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 1gjc_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 4.150 4.170 -0.033 0.000 0.288 16 I C 0.000 176.081 176.117 -0.060 0.000 1.063 16 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 16 I CB 0.000 37.928 38.000 -0.121 0.000 1.214 17 I N 4.473 125.022 120.570 -0.036 0.000 2.331 17 I HA 0.407 4.718 4.170 -0.028 -0.158 0.292 17 I C 0.625 176.709 176.117 -0.056 0.000 0.998 17 I CA -2.621 58.663 61.300 -0.027 0.000 1.267 17 I CB -1.120 36.885 38.000 0.009 0.000 1.386 17 I HN 0.159 8.357 8.210 -0.021 0.000 0.476 18 G N 4.923 113.675 108.800 -0.079 0.000 2.593 18 G HA2 -0.359 3.546 3.960 -0.092 0.000 0.237 18 G HA3 -0.359 3.559 3.960 -0.070 0.000 0.237 18 G C -1.103 173.704 174.900 -0.155 0.000 1.312 18 G CA -0.278 44.764 45.100 -0.096 0.000 0.896 18 G HN 0.249 8.494 8.290 -0.076 0.000 0.574 19 G N 1.032 109.747 108.800 -0.142 0.000 2.728 19 G HA2 -0.419 3.443 3.960 -0.135 0.000 0.294 19 G HA3 -0.419 3.511 3.960 -0.200 -0.091 0.294 19 G C -1.442 173.319 174.900 -0.231 0.000 1.342 19 G CA -0.344 44.651 45.100 -0.176 0.000 0.866 19 G HN -0.127 8.098 8.290 -0.108 0.000 0.534 20 E N -2.323 117.731 120.200 -0.243 0.000 2.355 20 E HA 0.395 4.593 4.350 -0.253 0.000 0.261 20 E C -1.163 175.239 176.600 -0.329 0.000 0.943 20 E CA -2.348 53.911 56.400 -0.233 0.000 0.806 20 E CB 2.338 31.979 29.700 -0.098 0.000 1.286 20 E HN -0.023 8.209 8.360 -0.214 0.000 0.424 21 F N 0.047 119.958 119.950 -0.066 0.000 2.385 21 F HA 0.518 5.117 4.527 -0.103 -0.135 0.336 21 F C 0.787 176.532 175.800 -0.092 0.000 1.100 21 F CA 0.388 58.339 58.000 -0.081 0.000 1.116 21 F CB 2.108 41.076 39.000 -0.054 0.000 1.166 21 F HN 0.215 8.546 8.300 0.052 0.000 0.511 22 T N -1.393 113.201 114.554 0.066 0.000 2.716 22 T HA 0.451 4.803 4.350 0.003 0.000 0.286 22 T C -2.129 172.552 174.700 -0.032 0.000 1.052 22 T CA -2.496 59.591 62.100 -0.020 0.000 1.024 22 T CB 2.813 71.620 68.868 -0.102 0.000 1.349 22 T HN 0.529 8.692 8.240 0.064 0.116 0.525 23 T N -3.648 110.871 114.554 -0.058 0.000 2.930 23 T HA 0.333 4.665 4.350 -0.031 0.000 0.290 23 T C 0.103 174.750 174.700 -0.089 0.000 1.052 23 T CA -2.470 59.602 62.100 -0.048 0.000 1.017 23 T CB 2.500 71.352 68.868 -0.028 0.000 1.137 23 T HN -0.508 7.691 8.240 -0.067 0.000 0.511 24 I N 1.750 122.284 120.570 -0.060 0.000 2.614 24 I HA -0.277 3.816 4.170 -0.129 0.000 0.258 24 I C 1.205 177.248 176.117 -0.124 0.000 1.189 24 I CA 0.767 62.020 61.300 -0.078 0.000 1.462 24 I CB 0.181 38.194 38.000 0.021 0.000 1.092 24 I HN 0.471 8.669 8.210 -0.019 0.000 0.442 25 E N -2.844 117.302 120.200 -0.089 0.000 2.267 25 E HA -0.252 4.199 4.350 -0.099 -0.161 0.197 25 E C 0.440 176.947 176.600 -0.155 0.000 0.998 25 E CA 