 -0.552 0.000 1.270 50 c CA -1.161 54.957 56.329 -0.352 0.000 1.702 50 c CB -1.583 40.690 42.510 -0.395 0.000 1.949 50 c HN 0.031 8.268 8.230 0.012 0.000 0.618 51 W N -1.418 119.812 121.300 -0.118 0.000 2.739 51 W HA 0.477 5.232 4.660 -0.122 -0.167 0.331 51 W C -1.727 174.732 176.519 -0.100 0.000 1.049 51 W CA -1.009 56.272 57.345 -0.107 0.000 1.234 51 W CB 3.287 32.701 29.460 -0.077 0.000 1.404 51 W HN -0.290 7.781 8.180 0.085 0.160 0.477 52 V N 2.318 122.304 119.914 0.119 0.000 2.715 52 V HA 0.812 5.136 4.120 0.061 -0.168 0.310 52 V C -1.931 174.220 176.094 0.095 0.000 1.054 52 V CA -1.671 60.660 62.300 0.052 0.000 0.928 52 V CB 4.021 35.820 31.823 -0.040 0.000 1.007 52 V HN 0.559 8.812 8.190 0.106 0.000 0.437 53 I N 5.117 125.734 120.570 0.078 0.000 2.530 53 I HA 0.805 5.195 4.170 0.100 -0.160 0.297 53 I C -2.203 173.950 176.117 0.060 0.000 1.011 53 I CA -2.581 58.770 61.300 0.085 0.000 1.107 53 I CB 2.842 40.895 38.000 0.089 0.000 1.285 53 I HN 0.468 8.717 8.210 0.066 0.000 0.436 54 S N 6.847 122.588 115.700 0.067 0.000 3.341 54 S HA 0.521 5.204 4.470 0.047 -0.185 0.326 54 S C -2.191 172.443 174.600 0.057 0.000 1.178 54 S CA -1.884 56.360 58.200 0.073 0.000 1.002 54 S CB 2.398 65.690 63.200 0.153 0.000 1.385 54 S HN 0.084 8.439 8.310 0.075 0.000 0.710 55 A N -0.564 122.278 122.820 0.037 0.000 2.318 55 A HA 0.543 4.965 4.320 -0.042 -0.127 0.317 55 A C 0.362 177.908 177.584 -0.063 0.000 1.159 55 A CA -1.439 50.571 52.037 -0.046 0.000 0.799 55 A CB 1.895 20.835 19.000 -0.100 0.000 1.194 55 A HN 0.371 8.541 8.150 0.033 0.000 0.479 56 T N 7.564 122.067 114.554 -0.085 0.000 2.699 56 T HA -0.470 3.911 4.350 0.053 0.000 0.268 56 T C 1.402 175.857 174.700 -0.408 0.000 1.036 56 T CA 4.731 66.723 62.100 -0.181 0.000 1.147 56 T CB -0.238 68.433 68.868 -0.329 0.000 0.862 56 T HN 0.770 8.959 8.240 -0.094 -0.006 0.446 57 H N -0.797 117.938 119.070 -0.559 0.000 2.518 57 H HA -0.218 4.009 4.556 -0.549 0.000 0.289 57 H C 0.783 175.885 175.328 -0.376 0.000 1.051 57 H CA 2.339 58.094 56.048 -0.488 0.000 1.280 57 H CB -1.326 28.124 29.762 -0.520 0.000 1.380 57 H HN 0.070 8.570 8.280 -0.258 -0.374 0.566 58 c N -1.815 116.244 118.600 -0.901 0.000 2.468 58 c HA -0.200 3.848 4.570 -0.871 0.000 0.277 58 c C -0.498 172.926 174.090 -1.109 0.000 1.400 58 c CA 1.775 57.451 56.329 -1.089 0.000 1.770 58 c CB -1.164 40.523 42.510 -1.371 0.000 1.905 58 c HN -0.417 7.180 8.230 -0.786 0.162 0.519 59 F N -2.703 117.073 119.950 -0.290 0.000 2.509 59 F HA 0.302 4.738 4.527 -0.152 0.000 0.334 59 F C -1.009 174.726 175.800 -0.108 0.000 1.060 59 F CA -2.832 55.038 58.000 -0.216 0.000 0.997 59 F CB 0.973 39.781 39.000 -0.319 0.000 1.271 59 F HN -0.547 7.347 8.300 -0.430 0.148 0.488 60 P HA 0.347 4.893 4.420 0.211 0.000 0.424 60 P C -1.662 175.744 177.300 0.177 0.000 1.312 60 P CA -0.211 62.996 63.100 0.179 0.000 1.557 60 P CB 0.284 32.045 31.700 0.102 0.000 2.243 61 K N 0.638 121.192 120.400 0.257 0.000 2.267 61 K HA 0.272 4.664 4.320 0.120 0.000 0.236 61 K C 0.896 177.650 176.600 0.257 0.000 1.030 61 K CA -1.392 55.001 56.287 0.177 0.000 0.930 61 K CB 0.877 33.438 32.500 0.103 0.000 1.182 61 K HN -0.370 8.099 8.250 0.365 0.000 0.474 62 E N -1.879 118.386 120.200 0.109 0.000 3.164 62 E HA -0.355 4.029 4.350 0.057 0.000 0.265 62 E C 1.518 178.145 176.600 0.044 0.000 0.976 62 E CA 2.537 58.974 56.400 0.062 0.000 0.751 62 E CB -0.455 29.263 29.700 0.030 0.000 1.381 62 E HN 0.906 9.321 8.360 0.092 0.000 0.464 63 D N -2.703 117.714 120.400 0.029 0.000 2.363 63 D HA 0.153 4.750 4.640 -0.071 0.000 0.214 63 D C -1.482 174.695 176.300 -0.204 0.000 1.093 63 D CA -0.001 53.927 54.000 -0.121 0.000 0.837 63 D CB 0.459 41.122 40.800 -0.228 0.000 0.948 63 D HN 0.229 8.556 8.370 0.103 0.105 0.507 64 Y N -2.251 118.091 120.300 0.070 0.000 2.487 64 Y HA 0.687 5.499 4.550 0.132 -0.183 0.337 64 Y C -0.890 175.063 175.900 0.089 0.000 1.076 64 Y CA -0.678 57.486 58.100 0.108 0.000 1.115 64 Y CB 3.322 41.864 38.460 0.138 0.000 1.235 64 Y HN -0.775 7.606 8.280 0.258 0.054 0.468 65 I N -0.898 119.846 120.570 0.290 0.000 2.608 65 I HA 0.406 4.757 4.170 0.084 -0.130 0.295 65 I C -1.509 174.747 176.117 0.231 0.000 1.049 65 I CA -2.507 58.888 61.300 0.158 0.000 1.063 65 I CB 3.161 41.211 38.000 0.084 0.000 1.248 65 I HN 0.779 9.115 8.210 0.384 0.105 0.424 66 V N 6.000 125.989 119.914 0.126 0.000 2.555 66 V HA 0.421 4.884 4.120 0.310 -0.157 0.302 66 V C -1.727 174.471 176.094 0.173 0.000 1.038 66 V CA -1.474 60.955 62.300 0.215 0.000 0.887 66 V CB 2.731 34.646 31.823 0.153 0.000 0.991 66 V HN 0.335 8.554 8.190 0.048 0.000 0.434 67 Y N 4.718 125.232 120.300 0.357 0.000 2.409 67 Y HA 0.721 5.660 4.550 0.303 -0.207 0.343 67 Y C -1.017 175.067 175.900 0.308 0.000 0.973 67 Y CA -1.759 56.535 58.100 0.324 0.000 1.064 67 Y CB 4.045 42.687 38.460 0.302 0.000 1.207 67 Y HN 0.715 9.309 8.280 0.523 0.000 0.452 68 L N -0.443 121.065 121.223 0.475 0.000 2.333 68 L HA 0.518 5.031 4.340 0.288 0.000 0.269 68 L C 0.702 177.755 176.870 0.306 0.000 1.010 68 L CA -1.425 53.621 54.840 0.342 0.000 0.818 68 L CB 3.564 45.819 42.059 0.327 0.000 1.306 68 L HN 0.464 8.993 8.230 0.499 0.000 0.430 69 G N -1.007 107.933 108.800 0.233 0.000 2.198 69 G HA2 -0.456 3.730 3.960 0.131 0.000 0.257 69 G HA3 -0.456 3.600 3.960 0.160 0.000 0.257 69 G C -1.553 173.458 174.900 0.184 0.000 1.042 69 G CA 0.271 45.476 45.100 0.175 0.000 0.791 69 G HN 0.528 8.947 8.290 0.215 0.000 0.502 70 R N -1.753 118.896 120.500 0.248 0.000 2.310 70 R HA 0.050 4.484 4.340 0.158 0.000 0.324 70 R C -1.683 174.788 176.300 0.285 0.000 0.955 70 R CA -0.667 55.581 56.100 0.246 0.000 0.830 70 R CB 1.138 31.623 30.300 0.308 0.000 1.154 70 R HN -0.204 8.247 8.270 0.302 0.000 0.458 71 S N 3.669 119.487 115.700 0.197 0.000 2.517 71 S HA 0.028 4.573 4.470 0.125 0.000 0.214 71 S C -0.568 174.210 174.600 0.297 0.000 0.991 71 S CA 1.543 59.845 58.200 0.170 0.000 0.906 71 S CB 1.398 64.642 63.200 0.072 0.000 0.789 71 S HN 0.767 9.160 8.310 0.137 0.000 0.513 72 R N -1.429 119.231 120.500 0.268 0.000 2.854 72 R HA 0.541 5.252 4.340 0.340 -0.166 0.271 72 R C -0.654 175.609 176.300 -0.062 0.000 0.996 72 R CA -1.320 54.888 56.100 0.180 0.000 0.961 72 R CB 3.158 33.482 30.300 0.040 0.000 1.182 72 R HN -1.047 7.303 8.270 0.191 0.035 0.479 73 L N 0.348 121.326 121.223 -0.408 0.000 2.049 73 L HA -0.046 3.647 4.340 -1.078 0.000 0.203 73 L C 0.949 177.672 176.870 -0.245 0.000 1.074 73 L CA 2.065 56.472 54.840 -0.721 0.000 0.749 73 L CB 1.111 42.654 42.059 -0.860 0.000 0.907 73 L HN 0.285 8.389 8.230 -0.210 0.000 0.439 74 N N -3.007 115.594 118.700 -0.165 0.000 2.184 74 N HA 0.074 4.731 4.740 -0.138 0.000 0.206 74 N C -0.235 175.196 175.510 -0.132 0.000 1.151 74 N CA 0.557 53.534 53.050 -0.122 0.000 0.878 74 