2.396 58.737 56.400 -0.099 0.000 0.830 25 E CB -0.785 28.882 29.700 -0.056 0.000 0.751 25 E HN 0.523 8.816 8.360 -0.059 0.032 0.491 26 N N -3.261 115.341 118.700 -0.164 0.000 2.336 26 N HA -0.009 4.646 4.740 -0.143 0.000 0.189 26 N C -0.238 175.090 175.510 -0.304 0.000 1.113 26 N CA 0.793 53.738 53.050 -0.176 0.000 0.858 26 N CB 0.867 39.286 38.487 -0.113 0.000 0.970 26 N HN -0.542 7.603 8.380 -0.140 0.151 0.471 27 Q N -2.197 117.335 119.800 -0.447 0.000 2.706 27 Q HA 0.462 4.133 4.340 -1.115 0.000 0.335 27 Q C -1.903 173.570 176.000 -0.877 0.000 0.796 27 Q CA -1.877 53.477 55.803 -0.748 0.000 1.046 27 Q CB 0.339 28.848 28.738 -0.382 0.000 1.448 27 Q HN 0.029 7.875 8.270 -0.351 0.213 0.385 28 P HA 0.044 4.518 4.420 -0.224 -0.188 0.231 28 P C 0.008 177.186 177.300 -0.204 0.000 1.158 28 P CA 1.679 64.533 63.100 -0.410 0.000 0.763 28 P CB 0.005 31.538 31.700 -0.278 0.000 0.805 29 W N -4.460 116.920 121.300 0.134 0.000 3.278 29 W HA 0.354 5.201 4.660 0.090 -0.133 0.308 29 W C -1.039 175.568 176.519 0.146 0.000 1.253 29 W CA -3.270 54.145 57.345 0.116 0.000 1.759 29 W CB -0.729 28.784 29.460 0.090 0.000 1.093 29 W HN -0.675 6.507 8.180 -1.519 0.086 0.648 30 F N 3.918 123.879 119.950 0.019 0.000 2.456 30 F HA 0.251 5.070 4.527 0.233 -0.152 0.358 30 F C -1.982 173.910 175.800 0.155 0.000 1.095 30 F CA -0.052 58.022 58.000 0.124 0.000 1.216 30 F CB 1.783 40.786 39.000 0.005 0.000 1.125 30 F HN -0.185 7.924 8.300 -0.030 0.173 0.549 31 A N 6.509 128.946 122.820 -0.638 0.000 2.350 31 A HA 0.821 5.269 4.320 -0.025 -0.143 0.324 31 A C -2.476 174.840 177.584 -0.447 0.000 1.118 31 A CA -2.351 49.508 52.037 -0.296 0.000 0.783 31 A CB 3.511 22.437 19.000 -0.124 0.000 1.236 31 A HN 0.270 7.780 8.150 -0.900 0.101 0.457 32 A N 2.222 125.090 122.820 0.080 0.000 2.271 32 A HA 0.486 5.002 4.320 0.327 0.000 0.317 32 A C -1.871 175.856 177.584 0.239 0.000 1.245 32 A CA -1.873 50.368 52.037 0.340 0.000 0.857 32 A CB 1.559 20.969 19.000 0.683 0.000 1.175 32 A HN 0.595 8.891 8.150 0.244 0.000 0.512 33 I N 4.144 124.671 120.570 -0.072 0.000 2.354 33 I HA 0.576 5.055 4.170 0.241 -0.165 0.292 33 I C -1.132 174.868 176.117 -0.195 0.000 0.989 33 I CA -1.029 60.274 61.300 0.005 0.000 1.188 33 I CB 1.409 39.402 38.000 -0.012 0.000 1.342 33 I HN 0.345 8.400 8.210 -0.260 0.000 0.457 34 Y N 5.080 125.500 120.300 0.200 0.000 2.598 34 Y HA 0.733 5.464 4.550 0.102 -0.120 0.340 34 Y C -1.317 174.693 175.900 0.184 0.000 1.038 34 Y CA -2.109 56.100 58.100 0.182 0.000 1.100 34 Y CB 4.564 43.165 38.460 0.235 0.000 1.281 34 Y HN 0.944 9.555 8.280 0.552 0.000 0.488 35 R N -0.371 120.270 120.500 0.236 0.000 2.670 35 R HA 0.762 5.173 4.340 -0.156 -0.164 0.289 35 R C -1.164 175.140 176.300 0.006 0.000 0.965 