N CB 1.587 40.033 38.487 -0.070 0.000 1.014 74 N HN -0.216 8.345 8.380 -0.158 -0.276 0.512 75 S N 1.214 116.843 115.700 -0.119 0.000 2.664 75 S HA 0.336 4.747 4.470 -0.100 0.000 0.304 75 S C -1.339 173.191 174.600 -0.117 0.000 1.099 75 S CA -1.092 57.049 58.200 -0.099 0.000 1.003 75 S CB 1.660 64.821 63.200 -0.065 0.000 1.092 75 S HN -0.237 8.004 8.310 -0.115 0.000 0.525 76 N N 0.392 119.031 118.700 -0.102 0.000 2.476 76 N HA 0.214 4.976 4.740 -0.153 -0.114 0.275 76 N C -0.345 175.138 175.510 -0.045 0.000 1.190 76 N CA 0.030 53.020 53.050 -0.100 0.000 0.977 76 N CB 1.281 39.718 38.487 -0.083 0.000 1.200 76 N HN 0.071 8.401 8.380 -0.083 0.000 0.515 77 T N 1.399 115.940 114.554 -0.022 0.000 2.885 77 T HA 0.145 4.498 4.350 0.006 0.000 0.285 77 T C -0.921 173.789 174.700 0.016 0.000 1.019 77 T CA -0.815 61.291 62.100 0.011 0.000 1.010 77 T CB 1.689 70.582 68.868 0.042 0.000 1.022 77 T HN 0.156 8.713 8.240 -0.032 -0.336 0.466 78 Q N 4.458 124.268 119.800 0.016 0.000 2.304 78 Q HA -0.120 4.230 4.340 0.016 0.000 0.260 78 Q C 0.769 176.789 176.000 0.032 0.000 0.965 78 Q CA 0.958 56.772 55.803 0.018 0.000 0.898 78 Q CB 0.679 29.424 28.738 0.011 0.000 1.196 78 Q HN 0.301 8.579 8.270 0.013 0.000 0.402 79 G N 4.004 112.828 108.800 0.039 0.000 2.213 79 G HA2 -0.232 3.755 3.960 0.046 0.000 0.226 79 G HA3 -0.232 3.758 3.960 0.051 0.000 0.226 79 G C -0.610 174.338 174.900 0.080 0.000 0.992 79 G CA -0.517 44.614 45.100 0.053 0.000 0.632 79 G HN 0.352 8.662 8.290 0.033 0.000 0.511 80 E N 0.869 121.124 120.200 0.092 0.000 2.418 80 E HA -0.083 4.522 4.350 0.178 -0.148 0.261 80 E C -0.692 176.000 176.600 0.152 0.000 1.070 80 E CA -0.040 56.453 56.400 0.156 0.000 0.931 80 E CB 0.742 30.544 29.700 0.171 0.000 0.954 80 E HN -0.636 7.699 8.360 0.071 0.068 0.439 81 M N 0.616 120.332 119.600 0.194 0.000 2.464 81 M HA 0.305 4.739 4.480 -0.077 0.000 0.308 81 M C -1.641 174.570 176.300 -0.148 0.000 1.127 81 M CA -0.691 54.605 55.300 -0.006 0.000 0.913 81 M CB 4.649 37.302 32.600 0.088 0.000 1.689 81 M HN 0.493 8.956 8.290 0.287 0.000 0.445 82 K N 2.474 122.543 120.400 -0.552 0.000 2.207 82 K HA 0.562 4.461 4.320 -0.911 -0.126 0.255 82 K C -1.370 174.620 176.600 -1.017 0.000 0.941 82 K CA -0.835 54.986 56.287 -0.777 0.000 0.825 82 K CB 2.575 34.728 32.500 -0.579 0.000 1.119 82 K HN 0.218 8.135 8.250 -0.556 0.000 0.430 83 F N 2.092 121.881 119.950 -0.269 0.000 2.643 83 F HA 0.370 4.909 4.527 -0.131 -0.091 0.314 83 F C -1.174 174.544 175.800 -0.135 0.000 1.096 83 F CA -1.106 56.800 58.000 -0.155 0.000 0.953 83 F CB 4.619 43.548 39.000 -0.118 0.000 1.345 83 F HN 0.688 8.823 8.300 -0.275 0.000 0.468 84 E N -1.214 119.048 120.200 0.104 0.000 2.222 84 E HA 0.406 4.778 4.350 0.036 0.000 0.267 84 E C -0.931 175.690 176.600 0.034 0.000 0.963 84 E CA -1.595 54.830 56.400 0.041 0.000 0.837 84 E CB 3.336 33.041 29.700 0.008 0.000 1.183 84 E HN 0.823 9.164 8.360 0.148 0.108 0.403 85 V N 2.088 122.008 119.914 0.011 0.000 2.368 85 V HA -0.009 4.176 4.120 -0.100 -0.125 0.266 85 V C -0.787 175.263 176.094 -0.074 0.000 1.045 85 V CA 0.444 62.710 62.300 -0.057 0.000 0.899 85 V CB -0.787 31.006 31.823 -0.050 0.000 1.006 85 V HN 0.711 8.923 8.190 0.038 0.000 0.470 86 E N 8.052 128.178 120.200 -0.124 0.000 2.086 86 E HA -0.259 4.047 4.350 -0.074 0.000 0.190 86 E C -1.056 175.473 176.600 -0.119 0.000 0.975 86 E CA 2.475 58.805 56.400 -0.116 0.000 0.813 86 E CB 1.456 31.063 29.700 -0.154 0.000 0.768 86 E HN 0.753 8.913 8.360 -0.167 0.100 0.457 87 N N -3.683 114.915 118.700 -0.169 0.000 2.229 87 N HA 0.231 4.929 4.740 -0.069 0.000 0.298 87 N C -2.394 173.039 175.510 -0.128 0.000 1.114 87 N CA -0.677 52.308 53.050 -0.108 0.000 0.776 87 N CB 3.559 42.014 38.487 -0.054 0.000 1.501 87 N HN -0.673 7.561 8.380 -0.242 0.000 0.474 88 L N 2.588 123.747 121.223 -0.107 0.000 2.406 88 L HA 0.579 4.907 4.340 -0.244 -0.134 0.270 88 L C -1.315 175.488 176.870 -0.112 0.000 0.982 88 L CA -0.482 54.243 54.840 -0.191 0.000 0.843 88 L CB 2.253 44.163 42.059 -0.248 0.000 1.225 88 L HN 0.351 8.540 8.230 -0.068 0.000 0.412 89 I N 7.450 127.971 120.570 -0.082 0.000 2.354 89 I HA 0.244 4.391 4.170 -0.038 0.000 0.286 89 I C -1.523 174.616 176.117 0.035 0.000 1.007 89 I CA -0.731 60.537 61.300 -0.053 0.000 1.167 89 I CB 0.708 38.605 38.000 -0.171 0.000 1.320 89 I HN 0.962 9.121 8.210 -0.084 0.000 0.458 90 L N 5.645 126.905 121.223 0.062 0.000 2.400 90 L HA 0.359 4.750 4.340 0.085 0.000 0.264 90 L C -0.920 176.089 176.870 0.232 0.000 1.061 90 L CA -1.646 53.254 54.840 0.099 0.000 0.799 90 L CB 1.960 44.038 42.059 0.031 0.000 1.240 90 L HN 0.533 8.784 8.230 0.036 0.000 0.461 91 H N 1.963 121.067 119.070 0.057 0.000 2.604 91 H HA 0.097 4.767 4.556 0.189 0.000 0.306 91 H C -1.175 174.214 175.328 0.100 0.000 1.075 91 H CA -0.666 55.375 56.048 -0.012 0.000 1.357 91 H CB 1.411 30.935 29.762 -0.397 0.000 1.426 91 H HN -0.099 8.252 8.280 0.118 0.000 0.470 92 K N 7.385 127.764 120.400 -0.036 0.000 2.383 92 K HA -0.042 4.357 4.320 0.131 0.000 0.286 92 K C -1.347 175.346 176.600 0.156 0.000 1.051 92 K CA 0.133 56.468 56.287 0.078 0.000 0.974 92 K CB -0.912 31.625 32.500 0.062 0.000 0.968 92 K HN 0.417 8.564 8.250 -0.173 0.000 0.475 93 D N -3.562 116.968 120.400 0.217 0.000 3.126 93 D HA -0.343 4.375 4.640 0.131 0.000 0.208 93 D C -2.212 174.224 176.300 0.226 0.000 1.047 93 D CA 0.667 54.790 54.000 0.206 0.000 0.895 93 D CB -2.540 38.398 40.800 0.229 0.000 1.063 93 D HN 0.374 8.862 8.370 0.196 0.000 0.449 94 Y N 0.097 120.484 120.300 0.145 0.000 2.316 94 Y HA -0.037 4.745 4.550 0.083 -0.182 0.331 94 Y C -1.350 174.611 175.900 0.101 0.000 1.083 94 Y CA 0.224 58.388 58.100 0.107 0.000 1.206 94 Y CB 0.965 39.481 38.460 0.094 0.000 1.195 94 Y HN -0.730 7.750 8.280 0.333 0.000 0.497 95 S N 6.912 122.131 115.700 -0.802 0.000 2.588 95 S HA 0.314 4.497 4.470 -0.478 0.000 0.275 95 S C -1.923 172.290 174.600 -0.646 0.000 1.130 95 S CA -0.939 56.930 58.200 -0.551 0.000 0.855 95 S CB 3.964 67.048 63.200 -0.193 0.000 1.116 95 S HN -0.189 7.691 8.310 -0.718 0.000 0.472 96 A N 0.971 123.543 122.820 -0.413 0.000 2.485 96 A HA 0.752 4.941 4.320 -0.560 -0.205 0.292 96 A C 0.799 178.202 177.584 -0.302 0.000 1.147 96 A CA -1.428 50.362 52.037 -0.412 0.000 0.750 96 A CB 1.639 20.491 19.000 -0.247 0.000 1.331 96 A HN 0.385 8.367 8.150 -0.280 0.000 0.419 97 L N -0.046 120.885 121.223 -0.486 0.000 2.411 97 L HA -0.460 3.617 4.340 -0.437 0.000 0.234 97 L C 0.242 176.240 176.870 -1.453 0.000 1.140 97 L CA 2.198 56.619 54.840 -0.699 0.000 0.850 97 L CB -0.181 41.493 42.059 -0.642 0.000 0.970 97 L HN 0.469 8.399 8.230 -0.500 0.000 0.441 98 A N -4.920 116.851 122.820 -1.748 0.000 2.279 98 A HA 0.135 2.073 4.320 -3.970 0.000 0.303 98 A C -1.728 174.960 177.584 -1.493 0.000 1.108 98 A CA -1.015 49.638 52.037 -2.306 0.000 0.830 98 A CB 1.836 19.853 19.000 -1.639 0.000 1.106 98 A HN -0.371 7.058 8.150 -1.202 0.000 0.493 99 H N -0.741 117.713 119.070 -1.027 0.000 2.538 99 H HA 0.766 5.169 4.556 -0.571 -0.189 0.353 99 H C -0.572 174.425 175.328 -0.553 0.000 1.109 99 H CA -1.255 54.464 56.048 -0.548 0.000 1.192 99 H CB 2.933 32.611 29.762 -0.139 0.000 1.555 99 H HN 0.223 7.820 8.280 -1.138 0.000 0.518 100 H N 1.884 120.858 119.070 -0.161 0.000 2.529 100 H HA 0.289 4.860 4.556 0.024 0.000 0.348 100 H C 0.133 175.438 175.328 -0.039 0.000 1.152 100 H CA -0.965 55.044 56.048 -0.065 0.000 1.202 100 H CB 3.444 33.141 29.762 -0.107 0.000 1.562 100 H HN 0.651 8.635 8.280 -0.324 0.102 0.515 101 N N -1.476 117.265 118.700 0.068 0.000 2.725 101 N HA -0.370 4.141 4.740 -0.380 0.000 0.251 101 N C -1.401 173.954 175.510 -0.259 0.000 1.031 101 N CA 1.114 54.012 53.050 -0.254 0.000 0.720 101 N CB -0.638 37.673 38.487 -0.293 0.000 0.930 101 N HN 0.562 9.049 8.380 0.178 0.000 0.543 102 D N -1.300 119.009 120.400 -0.151 0.000 2.631 102 D HA 0.065 4.780 4.640 0.125 0.000 0.227 102 D C -1.901 174.260 176.300 -0.231 0.000 1.146 102 D CA -0.294 53.692 54.000 -0.023 0.000 1.009 102 D CB -0.673 40.210 40.800 0.139 0.000 1.057 102 D HN 0.069 8.359 8.370 -0.133 0.000 0.509 103 I N 1.322 121.663 120.570 -0.382 0.000 2.769 103 I HA 0.781 4.977 4.170 -0.206 -0.149 0.298 103 I C -2.915 173.109 176.117 -0.153 0.000 1.128 103 I CA -2.172 58.915 61.300 -0.354 0.000 1.031 103 I CB 4.199 41.768 38.000 -0.719 0.000 1.235 103 I HN -0.475 7.446 8.210 -0.407 0.046 0.423 104 A N 5.027 127.886 122.820 0.065 0.000 2.606 104 A HA 0.805 5.439 4.320 0.354 -0.101 0.293 104 A C -2.475 175.215 177.584 0.177 0.000 1.082 104 A CA -1.271 50.870 52.037 0.174 0.000 0.685 104 A CB 3.816 22.834 19.000 0.030 0.000 1.284 104 A HN 0.147 8.337 8.150 0.066 0.000 0.408 105 L N -1.080 120.214 121.223 0.119 0.000 2.386 105 L HA 0.796 5.378 4.340 0.142 -0.157 0.271 105 L C -1.589 175.321 176.870 0.067 0.000 0.993 105 L CA -1.332 53.586 54.840 0.130 0.000 0.819 105 L CB 4.115 46.242 42.059 0.112 0.000 1.294 105 L HN 0.454 8.741 8.230 0.095 0.000 0.414 106 L N 1.451 122.698 121.223 0.040 0.000 2.362 106 L HA 0.649 5.035 4.340 -0.196 -0.164 0.275 106 L C -1.650 175.066 176.870 -0.258 0.000 0.998 106 L CA -0.931 53.812 54.840 -0.161 0.000 0.820 106 L CB 2.986 44.899 42.059 -0.245 0.000 1.270 106 L HN 0.643 8.942 8.230 0.116 0.000 0.415 107 K N 3.859 123.964 120.400 -0.492 0.000 2.213 107 K HA 0.752 4.516 4.320 -1.257 -0.198 0.270 107 K C -0.941 175.351 176.600 -0.515 0.000 1.002 107 K CA -1.786 53.930 56.287 -0.951 0.000 0.868 107 K CB 2.461 34.283 32.500 -1.131 0.000 1.093 107 K HN 0.699 8.626 8.250 -0.360 0.106 0.454 108 I N 1.513 121.795 120.570 -0.479 0.000 2.498 108 I HA 1.025 5.284 4.170 -0.182 -0.198 0.301 108 I C -1.189 174.826 176.117 -0.169 0.000 0.984 108 I CA -2.254 58.866 61.300 -0.299 0.000 1.204 108 I CB 2.425 40.123 38.000 -0.502 0.000 1.362 108 I HN -0.027 7.829 8.210 -0.589 0.000 0.471 109 R N 3.320 123.851 120.500 0.052 0.000 2.771 109 R HA 0.466 4.859 4.340 0.088 0.000 0.274 109 R C -0.554 175.894 176.300 0.247 0.000 0.987 109 R CA -2.070 54.092 56.100 0.103 0.000 0.908 109 R CB 4.376 34.673 30.300 -0.004 0.000 1.213 109 R HN 0.396 8.728 8.270 0.104 0.000 0.468 110 R N 0.661 121.190 120.500 0.048 0.000 2.211 110 R HA -0.371 3.995 4.340 0.043 0.000 0.329 110 R C -0.690 175.697 176.300 0.146 0.000 0.985 110 R CA 1.352 57.497 56.100 0.075 0.000 1.039 110 R CB -0.506 29.839 30.300 0.075 0.000 0.784 110 R HN 0.357 8.653 8.270 0.043 0.000 0.425 111 c N -1.334 117.329 118.600 0.105 0.000 2.651 111 c HA 0.154 4.709 4.570 -0.025 0.000 0.416 111 c C 0.356 174.515 174.090 0.115 0.000 1.818 111 c CA -1.584 54.760 56.329 0.025 0.000 1.790 111 c CB 1.641 44.107 42.510 -0.074 0.000 2.048 111 c HN 0.079 8.352 8.230 0.072 0.000 0.470 112 A N 0.198 122.969 122.820 -0.082 0.000 2.406 112 A HA -0.077 4.440 4.320 0.328 0.000 0.243 112 A C -0.867 176.783 177.584 0.109 0.000 1.082 112 A CA 0.711 52.787 52.037 0.066 0.000 0.786 112 A CB 0.743 19.709 19.000 -0.056 0.000 1.029 112 A HN 0.155 8.066 8.150 -0.238 0.096 0.495 113 Q N -0.719 119.164 119.800 0.139 0.000 2.375 113 Q HA 0.396 4.783 4.340 0.080 0.000 0.271 113 Q C -2.643 173.412 176.000 0.091 0.000 1.074 113 Q CA -2.971 52.891 55.803 0.099 0.000 0.808 113 Q CB 1.557 30.352 28.738 0.094 0.000 1.327 113 Q HN -0.088 8.290 8.270 0.181 0.000 0.441 114 P HA 0.165 4.790 4.420 0.085 -0.154 0.279 114 P C -1.311 176.030 177.300 0.069 0.000 1.239 114 P CA -0.629 62.516 63.100 0.075 0.000 0.789 114 P CB 1.027 32.767 31.700 0.067 0.000 0.933 115 S N 3.781 119.521 115.700 0.068 0.000 2.929 115 S HA 0.408 4.907 4.470 0.050 0.000 0.311 115 S C -0.712 173.916 174.600 0.047 0.000 1.213 115 S CA -1.077 57.156 58.200 0.056 0.000 0.908 115 S CB 2.098 65.334 63.200 0.061 0.000 1.287 115 S HN 0.054 8.409 8.310 0.074 0.000 0.594 116 R N -2.476 118.045 120.500 0.036 0.000 2.317 116 R HA 0.165 4.520 4.340 0.024 0.000 0.208 116 R C -0.005 176.301 176.300 0.010 0.000 0.914 116 R CA 1.221 57.334 56.100 0.022 0.000 1.060 116 R CB 0.357 30.666 30.300 0.015 0.000 1.015 116 R HN 0.307 8.599 8.270 0.036 0.000 0.498 117 T N -3.848 110.721 114.554 0.024 0.000 3.043 117 T HA 0.234 4.573 4.350 -0.018 0.000 0.272 117 T C -0.981 173.741 174.700 0.037 0.000 0.990 117 T CA -0.027 62.083 62.100 0.017 0.000 0.897 117 T CB 1.566 70.456 68.868 0.037 0.000 1.111 117 T HN 0.020 8.226 8.240 0.040 0.059 0.529 118 I N 2.151 122.756 120.570 0.059 0.000 2.468 118 I HA 0.513 4.931 4.170 0.095 -0.191 0.284 118 I C -2.643 173.538 176.117 0.107 0.000 1.038 118 I CA -0.831 60.525 61.300 0.093 0.000 1.083 118 I CB 1.842 39.913 38.000 0.119 0.000 1.223 118 I HN -0.491 7.642 8.210 0.056 0.110 0.443 119 Q N 7.733 127.623 119.800 0.151 0.000 2.456 119 Q HA 0.411 4.852 4.340 0.168 0.000 0.284 119 Q C -2.308 173.887 176.000 0.325 0.000 1.061 119 Q CA -1.811 54.126 55.803 0.224 0.000 0.799 119 Q CB 4.808 33.707 28.738 0.268 0.000 1.445 119 Q HN 0.576 8.821 8.270 0.154 0.117 0.411 120 T N -0.801 113.906 114.554 0.254 0.000 2.881 120 T HA 0.293 4.903 4.350 0.233 -0.119 0.278 120 T C -0.757 174.032 174.700 0.150 0.000 0.982 120 T CA -1.957 60.264 62.100 0.202 0.000 0.989 120 T CB 1.317 70.245 68.868 0.099 0.000 1.058 120 T HN 0.035 8.393 8.240 0.196 0.000 0.529 121 I N -0.709 119.830 120.570 -0.052 0.000 2.750 121 I HA 0.291 4.075 4.170 -0.644 0.000 0.308 121 I C -1.495 174.476 176.117 -0.244 0.000 1.016 121 I CA -2.130 58.894 61.300 -0.460 0.000 1.098 121 I CB 3.655 41.167 38.000 -0.813 0.000 1.279 121 I HN -0.071 8.140 8.210 0.001 0.000 0.454 122 C N 5.322 124.464 119.300 -0.263 0.000 2.382 122 C HA 0.255 4.657 4.460 -0.096 0.000 0.363 122 C C -0.963 173.956 174.990 -0.118 0.000 1.213 122 C CA -0.116 58.817 59.018 -0.142 0.000 2.363 122 C CB 1.096 28.765 27.740 -0.119 0.000 2.397 122 C HN -0.110 7.898 8.230 -0.370 0.000 0.573 123 L N 1.604 122.786 121.223 -0.069 0.000 2.360 123 L HA 0.343 4.655 4.340 -0.047 0.000 0.271 123 L C -0.851 175.997 176.870 -0.037 0.000 1.057 123 L CA -2.626 52.188 54.840 -0.044 0.000 0.803 123 L CB -0.139 41.907 42.059 -0.023 0.000 1.207 123 L HN 0.235 8.431 8.230 -0.057 0.000 0.445 124 P HA 0.060 4.469 4.420 -0.018 0.000 0.277 124 P C -1.341 175.955 177.300 -0.006 0.000 1.276 124 P CA -0.901 62.193 63.100 -0.011 0.000 0.788 124 P CB 0.787 32.490 31.700 0.005 0.000 1.114 125 S N -1.930 113.772 115.700 0.004 0.000 2.654 125 S HA 0.124 4.596 4.470 0.002 0.000 0.283 125 S C 0.329 174.938 174.600 0.015 0.000 1.180 125 S CA -0.993 57.213 58.200 0.010 0.000 1.021 125 S CB 1.723 64.935 63.200 0.019 0.000 1.018 125 S HN 0.089 8.405 8.310 0.010 0.000 0.532 126 M N 1.812 121.423 119.600 0.018 0.000 2.234 126 M HA -0.468 3.927 4.480 -0.142 0.000 0.409 126 M C 0.356 176.721 176.300 0.110 0.000 1.378 126 M CA 1.691 57.005 55.300 0.022 0.000 0.815 126 M CB -1.218 31.480 32.600 0.163 0.000 1.971 126 M HN 0.413 8.716 8.290 0.022 0.000 0.506 127 Y N -1.663 118.617 120.300 -0.033 0.000 3.220 127 Y HA -0.522 4.097 4.550 0.022 -0.056 0.214 127 Y C -1.024 174.904 175.900 0.048 0.000 1.166 127 Y CA 1.455 59.520 58.100 -0.057 0.000 1.264 127 Y CB -3.334 34.975 38.460 -0.252 0.000 1.324 127 Y HN 0.352 8.192 8.280 -0.733 0.000 0.586 128 N N -0.606 118.178 118.700 0.140 0.000 2.408 128 N HA 0.124 4.937 4.740 0.122 0.000 0.280 128 N C -1.453 174.117 175.510 0.100 0.000 1.002 128 N CA -0.580 52.536 53.050 0.110 0.000 0.907 128 N CB 1.933 40.460 38.487 0.066 0.000 1.161 128 N HN -0.500 7.906 8.380 0.088 0.027 0.488 129 D N 5.939 126.401 120.400 0.102 0.000 2.477 129 D HA 0.377 5.050 4.640 0.056 0.000 0.234 129 D C -2.118 174.207 176.300 0.041 0.000 1.048 129 D CA -1.953 52.093 54.000 0.076 0.000 0.959 129 D CB 2.251 43.117 40.800 0.109 0.000 1.408 129 D HN 0.027 8.463 8.370 0.109 0.000 0.496 130 P HA -0.068 4.339 4.420 -0.021 0.000 0.271 130 P C -0.722 176.572 177.300 -0.010 0.000 1.238 130 P CA 0.138 63.229 63.100 -0.015 0.000 0.794 130 P CB 0.821 32.499 31.700 -0.038 0.000 0.959 131 Q N -2.244 117.518 119.800 -0.064 0.000 2.212 131 Q HA 0.220 4.560 4.340 0.000 0.000 0.238 131 Q C 0.733 176.652 176.000 -0.134 0.000 0.955 131 Q CA -1.258 54.479 55.803 -0.111 0.000 0.906 131 Q CB 1.574 30.162 28.738 -0.250 0.000 1.215 131 Q HN 0.188 8.406 8.270 -0.088 0.000 0.478 132 F N -2.131 117.805 119.950 -0.023 0.000 2.545 132 F HA -0.498 4.043 4.527 -0.062 -0.051 0.348 132 F C 0.617 176.389 175.800 -0.047 0.000 1.163 132 F CA 0.750 58.722 58.000 -0.047 0.000 1.331 132 F CB -0.066 38.905 39.000 -0.048 0.000 1.138 132 F HN 0.002 8.360 8.300 0.097 0.000 0.602 133 G N 2.538 111.339 108.800 0.001 0.000 2.397 133 G HA2 -0.371 3.582 3.960 -0.011 0.000 0.211 133 G HA3 -0.371 3.482 3.960 -0.178 0.000 0.211 133 G C -0.663 174.181 174.900 -0.093 0.000 1.077 133 G CA 0.026 45.080 45.100 -0.077 0.000 0.649 133 G HN 0.898 9.119 8.290 0.071 0.111 0.511 134 T N 5.280 119.768 114.554 -0.110 0.000 2.939 134 T HA -0.332 3.963 4.350 -0.092 0.000 0.312 134 T C -0.735 173.917 174.700 -0.081 0.000 1.064 134 T CA 2.329 64.375 62.100 -0.091 0.000 1.136 134 T CB 0.321 69.139 68.868 -0.084 0.000 1.035 134 T HN -0.554 7.530 8.240 -0.136 0.074 0.538 135 S N 4.601 120.257 115.700 -0.075 0.000 2.457 135 S HA 0.522 5.104 4.470 -0.084 -0.163 0.289 135 S C -0.293 174.263 174.600 -0.074 0.000 1.163 135 S CA -0.093 58.062 58.200 -0.075 0.000 1.078 135 S CB 0.949 64.111 63.200 -0.063 0.000 0.987 135 S HN 0.058 8.326 8.310 -0.070 0.000 0.482 136 c N 4.581 123.128 118.600 -0.089 0.000 2.848 136 c HA 0.535 5.136 4.570 -0.066 -0.070 0.317 136 c C -1.544 172.500 174.090 -0.077 0.000 1.260 136 c CA -1.561 54.715 56.329 -0.088 0.000 1.656 136 c CB 4.357 46.788 42.510 -0.133 0.000 2.174 136 c HN 0.986 9.154 8.230 -0.102 0.000 0.479 137 E N -0.753 119.420 120.200 -0.046 0.000 2.227 137 E HA 1.007 5.471 4.350 -0.048 -0.143 0.268 137 E C -1.030 175.563 176.600 -0.012 0.000 0.907 137 E CA -2.285 54.097 56.400 -0.028 0.000 0.786 137 E CB 2.759 32.460 29.700 0.001 0.000 1.191 137 E HN 0.643 8.984 8.360 -0.031 0.000 0.411 138 I N -4.702 115.859 120.570 -0.015 0.000 2.740 138 I HA 1.078 5.496 4.170 0.065 -0.209 0.303 138 I C -1.387 174.717 176.117 -0.023 0.000 1.044 138 I CA -2.515 58.801 61.300 0.027 0.000 1.064 138 I CB 3.508 41.549 38.000 0.069 0.000 1.249 138 I HN 0.273 8.463 8.210 -0.033 0.000 0.433 139 T N 1.232 115.762 114.554 -0.040 0.000 2.864 139 T HA 0.632 4.957 4.350 -0.251 -0.125 0.299 139 T C -1.373 173.100 174.700 -0.378 0.000 1.166 139 T CA -2.054 59.897 62.100 -0.249 0.000 1.007 139 T CB 2.351 71.033 68.868 -0.309 0.000 1.219 139 T HN -0.225 8.045 8.240 0.050 0.000 0.506 140 G N 1.478 109.884 108.800 -0.657 0.000 2.356 140 G HA2 0.133 3.501 3.960 -0.986 0.000 0.300 140 G HA3 0.133 4.116 3.960 -0.137 -0.106 0.300 140 G C -2.208 172.368 174.900 -0.541 0.000 1.331 140 G CA 0.426 45.189 45.100 -0.561 0.000 0.905 140 G HN -0.375 7.494 8.290 -0.702 0.000 0.587 141 F N 0.366 120.193 119.950 -0.204 0.000 2.750 141 F HA 0.327 4.717 4.527 -0.229 0.000 0.297 141 F C 0.463 176.028 175.800 -0.391 0.000 1.138 141 F CA -1.242 56.563 58.000 -0.325 0.000 1.346 141 F CB 0.109 38.748 39.000 -0.602 0.000 0.965 141 F HN 0.495 8.832 8.300 0.062 0.000 0.514 142 G N -0.680 108.023 108.800 -0.160 0.000 2.580 142 G HA2 0.103 3.639 3.960 -0.705 0.000 0.278 142 G HA3 0.103 4.115 3.960 -0.132 -0.132 0.278 142 G C -0.915 173.984 174.900 -0.002 0.000 1.212 142 G CA -0.651 44.308 45.100 -0.234 0.000 0.939 142 G HN -0.410 7.988 8.290 -0.107 -0.172 0.513 143 K N -0.814 119.681 120.400 0.158 0.000 2.611 143 K HA -0.410 4.069 4.320 0.265 0.000 0.280 143 K C -0.286 176.372 176.600 0.097 0.000 0.964 143 K CA 2.072 58.480 56.287 0.202 0.000 1.029 143 K CB 0.203 32.831 32.500 0.212 0.000 0.862 143 K HN -0.054 8.311 8.250 0.190 0.000 0.501 144 E N -1.150 119.101 120.200 0.085 0.000 2.460 144 E HA 0.174 4.798 4.350 0.013 -0.267 0.200 144 E C -0.575 176.051 176.600 0.043 0.000 1.011 144 E CA 0.621 57.046 56.400 0.042 0.000 0.912 144 E CB 1.467 31.196 29.700 0.048 0.000 0.953 144 E HN -0.258 8.336 8.360 0.104 -0.171 0.494 145 A N -2.843 120.013 122.820 0.060 0.000 2.547 145 A HA 0.364 4.715 4.320 0.051 0.000 0.297 145 A C -0.852 176.776 177.584 0.074 0.000 1.056 145 A CA -0.605 51.467 52.037 0.058 0.000 0.688 145 A CB 2.074 21.105 19.000 0.053 0.000 1.282 145 A HN -0.828 7.394 8.150 0.076 -0.026 0.400 146 S N 1.169 116.913 115.700 0.073 0.000 2.474 146 S HA -0.214 