35 R CA -2.060 54.016 56.100 -0.040 0.000 0.899 35 R CB 4.333 34.524 30.300 -0.181 0.000 1.173 35 R HN 0.863 9.292 8.270 0.265 0.000 0.456 36 R N 4.172 124.637 120.500 -0.058 0.000 2.428 36 R HA 0.368 4.717 4.340 0.016 0.000 0.294 36 R C -0.534 175.739 176.300 -0.044 0.000 1.000 36 R CA -0.580 55.508 56.100 -0.020 0.000 0.960 36 R CB 1.023 31.310 30.300 -0.021 0.000 1.076 36 R HN 0.617 8.803 8.270 -0.141 0.000 0.475 37 S N 0.994 116.697 115.700 0.004 0.000 3.504 37 S HA -0.395 4.080 4.470 0.009 0.000 0.709 37 S C -0.558 174.057 174.600 0.025 0.000 1.415 37 S CA 1.014 59.222 58.200 0.013 0.000 0.997 37 S CB 0.411 63.622 63.200 0.018 0.000 0.597 37 S HN 0.207 8.519 8.310 0.004 0.000 0.429 38 V N -2.989 116.952 119.914 0.045 0.000 2.588 38 V HA 0.567 4.936 4.120 0.079 -0.202 0.304 38 V C -0.877 175.318 176.094 0.169 0.000 1.042 38 V CA -1.935 60.419 62.300 0.089 0.000 0.877 38 V CB 2.672 34.525 31.823 0.049 0.000 0.996 38 V HN -0.229 7.985 8.190 0.040 0.000 0.425 39 T N 0.108 114.795 114.554 0.222 0.000 2.924 39 T HA 0.410 4.926 4.350 0.276 0.000 0.291 39 T C -0.755 174.166 174.700 0.368 0.000 1.045 39 T CA -2.194 60.063 62.100 0.261 0.000 1.015 39 T CB 3.055 72.005 68.868 0.137 0.000 1.103 39 T HN 0.446 8.798 8.240 0.185 0.000 0.496 40 Y N 3.058 123.474 120.300 0.193 0.000 2.397 40 Y HA -0.210 4.066 4.550 -0.455 0.000 0.335 40 Y C -1.317 174.602 175.900 0.031 0.000 1.213 40 Y CA 2.022 60.079 58.100 -0.072 0.000 1.391 40 Y CB 0.640 39.082 38.460 -0.029 0.000 1.293 40 Y HN 0.332 8.861 8.280 0.414 0.000 0.557 41 V N 5.591 125.091 119.914 -0.689 0.000 3.097 41 V HA 0.018 4.032 4.120 -0.176 0.000 0.223 41 V C -1.092 174.609 176.094 -0.655 0.000 1.199 41 V CA 0.928 62.970 62.300 -0.431 0.000 1.260 41 V CB 2.937 34.627 31.823 -0.221 0.000 1.155 41 V HN 0.365 7.817 8.190 -1.230 0.000 0.509 42 c N -5.155 112.912 118.600 -0.889 0.000 3.332 42 c HA 0.198 4.541 4.570 -0.378 0.000 0.329 42 c C -1.768 172.081 174.090 -0.401 0.000 1.434 42 c CA -0.768 55.223 56.329 -0.563 0.000 1.314 42 c CB 3.979 46.217 42.510 -0.454 0.000 1.664 42 c HN -0.690 6.999 8.230 -0.902 0.000 0.457 43 G N -1.313 107.466 108.800 -0.035 0.000 2.531 43 G HA2 0.763 4.832 3.960 -0.032 0.000 0.313 43 G HA3 0.763 4.887 3.960 0.273 0.000 0.313 43 G C -2.335 172.490 174.900 -0.126 0.000 1.238 43 G CA -1.304 43.809 45.100 0.022 0.000 0.994 43 G HN 0.451 8.740 8.290 -0.001 0.000 0.493 44 G N -3.648 104.989 108.800 -0.271 0.000 2.548 44 G HA2 0.622 4.856 3.960 -0.016 0.000 0.301 44 G HA3 0.622 4.530 3.960 -0.086 0.000 0.301 44 G C -2.729 172.105 174.900 -0.109 0.000 1.349 44 G CA 0.252 45.287 45.100 -0.108 0.000 0.792 44 G HN -0.442 7.446 8.290 -0.671 0.000 0.481 45 S N -1.255 114.455 115.700 0.016 0.000 2.546 45 S HA 0.863 5.639 4.470 0.154 -0.213 0.274 45 S C -1.732 172.929 174.600 0.102 0.000 1.121 45 S CA -0.715 57.557 58.200 0.120 0.000 0.887 45 S CB 4.455 67.754 63.200 0.165 0.000 1.094 45 S HN 0.192 8.518 8.310 0.028 0.000 0.474 46 L N 3.562 124.874 121.223 0.150 0.000 2.290 46 L HA 0.310 4.823 4.340 0.066 -0.133 0.284 46 L C -0.965 175.974 176.870 0.115 0.000 1.078 46 L CA -0.337 54.568 54.840 0.108 0.000 0.815 46 L CB 1.156 43.280 42.059 0.107 0.000 1.162 46 L HN 0.441 8.712 8.230 0.243 0.104 0.435 47 M N 5.512 125.173 119.600 0.101 0.000 2.556 47 M HA 0.139 4.647 4.480 0.047 0.000 0.264 47 M C 0.132 176.480 176.300 0.080 0.000 1.163 47 M CA 2.232 57.576 55.300 0.074 0.000 1.186 47 M CB 1.463 34.100 32.600 0.060 0.000 1.321 47 M HN 0.493 8.854 8.290 0.117 0.000 0.485 48 S N -4.050 111.722 115.700 0.120 0.000 2.685 48 S HA 0.475 4.997 4.470 0.086 0.000 0.282 48 S C -1.728 172.934 174.600 0.103 0.000 1.159 48 S CA -2.039 56.231 58.200 0.117 0.000 0.833 48 S CB 1.154 64.443 63.200 0.148 0.000 1.151 48 S HN -0.847 7.558 8.310 0.158 0.000 0.485 49 P HA -0.144 4.276 4.420 -0.001 0.000 0.216 49 P C -0.058 177.192 177.300 -0.083 0.000 1.150 49 P CA 2.425 65.530 63.100 0.009 0.000 0.843 49 P CB 0.056 31.771 31.700 0.026 0.000 0.787 50 c N -7.438 111.123 118.600 -0.066 0.000 2.974 50 c HA 0.302 4.660 4.570 -0.353 0.000 0.282 50 c C -1.133 172.635 174.090 -0.537 0.000 1.292 50 c CA -1.240 54.898 56.329 -0.319 0.000 1.710 50 c CB -1.313 40.978 42.510 -0.366 0.000 2.036 50 c HN -0.027 8.227 8.230 0.072 0.019 0.629 51 W N -1.224 120.006 121.300 -0.116 0.000 2.839 51 W HA 0.543 5.313 4.660 -0.120 -0.182 0.334 51 W C -1.798 174.663 176.519 -0.096 0.000 1.064 51 W CA -1.090 56.192 57.345 -0.105 0.000 1.236 51 W CB 3.002 32.418 29.460 -0.074 0.000 1.405 51 W HN -0.333 7.913 8.180 0.111 0.000 0.478 52 V N 2.522 122.508 119.914 0.119 0.000 2.667 52 V HA 0.815 5.149 4.120 0.066 -0.174 0.308 52 V C -1.843 174.312 176.094 0.102 0.000 1.048 52 V CA -1.616 60.719 62.300 0.058 0.000 0.928 52 V CB 3.553 35.353 31.823 -0.039 0.000 1.004 52 V HN 1.001 9.238 8.190 0.079 0.000 0.444 53 I N 5.062 125.684 120.570 0.087 0.000 2.509 53 I HA 0.830 5.238 4.170 0.113 -0.170 0.293 53 I C -2.125 174.035 176.117 0.071 0.000 1.020 53 I CA -2.433 58.925 61.300 0.096 0.000 1.088 53 I CB 2.870 40.930 38.000 0.100 0.000 1.267 53 I HN 0.591 8.844 8.210 0.073 0.000 0.430 54 S N 6.767 122.516 115.700 0.081 0.000 3.629 54 S HA 0.529 5.214 4.470 0.044 -0.189 0.319 54 S C -2.113 172.512 174.600 0.041 0.000 1.149 54 S CA -1.839 56.402 58.200 0.068 0.000 1.099 54 S CB 2.291 65.571 63.200 0.133 0.000 1.433 54 S HN 0.508 8.876 8.310 0.096 0.000 0.736 55 A N -0.376 122.441 122.820 -0.005 0.000 2.318 55 A HA 0.581 