4.314 4.470 0.096 0.000 0.235 146 S C 0.989 175.642 174.600 0.088 0.000 0.997 146 S CA 2.698 60.948 58.200 0.083 0.000 0.949 146 S CB -0.000 63.243 63.200 0.073 0.000 0.766 146 S HN 0.637 8.985 8.310 0.064 0.000 0.517 147 T N -3.639 110.964 114.554 0.083 0.000 3.129 147 T HA -0.097 4.310 4.350 0.096 0.000 0.251 147 T C 0.220 174.996 174.700 0.128 0.000 1.117 147 T CA -0.354 61.803 62.100 0.096 0.000 1.034 147 T CB -0.301 68.616 68.868 0.082 0.000 0.968 147 T HN -0.439 7.803 8.240 0.073 0.042 0.526 148 D N 3.065 123.526 120.400 0.101 0.000 2.339 148 D HA 0.021 4.696 4.640 0.057 0.000 0.245 148 D C -0.374 175.981 176.300 0.091 0.000 1.115 148 D CA -0.297 53.736 54.000 0.055 0.000 0.917 148 D CB 1.205 42.003 40.800 -0.003 0.000 1.192 148 D HN -0.411 7.849 8.370 0.091 0.163 0.428 149 Y N -3.798 116.503 120.300 0.002 0.000 2.500 149 Y HA 0.102 4.628 4.550 -0.039 0.000 0.246 149 Y C -1.569 174.266 175.900 -0.109 0.000 1.146 149 Y CA -0.365 57.710 58.100 -0.042 0.000 1.230 149 Y CB 0.288 38.729 38.460 -0.032 0.000 1.214 149 Y HN -0.097 7.872 8.280 -0.518 0.000 0.526 150 L N -1.627 119.350 121.223 -0.411 0.000 2.279 150 L HA 0.215 4.346 4.340 -0.349 0.000 0.262 150 L C -1.284 175.500 176.870 -0.144 0.000 1.019 150 L CA -1.529 53.108 54.840 -0.338 0.000 0.823 150 L CB 2.179 44.053 42.059 -0.307 0.000 1.358 150 L HN -0.830 7.086 8.230 -0.432 0.055 0.432 151 Y N -1.108 119.171 120.300 -0.034 0.000 2.487 151 Y HA 0.385 4.950 4.550 0.024 0.000 0.337 151 Y C -1.709 174.194 175.900 0.006 0.000 1.076 151 Y CA -3.739 54.364 58.100 0.006 0.000 1.115 151 Y CB 0.206 38.670 38.460 0.008 0.000 1.235 151 Y HN 0.028 8.267 8.280 -0.068 0.000 0.468 152 P HA 0.047 4.550 4.420 0.138 0.000 0.272 152 P C -1.453 175.952 177.300 0.175 0.000 1.240 152 P CA -0.656 62.562 63.100 0.197 0.000 0.791 152 P CB 1.340 33.212 31.700 0.286 0.000 0.978 153 E N -2.698 117.573 120.200 0.118 0.000 2.452 153 E HA -0.009 4.326 4.350 -0.024 0.000 0.197 153 E C -0.291 176.407 176.600 0.164 0.000 1.022 153 E CA 1.010 57.442 56.400 0.053 0.000 0.890 153 E CB 0.764 30.459 29.700 -0.009 0.000 0.918 153 E HN 0.412 8.831 8.360 0.098 0.000 0.496 154 Q N -0.917 119.027 119.800 0.239 0.000 2.306 154 Q HA 0.333 4.959 4.340 0.257 -0.132 0.265 154 Q C -0.464 175.737 176.000 0.335 0.000 1.022 154 Q CA -1.414 54.546 55.803 0.263 0.000 0.853 154 Q CB 2.142 30.908 28.738 0.047 0.000 1.327 154 Q HN -0.568 7.813 8.270 0.244 0.036 0.449 155 L N 5.552 126.838 121.223 0.106 0.000 2.453 155 L HA 0.024 3.842 4.340 -0.871 0.000 0.272 155 L C -1.228 175.516 176.870 -0.211 0.000 1.182 155 L CA 0.605 55.194 54.840 -0.418 0.000 0.858 155 L CB 0.978 42.713 42.059 -0.541 0.000 1.120 155 L HN 0.100 8.420 8.230 0.150 0.000 0.474 156 K N 4.294 124.479 120.400 -0.359 0.000 2.306 156 K HA 0.926 5.229 4.320 -0.297 -0.162 0.236 156 K C -1.457 174.949 176.600 -0.325 0.000 1.013 156 K CA -1.882 54.207 56.287 -0.331 0.000 0.857 156 K CB 3.723 36.002 32.500 -0.369 0.000 1.214 156 K HN -0.132 7.803 8.250 -0.526 0.000 0.449 157 M N -0.753 118.690 119.600 -0.262 0.000 2.578 157 M HA 0.808 5.332 4.480 -0.199 -0.164 0.276 157 M C -2.396 173.810 176.300 -0.156 0.000 1.245 157 M CA -0.266 54.916 55.300 -0.197 0.000 0.871 157 M CB 4.731 37.230 32.600 -0.169 0.000 1.722 157 M HN 0.315 8.438 8.290 -0.279 0.000 0.473 158 T N 0.916 115.403 114.554 -0.111 0.000 2.769 158 T HA 0.434 4.724 4.350 -0.099 0.000 0.306 158 T C -2.562 172.096 174.700 -0.070 0.000 1.400 158 T CA -0.940 61.104 62.100 -0.093 0.000 1.007 158 T CB 2.707 71.521 68.868 -0.090 0.000 1.392 158 T HN 0.412 8.596 8.240 -0.093 0.000 0.500 159 V N 3.100 122.974 119.914 -0.067 0.000 2.581 159 V HA 0.695 4.931 4.120 -0.063 -0.154 0.303 159 V C -1.626 174.422 176.094 -0.076 0.000 1.041 159 V CA -0.716 61.544 62.300 -0.066 0.000 0.907 159 V CB 2.407 34.194 31.823 -0.060 0.000 0.994 159 V HN 0.400 8.548 8.190 -0.070 0.000 0.442 160 V N 5.775 125.636 119.914 -0.089 0.000 3.159 160 V HA 0.346 4.400 4.120 -0.110 0.000 0.308 160 V C -2.507 173.516 176.094 -0.119 0.000 1.190 160 V CA -2.228 60.009 62.300 -0.105 0.000 1.037 160 V CB 5.306 37.077 31.823 -0.086 0.000 1.060 160 V HN 0.886 9.021 8.190 -0.092 0.000 0.437 161 K N 2.405 122.729 120.400 -0.126 0.000 2.156 161 K HA 0.774 5.225 4.320 -0.101 -0.191 0.250 161 K C -0.822 175.718 176.600 -0.100 0.000 0.955 161 K CA -2.330 53.894 56.287 -0.106 0.000 0.855 161 K CB 3.175 35.619 32.500 -0.092 0.000 1.101 161 K HN 0.628 8.688 8.250 -0.145 0.103 0.434 162 L N 0.715 121.892 121.223 -0.078 0.000 2.380 162 L HA 0.139 4.542 4.340 -0.096 -0.120 0.273 162 L C 0.277 177.152 176.870 0.008 0.000 1.138 162 L CA 0.175 54.980 54.840 -0.058 0.000 0.832 162 L CB 0.088 42.124 42.059 -0.039 0.000 1.124 162 L HN 0.174 8.359 8.230 -0.074 0.000 0.454 163 I N -3.072 117.490 120.570 -0.013 0.000 3.217 163 I HA 0.474 4.688 4.170 0.074 0.000 0.308 163 I C -1.243 174.826 176.117 -0.080 0.000 1.091 163 I CA -2.045 59.252 61.300 -0.006 0.000 1.013 163 I CB 2.615 40.596 38.000 -0.031 0.000 1.250 163 I HN 0.387 8.568 8.210 -0.048 0.000 0.496 164 S N -1.731 113.844 115.700 -0.209 0.000 2.652 164 S HA 0.140 4.489 4.470 -0.200 0.000 0.270 164 S C 0.888 175.320 174.600 -0.280 0.000 1.243 164 S CA -1.051 56.972 58.200 -0.294 0.000 0.999 164 S CB 1.701 64.581 63.200 -0.533 0.000 0.973 164 S HN 0.314 8.475 8.310 -0.247 0.000 0.544 165 H N 2.968 121.984 119.070 -0.090 0.000 2.363 165 H HA -0.189 4.352 4.556 -0.025 0.000 0.301 165 H C 2.377 177.645 175.328 -0.100 0.000 1.074 165 H CA 4.848 60.865 56.048 -0.051 0.000 1.354 165 H CB -0.103 29.653 29.762 -0.011 0.000 1.397 165 H HN 0.730 9.017 8.280 0.012 0.000 0.516 166 R N -0.917 119.570 120.500 -0.021 0.000 2.096 166 R HA -0.348 3.965 4.340 -0.046 0.000 0.240 166 R C 2.241 178.427 176.300 -0.189 0.000 1.139 166 R CA 3.297 59.343 56.100 -0.091 0.000 0.952 166 R CB -0.758 29.471 30.300 -0.118 0.000 0.854 166 R HN 0.476 8.746 8.270 -0.000 0.000 0.436 167 E N -1.306 118.731 120.200 -0.273 0.000 2.072 167 E HA -0.272 3.823 4.350 -0.426 0.000 0.191 167 E C 2.035 178.208 176.600 -0.713 0.000 0.985 167 E CA 2.741 58.871 56.400 -0.449 0.000 0.801 167 E CB -0.056 29.421 29.700 -0.372 0.000 0.750 167 E HN -0.626 7.496 8.360 -0.263 0.080 0.452 168 c N -0.849 117.504 118.600 -0.413 0.000 2.450 168 c HA -0.256 4.117 4.570 -0.328 0.000 0.279 168 c C 0.020 174.048 174.090 -0.104 0.000 1.335 168 c CA 1.657 57.842 56.329 -0.239 0.000 1.749 168 c CB -0.928 41.571 42.510 -0.019 0.000 1.963 168 c HN -0.205 7.859 8.230 -0.278 0.000 0.501 169 Q N -0.072 119.686 119.800 -0.069 0.000 2.534 169 Q HA 0.146 4.756 4.340 0.107 -0.206 0.223 169 Q C 0.622 176.601 176.000 -0.035 0.000 1.239 169 Q CA -0.761 55.057 55.803 0.024 0.000 0.936 169 Q CB -1.662 27.111 28.738 0.058 0.000 1.457 169 Q HN 0.176 8.287 8.270 -0.096 0.102 0.547 170 H N 1.018 120.149 119.070 0.102 0.000 2.345 170 H HA -0.421 4.151 4.556 0.026 0.000 0.343 170 H C -1.024 174.336 175.328 0.052 0.000 0.897 170 H CA 1.264 57.350 56.048 0.063 0.000 1.135 170 H CB -1.123 28.661 29.762 0.036 0.000 1.496 170 H HN 0.084 8.595 8.280 0.384 0.000 0.362 171 Y N -1.722 118.344 120.300 -0.390 0.000 2.888 171 Y HA 0.463 4.881 4.550 -0.573 -0.212 0.125 171 Y C 0.407 176.085 175.900 -0.369 0.000 0.880 171 Y CA -1.080 56.706 58.100 -0.523 0.000 1.860 171 Y CB 2.229 40.388 38.460 -0.502 0.000 1.224 171 Y HN -0.565 7.721 8.280 0.011 0.000 0.288 172 Y N -4.223 116.193 120.300 0.192 0.000 2.527 172 Y HA 0.100 4.747 4.550 0.161 0.000 0.247 172 Y C 0.135 176.119 175.900 0.139 0.000 1.138 172 Y CA -1.060 57.147 58.100 0.177 0.000 1.228 172 Y CB 1.774 40.384 38.460 0.250 0.000 1.252 172 Y HN -0.212 8.161 8.280 0.154 0.000 0.531 173 G N 0.377 109.309 108.800 0.219 0.000 2.614 173 G HA2 -0.505 3.703 3.960 0.105 0.000 0.303 173 G HA3 -0.505 3.537 3.960 0.137 0.000 0.303 173 G C 0.409 175.406 174.900 0.163 0.000 1.270 173 G CA 1.439 46.629 45.100 0.150 0.000 0.988 173 G HN -0.561 7.828 8.290 0.165 0.000 0.551 174 S N 1.147 116.925 115.700 0.130 0.000 2.650 174 S HA -0.058 4.486 4.470 0.124 0.000 0.219 174 S C 0.298 174.985 174.600 0.145 0.000 0.960 174 S CA 0.689 58.961 58.200 0.120 0.000 0.925 174 S CB -0.374 62.871 63.200 0.074 0.000 0.775 174 S HN 0.268 8.643 8.310 0.108 0.000 0.525 175 E N 0.549 120.855 120.200 0.176 0.000 2.268 175 E HA -0.203 4.205 4.350 0.097 0.000 0.195 175 E C -0.679 176.072 176.600 0.252 0.000 0.995 175 E CA 1.528 58.016 56.400 0.147 0.000 0.836 175 E CB 0.330 30.087 29.700 0.096 0.000 0.763 175 E HN -0.230 8.172 8.360 0.202 0.079 0.491 176 V N -0.281 119.820 119.914 0.311 0.000 2.432 176 V HA -0.007 4.343 4.120 0.383 0.000 0.275 176 V C -0.651 175.599 176.094 0.261 0.000 1.043 176 V CA 0.174 62.672 62.300 0.330 0.000 0.925 176 V CB 0.622 32.642 31.823 0.329 0.000 0.985 176 V HN -0.897 7.433 8.190 0.296 0.037 0.466 177 T N 3.340 118.046 114.554 0.254 0.000 2.905 177 T HA 0.411 4.846 4.350 0.141 0.000 0.283 177 T C 0.873 175.650 174.700 0.129 0.000 1.031 177 T CA -2.139 60.068 62.100 0.178 0.000 1.002 177 T CB 2.223 71.203 68.868 0.187 0.000 1.200 177 T HN -0.257 8.151 8.240 0.280 0.000 0.560 178 T N -4.641 109.927 114.554 0.024 0.000 3.025 178 T HA -0.232 3.912 4.350 -0.344 0.000 0.270 178 T C 1.093 175.771 174.700 -0.037 0.000 1.126 178 T CA 2.796 64.842 62.100 -0.091 0.000 1.105 178 T CB -0.566 68.284 68.868 -0.031 0.000 0.884 178 T HN 0.241 8.501 8.240 0.033 0.000 0.522 179 K N 0.532 120.968 120.400 0.060 0.000 2.387 179 K HA 0.146 4.401 4.320 -0.108 0.000 0.198 179 K C -1.508 175.188 176.600 0.161 0.000 1.022 179 K CA -0.021 56.308 56.287 0.070 0.000 1.128 179 K CB 0.284 32.885 32.500 0.169 0.000 0.853 179 K HN -0.642 7.605 8.250 0.110 0.069 0.523 180 M N -2.028 117.673 119.600 0.169 0.000 2.644 180 M HA 0.705 5.444 4.480 0.176 -0.152 0.304 180 M C -1.777 174.642 176.300 0.199 0.000 1.215 180 M CA -0.881 54.532 55.300 0.190 0.000 0.871 180 M CB 5.168 37.894 32.600 0.210 0.000 1.740 180 M HN -0.314 7.905 8.290 0.173 0.176 0.464 181 L N -2.922 118.381 121.223 0.133 0.000 2.354 181 L HA 0.499 4.810 4.340 -0.050 0.000 0.264 181 L C -1.829 175.085 176.870 0.074 0.000 1.008 181 L CA -1.485 53.385 54.840 0.049 0.000 0.819 181 L CB 4.720 46.802 42.059 0.039 0.000 1.339 181 L HN 0.382 8.699 8.230 0.145 0.000 0.420 182 c N -0.226 118.370 118.600 -0.006 0.000 2.507 182 c HA 1.045 5.923 4.570 0.158 -0.213 0.319 182 c C -1.198 172.913 174.090 0.036 0.000 1.208 182 c CA -1.260 55.110 56.329 0.069 0.000 1.619 182 c CB 2.627 45.158 42.510 0.035 0.000 2.230 182 c HN 0.836 8.995 8.230 -0.118 0.000 0.492 183 A N 2.583 125.461 122.820 0.096 0.000 2.455 183 A HA 1.089 5.515 4.320 -0.065 -0.144 0.300 183 A C -2.562 175.029 177.584 0.011 0.000 1.040 183 A CA -1.015 51.004 52.037 -0.030 0.000 0.697 183 A CB 3.461 22.325 19.000 -0.226 0.000 1.265 183 A HN 0.196 8.487 8.150 0.235 0.000 0.407 184 A N 1.641 124.402 122.820 -0.098 0.000 4.238 184 A HA 0.398 4.668 4.320 -0.083 0.000 0.196 184 A C -0.707 176.690 177.584 -0.312 0.000 0.732 184 A CA -0.472 51.437 52.037 -0.213 0.000 0.721 184 A CB 2.119 20.816 19.000 -0.504 0.000 1.642 184 A HN 0.581 8.654 8.150 -0.129 0.000 0.861 185 Q N -0.540 119.090 119.800 -0.283 0.000 2.240 185 Q HA -0.419 3.931 4.340 0.017 0.000 0.245 185 Q C -0.842 175.160 176.000 0.003 0.000 0.905 185 Q CA 0.681 56.433 55.803 -0.086 0.000 1.106 185 Q CB -1.893 26.836 28.738 -0.016 0.000 1.262 185 Q HN 0.515 8.642 8.270 -0.239 0.000 0.580 186 W N -8.006 113.288 121.300 -0.011 0.000 7.062 186 W HA -0.295 4.355 4.660 -0.017 0.000 0.409 186 W C -0.470 176.040 176.519 -0.015 0.000 1.561 186 W CA 0.127 57.461 57.345 -0.019 0.000 1.149 186 W CB -2.727 26.712 29.460 -0.034 0.000 2.750 186 W HN 0.064 7.649 8.180 -0.990 0.000 1.626 187 K N -2.999 117.442 120.400 0.069 0.000 2.287 187 K HA 0.193 4.560 4.320 0.078 0.000 0.199 187 K C 0.425 177.041 176.600 0.028 0.000 1.061 187 K CA 0.162 56.479 56.287 0.050 0.000 0.976 187 K CB 1.820 34.327 32.500 0.012 0.000 0.898 187 K HN -0.374 8.120 8.250 -0.023 -0.258 0.492 188 T N -2.166 112.388 114.554 0.001 0.000 2.924 188 T HA 0.391 4.889 4.350 -0.001 -0.149 0.291 188 T C -2.273 172.434 174.700 0.012 0.000 1.045 188 T CA -1.413 60.683 62.100 -0.007 0.000 1.015 188 T CB 2.557 71.401 68.868 -0.040 0.000 1.103 188 T HN -0.600 7.626 8.240 -0.023 0.000 0.496 189 D N 1.684 122.098 120.400 0.023 0.000 2.827 189 D HA 0.209 4.886 4.640 0.062 0.000 0.336 189 D C -2.004 174.328 176.300 0.054 0.000 1.374 189 D CA -0.888 53.146 54.000 0.057 0.000 0.794 189 D CB 2.154 43.008 40.800 0.090 0.000 1.364 189 D HN -0.407 7.967 8.370 0.006 0.000 0.464 190 S N -1.802 113.945 115.700 0.078 0.000 2.654 190 S HA 0.268 4.860 4.470 0.043 -0.097 0.283 190 S C -1.573 173.052 174.600 0.042 0.000 1.180 190 S CA -0.600 57.635 58.200 0.057 0.000 1.021 190 S CB 1.583 64.822 63.200 0.066 0.000 1.018 190 S HN 0.274 8.645 8.310 0.102 0.000 0.532 191 c N -0.996 117.629 118.600 0.042 0.000 3.335 191 c HA 0.294 4.903 4.570 0.066 0.000 0.356 191 c C -1.408 172.731 174.090 0.081 0.000 1.570 191 c CA -0.894 55.474 56.329 0.065 0.000 1.271 191 c CB 3.397 45.952 42.510 0.075 0.000 1.873 191 c HN 0.401 8.959 8.230 0.036 -0.306 0.439 192 Q N 1.871 121.745 119.800 0.123 0.000 2.283 192 Q HA -0.338 4.096 4.340 0.156 0.000 0.301 192 Q C 0.687 176.782 176.000 0.159 0.000 1.063 192 Q CA 2.207 58.113 55.803 0.172 0.000 0.952 192 Q CB 0.579 29.452 28.738 0.226 0.000 1.166 192 Q HN 0.662 9.007 8.270 0.125 0.000 0.381 193 G N 6.120 114.978 108.800 0.096 0.000 2.232 193 G HA2 -0.319 3.601 3.960 -0.066 0.000 0.226 193 G HA3 -0.319 3.201 3.960 -0.734 0.000 0.226 193 G C -0.212 174.674 174.900 -0.023 0.000 0.996 193 G CA 0.528 45.518 45.100 -0.183 0.000 0.626 193 G HN 0.870 9.239 8.290 0.133 0.000 0.509 194 D N 0.708 121.126 120.400 0.031 0.000 2.354 194 D HA 0.050 4.769 4.640 0.131 0.000 0.209 194 D C 0.143 176.501 176.300 0.097 0.000 1.015 194 D CA 0.786 54.836 54.000 0.083 0.000 0.867 194 D CB 0.749 41.583 40.800 0.056 0.000 0.933 194 D HN 0.125 8.427 8.370 0.040 0.092 0.520 195 S N -0.903 114.837 115.700 0.067 0.000 2.571 195 S HA -0.548 4.118 4.470 0.079 -0.149 0.298 195 S C 1.143 175.736 174.600 -0.011 0.000 1.280 195 S CA 2.672 60.903 58.200 0.051 0.000 1.052 195 S CB 0.177 63.406 63.200 0.048 0.000 0.799 195 S HN -0.341 8.013 8.310 0.073 0.000 0.501 196 G N 4.073 112.876 108.800 0.005 0.000 2.267 196 G HA2 -0.484 3.527 3.960 0.003 0.000 0.257 196 G HA3 -0.484 3.556 3.960 -0.061 -0.117 0.257 196 G C -0.215 174.729 174.900 0.074 0.000 0.998 196 G CA 0.301 45.401 45.100 -0.001 0.000 0.620 196 G HN 0.765 9.077 8.290 0.036 0.000 0.529 197 G N 0.669 109.563 108.800 0.157 0.000 2.588 197 G HA2 0.407 4.569 3.960 0.229 0.000 0.281 197 G HA3 0.407 4.630 3.960 0.438 0.000 0.281 197 G C -2.751 172.304 174.900 0.259 0.000 1.236 197 G CA -1.960 43.311 45.100 0.284 0.000 0.969 197 G HN -0.436 7.860 8.290 0.151 0.085 0.504 198 P HA 0.568 5.232 4.420 0.181 -0.136 0.283 198 P C -1.885 175.521 177.300 0.177 0.000 1.271 198 P CA -1.483 61.752 63.100 0.225 0.000 0.841 198 P CB 2.441 34.290 31.700 0.248 0.000 1.122 199 L N 1.561 122.834 121.223 0.082 0.000 2.342 199 L HA 0.434 4.869 4.340 -0.059 -0.130 0.276 199 L C -2.086 174.756 176.870 -0.046 0.000 0.997 199 L CA -0.901 53.902 54.840 -0.062 0.000 0.838 199 L CB 2.147 44.051 42.059 -0.259 0.000 1.224 199 L HN -0.144 8.130 8.230 0.073 0.000 0.416 200 V N 7.726 127.623 119.914 -0.028 0.000 2.495 200 V HA 0.867 5.165 4.120 -0.087 -0.231 0.298 200 V C -0.912 175.148 176.094 -0.056 0.000 1.031 200 V CA -1.631 60.641 62.300 -0.047 0.000 0.871 200 V CB 2.053 33.885 31.823 0.016 0.000 0.988 200 V HN 0.698 8.881 8.190 -0.012 0.000 0.432 201 c N 5.212 123.768 118.600 -0.074 0.000 3.044 201 c HA 0.445 4.982 4.570 -0.055 0.000 0.315 201 c C -1.351 172.703 174.090 -0.059 0.000 1.320 201 c CA -1.787 54.503 56.329 -0.064 0.000 1.582 201 c CB 4.125 46.592 42.510 -0.071 0.000 2.039 201 c HN 0.817 8.993 8.230 -0.090 0.000 0.466 202 S N 0.886 116.558 115.700 -0.048 0.000 2.480 202 S HA 0.899 5.564 4.470 -0.049 -0.225 0.286 202 S C -0.951 173.625 174.600 -0.041 0.000 1.180 202 S CA -0.488 57.686 58.200 -0.042 0.000 1.075 202 S CB 0.754 63.937 63.200 -0.030 0.000 0.996 202 S HN 0.343 8.626 8.310 -0.046 0.000 0.487 203 L N 3.807 125.006 121.223 -0.040 0.000 2.385 203 L HA 0.284 4.607 4.340 -0.028 0.000 0.273 203 L C -0.750 176.105 176.870 -0.025 0.000 0.990 203 L CA -0.487 54.335 54.840 -0.030 0.000 0.821 203 L CB 2.713 44.756 42.059 -0.026 0.000 1.279 203 L HN 0.825 8.927 8.230 -0.045 0.101 0.412 204 Q N 3.950 123.738 119.800 -0.019 0.000 2.435 204 Q HA -0.414 3.918 4.340 -0.014 0.000 0.286 204 Q C -0.322 175.668 176.000 -0.016 0.000 1.229 204 Q CA 0.921 56.715 55.803 -0.015 0.000 0.884 204 Q CB -1.592 27.139 28.738 -0.011 0.000 1.245 204 Q HN 0.909 9.168 8.270 -0.019 0.000 0.488 205 G N -6.150 102.639 108.800 -0.018 0.000 2.213 205 G HA2 -0.384 3.568 3.960 -0.012 0.000 0.236 205 G HA3 -0.384 3.570 3.960 -0.011 0.000 0.236 205 G C -0.810 174.080 174.900 -0.017 0.000 0.991 205 G CA -0.327 44.764 45.100 -0.014 0.000 0.629 205 G HN -0.001 8.252 8.290 -0.021 0.024 0.517 206 R N 0.018 120.502 120.500 -0.027 0.000 2.758 206 R HA 0.299 4.622 4.340 -0.029 0.000 0.265 206 R C -1.394 174.869 176.300 -0.062 0.000 1.016 206 R CA -1.844 54.231 56.100 -0.041 0.000 1.040 206 R CB 1.850 32.118 30.300 -0.052 0.000 1.152 206 R HN 0.043 8.130 8.270 -0.029 0.166 0.503 207 M N 1.279 120.824 119.600 -0.092 0.000 2.077 207 M HA 0.383 4.956 4.480 -0.093 -0.149 0.348 207 M C -0.421 175.748 176.300 -0.219 0.000 1.252 207 M CA -1.716 53.501 55.300 -0.137 0.000 1.096 207 M CB -0.896 31.611 32.600 -0.155 0.000 1.568 207 M HN 0.669 8.906 8.290 -0.089 0.000 0.456 208 T N 5.002 119.451 114.554 -0.176 0.000 2.912 208 T HA 0.441 4.806 4.350 -0.212 -0.143 0.288 208 T C -1.522 173.073 174.700 -0.175 0.000 1.030 208 T CA -0.881 61.115 62.100 -0.173 0.000 1.020 208 T CB 2.913 71.722 68.868 -0.098 0.000 1.056 208 T HN 1.020 9.181 8.240 -0.130 0.000 0.480 209 L N 5.200 126.323 121.223 -0.168 0.000 2.363 209 L HA 0.147 4.543 4.340 -0.123 -0.130 0.286 209 L C -0.527 176.310 176.870 -0.055 0.000 1.106 209 L CA -0.047 54.723 54.840 -0.116 0.000 0.859 209 L CB -0.143 41.860 42.059 -0.093 0.000 1.223 209 L HN 0.332 8.462 8.230 -0.167 0.000 0.446 210 T N 6.902 121.426 114.554 -0.051 0.000 2.976 210 T HA 0.098 4.442 4.350 -0.011 0.000 0.257 210 T C -0.051 174.649 174.700 0.000 0.000 1.051 210 T CA 3.405 65.487 62.100 -0.029 0.000 1.141 210 T CB 1.035 69.870 68.868 -0.057 0.000 0.881 210 T HN 0.333 8.533 8.240 -0.068 0.000 0.461 211 G N -2.458 106.342 108.800 0.000 0.000 2.694 211 G HA2 0.635 4.876 3.960 0.099 0.000 0.290 211 G HA3 0.635 4.649 3.960 0.089 0.000 0.290 211 G C -3.369 171.630 174.900 0.164 0.000 1.386 211 G CA -0.752 44.399 45.100 0.086 0.000 0.872 211 G HN -0.765 7.508 8.290 -0.027 0.000 0.475 212 I N -1.075 119.623 120.570 0.214 0.000 2.433 212 I HA 0.445 4.890 4.170 0.188 -0.163 0.292 212 I C -0.126 176.119 176.117 0.215 0.000 1.001 212 I CA -1.245 60.164 61.300 0.181 0.000 1.119 212 I CB 3.403 41.445 38.000 0.070 0.000 1.289 212 I HN -0.411 8.011 8.210 0.205 -0.089 0.438 213 V N 6.975 127.001 119.914 0.187 0.000 2.540 213 V HA -0.272 3.528 4.120 -0.534 0.000 0.297 213 V C -1.140 174.899 176.094 -0.091 0.000 1.024 213 V CA 2.163 64.411 62.300 -0.087 0.000 1.105 213 V CB -0.903 30.941 31.823 0.036 0.000 0.938 213 V HN 0.608 8.927 8.190 0.215 0.000 0.482 214 S N 7.236 122.807 115.700 -0.215 0.000 3.066 214 S HA 0.414 4.954 4.470 0.117 0.000 0.235 214 S C -1.288 173.382 174.600 0.116 0.000 0.995 214 S CA 0.906 59.120 58.200 0.022 0.000 0.835 214 S CB 2.173 65.434 63.200 0.102 0.000 0.814 214 S HN 0.105 8.090 8.310 -0.540 0.000 0.594 215 W N -3.598 117.593 121.300 -0.182 0.000 2.894 215 W HA 0.268 4.862 4.660 -0.110 0.000 0.424 215 W C -2.600 173.820 176.519 -0.166 0.000 1.072 215 W CA -1.032 56.225 57.345 -0.147 0.000 1.194 215 W CB 0.947 30.330 29.460 -0.129 0.000 1.471 215 W HN -0.528 7.368 8.180 -0.473 0.000 0.608 216 G N -3.041 105.808 108.800 0.083 0.000 2.361 216 G HA2 -0.016 3.706 3.960 -0.396 0.000 0.299 216 G HA3 -0.016 3.901 3.960 -0.070 0.000 0.299 216 G C -2.522 172.498 174.900 0.201 0.000 1.544 216 G CA 0.382 45.443 45.100 -0.064 0.000 0.860 216 G HN -0.197 