5.012 4.320 -0.056 -0.144 0.317 55 A C 0.586 178.106 177.584 -0.107 0.000 1.159 55 A CA -1.389 50.601 52.037 -0.078 0.000 0.799 55 A CB 1.689 20.611 19.000 -0.131 0.000 1.194 55 A HN 0.364 8.495 8.150 -0.031 0.000 0.479 56 T N 8.581 123.077 114.554 -0.097 0.000 2.699 56 T HA -0.476 3.901 4.350 0.045 0.000 0.268 56 T C 1.111 175.575 174.700 -0.393 0.000 1.036 56 T CA 5.177 67.172 62.100 -0.175 0.000 1.147 56 T CB -0.302 68.390 68.868 -0.293 0.000 0.862 56 T HN 0.635 8.837 8.240 -0.092 -0.017 0.446 57 H N -1.307 117.429 119.070 -0.557 0.000 2.541 57 H HA -0.228 3.992 4.556 -0.560 0.000 0.289 57 H C 0.714 175.819 175.328 -0.371 0.000 1.054 57 H CA 2.314 58.069 56.048 -0.488 0.000 1.250 57 H CB -1.077 28.398 29.762 -0.478 0.000 1.369 57 H HN -0.077 8.397 8.280 -0.280 -0.362 0.578 58 c N -1.760 116.328 118.600 -0.855 0.000 2.514 58 c HA -0.157 3.916 4.570 -0.827 0.000 0.271 58 c C -0.609 172.850 174.090 -1.052 0.000 1.399 58 c CA 1.379 57.077 56.329 -1.051 0.000 1.765 58 c CB -0.995 40.704 42.510 -1.351 0.000 1.893 58 c HN -0.417 7.187 8.230 -0.745 0.178 0.531 59 F N -2.579 117.212 119.950 -0.265 0.000 2.594 59 F HA 0.378 4.855 4.527 -0.083 0.000 0.335 59 F C -1.124 174.628 175.800 -0.081 0.000 1.058 59 F CA -3.194 54.698 58.000 -0.179 0.000 0.981 59 F CB 1.269 40.092 39.000 -0.297 0.000 1.289 59 F HN -0.435 7.452 8.300 -0.415 0.163 0.490 60 P HA 0.316 4.888 4.420 0.254 0.000 0.439 60 P C -1.642 175.769 177.300 0.184 0.000 1.315 60 P CA -0.166 63.054 63.100 0.200 0.000 1.657 60 P CB 0.390 32.157 31.700 0.111 0.000 2.142 61 K N 0.782 121.330 120.400 0.247 0.000 2.168 61 K HA 0.241 4.625 4.320 0.106 0.000 0.239 61 K C 1.007 177.743 176.600 0.227 0.000 0.999 61 K CA -1.354 55.025 56.287 0.153 0.000 0.900 61 K CB 0.767 33.308 32.500 0.068 0.000 1.111 61 K HN -0.381 8.068 8.250 0.330 0.000 0.452 62 E N -1.332 118.919 120.200 0.084 0.000 3.340 62 E HA -0.379 3.995 4.350 0.039 0.000 0.246 62 E C 1.825 178.444 176.600 0.031 0.000 0.762 62 E CA 2.724 59.151 56.400 0.045 0.000 0.783 62 E CB -0.448 29.263 29.700 0.017 0.000 1.409 62 E HN 0.886 9.288 8.360 0.070 0.000 0.449 63 D N -2.286 118.119 120.400 0.008 0.000 2.339 63 D HA 0.078 4.676 4.640 -0.069 0.000 0.217 63 D C -1.357 174.841 176.300 -0.170 0.000 1.050 63 D CA 0.390 54.320 54.000 -0.116 0.000 0.856 63 D CB 0.416 41.077 40.800 -0.231 0.000 0.922 63 D HN 0.272 8.555 8.370 0.051 0.118 0.518 64 Y N -2.270 118.066 120.300 0.061 0.000 2.420 64 Y HA 0.535 5.333 4.550 0.128 -0.171 0.334 64 Y C -0.809 175.139 175.900 0.081 0.000 1.094 64 Y CA -0.465 57.695 58.100 0.099 0.000 1.126 64 Y CB 2.906 41.440 38.460 0.122 0.000 1.217 64 Y HN -0.671 7.586 8.280 0.227 0.159 0.462 65 I N 0.127 120.868 120.570 0.284 0.000 2.509 65 I