8.363 8.290 0.449 0.000 0.610 220 c N 1.167 119.813 118.600 0.077 0.000 2.481 220 c HA 0.169 4.791 4.570 0.086 0.000 0.324 220 c C -0.338 173.804 174.090 0.086 0.000 1.170 220 c CA -0.616 55.762 56.329 0.081 0.000 1.361 220 c CB 0.850 43.404 42.510 0.075 0.000 1.977 220 c HN 0.224 8.494 8.230 0.067 0.000 0.459 221 A N 4.103 126.992 122.820 0.114 0.000 2.791 221 A HA -0.389 4.063 4.320 0.219 0.000 0.292 221 A C -1.663 176.011 177.584 0.151 0.000 1.487 221 A CA 0.980 53.112 52.037 0.159 0.000 0.760 221 A CB -1.594 17.475 19.000 0.114 0.000 1.031 221 A HN 0.644 9.207 8.150 0.119 -0.341 0.503 222 L N -2.468 118.810 121.223 0.090 0.000 2.543 222 L HA -0.123 4.197 4.340 -0.032 0.000 0.181 222 L C 1.092 177.812 176.870 -0.250 0.000 1.437 222 L CA -0.097 54.714 54.840 -0.049 0.000 3.059 222 L CB 0.380 42.390 42.059 -0.081 0.000 2.916 222 L HN -0.515 7.771 8.230 0.104 0.006 1.037 223 D N -4.361 114.606 120.400 -2.388 0.000 3.058 223 D HA -0.354 3.029 4.640 -2.094 0.000 0.207 223 D C -1.189 174.325 176.300 -1.310 0.000 1.158 223 D CA 1.820 54.707 54.000 -1.855 0.000 0.597 223 D CB -1.759 38.255 40.800 -1.311 0.000 1.098 223 D HN 0.153 6.012 8.370 -4.184 0.000 0.405 224 K N -3.635 116.264 120.400 -0.835 0.000 2.827 224 K HA 0.519 4.348 4.320 -0.819 0.000 0.186 224 K C -2.614 174.003 176.600 0.027 0.000 1.093 224 K CA -3.791 52.241 56.287 -0.424 0.000 0.993 224 K CB 0.550 32.947 32.500 -0.172 0.000 1.199 224 K HN -0.832 6.845 8.250 -0.955 0.000 0.598 225 P HA -0.082 4.578 4.420 0.399 0.000 0.271 225 P C -0.981 176.456 177.300 0.228 0.000 1.244 225 P CA -0.058 63.228 63.100 0.310 0.000 0.793 225 P CB 0.993 32.867 31.700 0.290 0.000 0.984 226 G N -2.318 106.580 108.800 0.164 0.000 2.425 226 G HA2 0.524 4.406 3.960 -0.130 0.000 0.302 226 G HA3 0.524 4.482 3.960 -0.003 0.000 0.302 226 G C -2.101 172.681 174.900 -0.197 0.000 1.159 226 G CA -1.056 44.015 45.100 -0.048 0.000 0.865 226 G HN -0.210 8.212 8.290 0.219 0.000 0.515 227 V N 1.454 120.944 119.914 -0.706 0.000 2.555 227 V HA 0.722 4.878 4.120 -0.219 -0.167 0.302 227 V C -1.240 174.413 176.094 -0.735 0.000 1.038 227 V CA -1.217 60.669 62.300 -0.691 0.000 0.887 227 V CB 2.478 33.396 31.823 -1.508 0.000 0.991 227 V HN 0.401 8.077 8.190 -0.855 0.000 0.434 228 Y N 3.869 124.065 120.300 -0.172 0.000 2.536 228 Y HA 0.695 5.377 4.550 -0.053 -0.164 0.347 228 Y C 0.372 176.267 175.900 -0.008 0.000 1.000 228 Y CA -2.430 55.631 58.100 -0.065 0.000 1.051 228 Y CB 3.670 42.105 38.460 -0.041 0.000 1.259 228 Y HN 1.074 9.456 8.280 0.170 0.000 0.468 229 T N 4.386 119.020 114.554 0.133 0.000 2.870 229 T HA -0.060 4.363 4.350 0.122 0.000 0.300 229 T C -0.584 174.201 174.700 0.140 0.000 0.989 229 T CA 1.949 64.100 62.100 0.085 0.000 1.139 229 T CB 0.378 69.191 68.868 -0.091 0.000 0.920 229 T HN 0.234 8.544 8.240 0.117 0.000 0.537 230 R N 8.631 129.251 120.500 0.199 0.000 2.612 230 R HA 0.018 4.414 4.340 0.094 0.000 0.273 230 R C 0.913 177.361 176.300 0.248 0.000 1.376 230 R CA -0.329 55.849 56.100 0.130 0.000 1.171 230 R CB -0.653 29.612 30.300 -0.058 0.000 1.151 230 R HN 0.223 8.556 8.270 0.257 0.091 0.560 231 V N 7.608 127.640 119.914 0.197 0.000 2.317 231 V HA -0.607 3.706 4.120 0.321 0.000 0.251 231 V C 1.289 177.498 176.094 0.193 0.000 1.065 231 V CA 4.162 66.594 62.300 0.221 0.000 1.049 231 V CB -0.226 31.660 31.823 0.106 0.000 0.651 231 V HN 0.080 8.348 8.190 0.131 0.000 0.450 232 S N -0.093 115.683 115.700 0.127 0.000 2.420 232 S HA -0.400 4.073 4.470 0.004 0.000 0.237 232 S C 1.267 175.815 174.600 -0.087 0.000 1.023 232 S CA 3.360 61.599 58.200 0.066 0.000 0.991 232 S CB -0.197 63.096 63.200 0.155 0.000 0.792 232 S HN 0.232 8.611 8.310 0.115 0.000 0.488 233 H N -0.390 118.508 119.070 -0.288 0.000 2.529 233 H HA 0.132 3.962 4.556 -1.211 0.000 0.277 233 H C 0.374 175.283 175.328 -0.699 0.000 1.004 233 H CA 0.125 55.794 56.048 -0.632 0.000 1.167 233 H CB -0.197 29.337 29.762 -0.380 0.000 1.445 233 H HN -0.270 7.996 8.280 0.222 0.148 0.554 234 F N -2.745 117.189 119.950 -0.028 0.000 2.706 234 F HA 0.127 4.720 4.527 0.110 0.000 0.313 234 F C -0.062 175.810 175.800 0.120 0.000 1.096 234 F CA 0.446 58.493 58.000 0.078 0.000 1.219 234 F CB 1.622 40.671 39.000 0.082 0.000 1.051 234 F HN -0.025 8.167 8.300 0.132 0.187 0.568 235 L N 1.547 122.828 121.223 0.097 0.000 2.051 235 L HA -0.319 4.084 4.340 0.104 0.000 0.214 235 L C -0.521 176.400 176.870 0.086 0.000 1.076 235 L CA 4.969 59.847 54.840 0.063 0.000 0.758 235 L CB -3.353 38.679 42.059 -0.044 0.000 0.890 235 L HN -0.340 7.870 8.230 -0.033 0.000 0.433 236 P HA -0.253 4.204 4.420 0.063 0.000 0.213 236 P C 1.872 179.282 177.300 0.184 0.000 1.176 236 P CA 3.115 66.284 63.100 0.115 0.000 0.919 236 P CB -0.438 31.340 31.700 0.129 0.000 0.791 237 W N -1.503 119.881 121.300 0.140 0.000 2.315 237 W HA -0.318 4.473 4.660 0.217 0.000 0.323 237 W C 2.086 178.724 176.519 0.199 0.000 1.233 237 W CA 3.533 61.017 57.345 0.231 0.000 1.267 237 W CB -0.192 29.510 29.460 0.402 0.000 1.160 237 W HN -0.829 7.628 8.180 0.462 0.000 0.474 238 I N -1.354 119.390 120.570 0.290 0.000 2.087 238 I HA -0.744 3.323 4.170 -0.171 0.000 0.240 238 I C 2.221 178.229 176.117 -0.181 0.000 1.054 238 I CA 4.587 65.882 61.300 -0.009 0.000 1.311 238 I CB -0.491 37.563 38.000 0.090 0.000 1.024 238 I HN -0.019 8.508 8.210 0.528 0.000 0.402 239 R N -0.835 119.602 120.500 -0.105 0.000 2.097 239 R HA -0.399 3.960 4.340 -0.187 -0.131 0.236 239 R C 3.511 179.667 176.300 -0.239 0.000 1.135 239 R CA 3.224 59.231 56.100 -0.156 0.000 0.934 239 R CB -0.131 30.120 30.300 -0.082 0.000 0.846 239 R HN -0.141 8.119 8.270 -0.016 0.000 0.431 240 S N -0.958 114.595 115.700 -0.245 0.000 2.409 240 S HA -0.313 3.961 4.470 -0.326 0.000 0.237 240 S C 1.237 175.417 174.600 -0.700 0.000 1.060 240 S CA 3.088 61.027 58.200 -0.435 0.000 1.052 240 S CB -0.198 62.711 63.200 -0.486 0.000 0.871 240 S HN 0.255 8.476 8.310 -0.147 0.000 0.465 241 H N -3.031 115.743 119.070 -0.495 0.000 2.654 241 H HA 0.196 4.532 4.556 -0.366 0.000 0.264 241 H C 0.113 175.020 175.328 -0.703 0.000 0.954 241 H CA 0.552 56.274 56.048 -0.543 0.000 1.199 241 H CB 1.201 30.547 29.762 -0.694 0.000 1.446 241 H HN -0.574 7.343 8.280 -0.400 0.123 0.516 242 T N 3.297 117.464 114.554 -0.646 0.000 3.332 242 T HA 0.170 3.945 4.350 -0.959 0.000 0.385 242 T C -1.759 172.721 174.700 -0.367 0.000 1.695 242 T CA 0.180 61.799 62.100 -0.803 0.000 1.397 242 T CB -0.829 67.463 68.868 -0.959 0.000 1.100 242 T HN -0.074 7.758 8.240 -0.504 0.107 0.669 243 K N 0.000 120.264 120.400 -0.227 0.000 2.780 243 K HA 0.000 4.246 4.320 -0.123 0.000 0.191 243 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 243 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 243 K HN 0.000 8.129 8.250 -0.201 0.000 0.543