HA 0.426 4.791 4.170 0.079 -0.148 0.293 65 I C -1.364 174.892 176.117 0.232 0.000 1.020 65 I CA -2.606 58.791 61.300 0.160 0.000 1.088 65 I CB 2.492 40.560 38.000 0.112 0.000 1.267 65 I HN 0.709 9.034 8.210 0.371 0.107 0.430 66 V N 6.838 126.820 119.914 0.115 0.000 2.513 66 V HA 0.476 4.944 4.120 0.304 -0.166 0.299 66 V C -1.561 174.621 176.094 0.145 0.000 1.035 66 V CA -1.498 60.922 62.300 0.199 0.000 0.889 66 V CB 2.531 34.434 31.823 0.132 0.000 0.988 66 V HN 0.435 8.541 8.190 0.041 0.108 0.440 67 Y N 4.592 125.100 120.300 0.347 0.000 2.409 67 Y HA 0.764 5.724 4.550 0.319 -0.219 0.343 67 Y C -0.936 175.142 175.900 0.296 0.000 0.973 67 Y CA -1.861 56.434 58.100 0.324 0.000 1.064 67 Y CB 4.081 42.724 38.460 0.305 0.000 1.207 67 Y HN 0.755 9.347 8.280 0.520 0.000 0.452 68 L N -0.271 121.229 121.223 0.461 0.000 2.342 68 L HA 0.540 5.045 4.340 0.275 0.000 0.271 68 L C 0.607 177.659 176.870 0.303 0.000 1.008 68 L CA -1.362 53.676 54.840 0.331 0.000 0.818 68 L CB 3.391 45.639 42.059 0.315 0.000 1.296 68 L HN 0.604 9.129 8.230 0.492 0.000 0.427 69 G N -0.685 108.255 108.800 0.234 0.000 2.212 69 G HA2 -0.448 3.744 3.960 0.134 0.000 0.255 69 G HA3 -0.448 3.609 3.960 0.162 0.000 0.255 69 G C -1.532 173.482 174.900 0.191 0.000 1.062 69 G CA 0.166 45.372 45.100 0.178 0.000 0.815 69 G HN 0.549 8.969 8.290 0.217 0.000 0.497 70 R N -1.800 118.854 120.500 0.257 0.000 2.343 70 R HA 0.064 4.511 4.340 0.179 0.000 0.320 70 R C -1.768 174.712 176.300 0.300 0.000 0.956 70 R CA -0.686 55.574 56.100 0.266 0.000 0.836 70 R CB 1.337 31.842 30.300 0.341 0.000 1.151 70 R HN -0.226 8.227 8.270 0.306 0.000 0.450 71 S N 3.349 119.175 115.700 0.210 0.000 2.492 71 S HA 0.027 4.573 4.470 0.127 0.000 0.218 71 S C -0.508 174.274 174.600 0.303 0.000 1.016 71 S CA 1.714 60.020 58.200 0.177 0.000 0.916 71 S CB 1.517 64.762 63.200 0.075 0.000 0.791 71 S HN 0.761 9.161 8.310 0.150 0.000 0.513 72 R N -1.009 119.648 120.500 0.263 0.000 2.832 72 R HA 0.569 5.293 4.340 0.339 -0.180 0.271 72 R C -0.434 175.840 176.300 -0.044 0.000 0.996 72 R CA -1.277 54.934 56.100 0.185 0.000 0.977 72 R CB 2.802 33.129 30.300 0.044 0.000 1.168 72 R HN -1.054 7.326 8.270 0.184 0.000 0.482 73 L N 0.714 121.734 121.223 -0.338 0.000 2.023 73 L HA -0.131 3.556 4.340 -1.089 0.000 0.205 73 L C 1.091 177.834 176.870 -0.212 0.000 1.073 73 L CA 2.504 56.956 54.840 -0.646 0.000 0.745 73 L CB 0.846 42.490 42.059 -0.692 0.000 0.900 73 L HN 0.449 8.476 8.230 -0.144 0.116 0.435 74 N N -2.998 115.612 118.700 -0.150 0.000 2.184 74 N HA 0.083 4.733 4.740 -0.150 0.000 0.206 74 N C -0.281 175.148 175.510 -0.135 0.000 1.151 74 N CA 0.501 53.478 53.050 -0.122 0.000 0.878 74 N CB 1.508 39.953 38.487 -0.069 0.000 1.014 74 N HN -0.189 8.407 8.380 -0.143 -0.302 0.512 75 S N 1.096 116.725 115.700 -0.119 0.000 2.747 75 S HA 0.338 4.747 4.470 -0.101 0.000 0.300 75 S C -1.484 173.046 174.600 -0.117 0.000 1.121 75 S CA -1.053 57.087 58.200 -0.099 0.000 0.995 75 S CB 1.686 64.848 63.200 -0.064 0.000 1.113 75 S HN -0.278 7.966 8.310 -0.111 0.000 0.547 76 N N -0.479 118.165 118.700 -0.094 0.000 2.489 76 N HA 0.228 5.012 4.740 -0.135 -0.124 0.284 76 N C -0.619 174.869 175.510 -0.036 0.000 1.158 76 N CA -0.134 52.863 53.050 -0.088 0.000 0.965 76 N CB 1.592 40.038 38.487 -0.069 0.000 1.195 76 N HN 0.072 8.407 8.380 -0.076 0.000 0.506 77 T N 2.018 116.565 114.554 -0.013 0.000 2.829 77 T HA 0.185 4.541 4.350 0.011 0.000 0.280 77 T C -1.247 173.467 174.700 0.024 0.000 0.999 77 T CA -0.741 61.370 62.100 0.018 0.000 0.983 77 T CB 2.122 71.020 68.868 0.051 0.000 0.968 77 T HN 0.199 8.780 8.240 -0.021 -0.353 0.446 78 Q N 5.474 125.286 119.800 0.020 0.000 2.332 78 Q HA -0.094 4.258 4.340 0.020 0.000 0.263 78 Q C 0.878 176.900 176.000 0.037 0.000 0.979 78 Q CA 1.227 57.044 55.803 0.022 0.000 0.885 78 Q CB 0.205 28.951 28.738 0.013 0.000 1.218 78 Q HN 0.344 8.624 8.270 0.016 0.000 0.405 79 G N 4.247 113.072 108.800 0.042 0.000 2.234 79 G HA2 -0.254 3.734 3.960 0.048 0.000 0.235 79 G HA3 -0.254 3.737 3.960 0.053 0.000 0.235 79 G C -0.369 174.582 174.900 0.084 0.000 0.997 79 G CA -0.516 44.617 45.100 0.055 0.000 0.623 79 G HN 0.369 8.681 8.290 0.036 0.000 0.514 80 E N 0.845 121.105 120.200 0.100 0.000 2.422 80 E HA -0.081 4.533 4.350 0.185 -0.154 0.260 80 E C -0.699 175.998 176.600 0.162 0.000 1.108 80 E CA -0.005 56.495 56.400 0.167 0.000 0.943 80 E CB 0.758 30.570 29.700 0.187 0.000 0.961 80 E HN -0.629 7.701 8.360 0.080 0.078 0.443 81 M N 0.469 120.194 119.600 0.207 0.000 2.395 81 M HA 0.295 4.733 4.480 -0.071 0.000 0.307 81 M C -1.687 174.544 176.300 -0.116 0.000 1.091 81 M CA -0.672 54.635 55.300 0.013 0.000 0.919 81 M CB 4.685 37.348 32.600 0.106 0.000 1.662 81 M HN 0.626 8.988 8.290 0.299 0.107 0.440 82 K N 3.081 123.178 120.400 -0.504 0.000 2.182 82 K HA 0.640 4.540 4.320 -0.943 -0.146 0.262 82 K C -1.320 174.729 176.600 -0.919 0.000 0.957 82 K CA -0.852 54.978 56.287 -0.762 0.000 0.842 82 K CB 2.491 34.621 32.500 -0.617 0.000 1.099 82 K HN 0.236 8.188 8.250 -0.496 0.000 0.438 83 F N 2.328 122.097 119.950 -0.302 0.000 2.629 83 F HA 0.346 4.869 4.527 -0.144 -0.082 0.316 83 F C -0.958 174.752 175.800 -0.150 0.000 1.081 83 F CA -1.120 56.777 58.000 -0.173 0.000 0.954 83 F CB 4.664 43.587 39.000 -0.129 0.000 1.337 83 F HN 0.740 8.873 8.300 -0.279 0.000 0.474 84 E N -1.265 118.990 120.200 0.090 0.000 2.232 84 E HA 0.448 4.814 4.350 0.026 0.000 0.264 84 E C -0.888 175.727 176.600 0.025 0.000 0.973 84 E CA -1.637 54.781 56.400 0.030 0.000 0.849 84 E CB 3.459 33.158 29.700 -0.001 0.000 1.198 84 E HN 0.732 9.181 8.360 0.148 0.000 0.407 85 V N 1.831 121.746 119.914 0.002 0.000 2.334 85 V HA 0.038 4.214 4.120 -0.107 -0.120 0.267 85 V C -0.844 175.199 176.094 -0.085 0.000 1.040 85 V CA 0.114 62.374 62.300 -0.066 0.000 0.866 85 V CB -0.711 31.074 31.823 -0.063 0.000 1.019 85 V HN 0.660 8.866 8.190 0.026 0.000 0.468 86 E N 7.899 128.019 120.200 -0.133 0.000 2.076 86 E HA -0.276 4.024 4.350 -0.084 0.000 0.190 86 E C -1.091 175.428 176.600 -0.135 0.000 0.979 86 E CA 2.613 58.936 56.400 -0.128 0.000 0.807 86 E CB 1.317 30.917 29.700 -0.166 0.000 0.761 86 E HN 0.675 8.839 8.360 -0.171 0.093 0.454 87 N N -4.064 114.522 118.700 -0.190 0.000 2.260 87 N HA 0.226 4.911 4.740 -0.092 0.000 0.293 87 N C -2.534 172.880 175.510 -0.159 0.000 1.058 87 N CA -0.905 52.065 53.050 -0.135 0.000 0.824 87 N CB 3.472 41.905 38.487 -0.090 0.000 1.551 87 N HN -0.645 7.579 8.380 -0.260 0.000 0.475 88 L N 3.390 124.530 121.223 -0.139 0.000 2.343 88 L HA 0.635 4.941 4.340 -0.283 -0.136 0.278 88 L C -1.196 175.593 176.870 -0.134 0.000 0.996 88 L CA -0.733 53.973 54.840 -0.223 0.000 0.831 88 L CB 2.161 44.052 42.059 -0.280 0.000 1.232 88 L HN 0.331 8.502 8.230 -0.097 0.000 0.413 89 I N 8.154 128.658 120.570 -0.109 0.000 2.382 89 I HA 0.289 4.429 4.170 -0.050 0.000 0.286 89 I C -1.453 174.684 176.117 0.034 0.000 1.002 89 I CA -0.828 60.433 61.300 -0.064 0.000 1.135 89 I CB 1.655 39.550 38.000 -0.175 0.000 1.288 89 I HN 0.970 9.105 8.210 -0.124 0.000 0.448 90 L N 5.067 126.332 121.223 0.071 0.000 2.376 90 L HA 0.407 4.819 4.340 0.119 0.000 0.267 90 L C -1.047 175.975 176.870 0.255 0.000 1.035 90 L CA -1.822 53.091 54.840 0.122 0.000 0.800 90 L CB 2.211 44.298 42.059 0.048 0.000 1.290 90 L HN 0.536 8.791 8.230 0.042 0.000 0.462 91 H N 1.598 120.720 119.070 0.087 0.000 2.562 91 H HA 0.127 4.801 4.556 0.198 0.000 0.314 91 H C -1.048 174.354 175.328 0.124 0.000 1.079 91 H CA -0.622 55.439 56.048 0.021 0.000 1.349 91 H CB 1.703 31.269 29.762 -0.326 0.000 1.432 91 H HN -0.121 8.252 8.280 0.155 0.000 0.479 92 K N 7.680 128.043 120.400 -0.062 0.000 2.312 92 K HA 0.023 4.425 4.320 0.137 0.000 0.287 92 K C -1.508 175.181 176.600 0.149 0.000 1.062 92 K CA -0.091 56.239 56.287 0.072 0.000 0.934 92 K CB -1.058 31.479 32.500 0.061 0.000 1.027 92 K HN 0.474 8.553 8.250 -0.285 0.000 0.478 93 D N -3.301 117.233 120.400 0.224 0.000 3.064 93 D HA -0.313 4.410 4.640 0.138 0.000 0.206 93 D C -2.068 174.368 176.300 0.227 0.000 0.981 93 D CA 0.653 54.784 54.000 0.220 0.000 0.972 93 D CB -2.478 38.474 40.800 0.254 0.000 1.045 93 D HN 0.357 8.848 8.370 0.200 0.000 0.453 94 Y N 0.647 121.049 120.300 0.169 0.000 2.442 94 Y HA -0.170 4.642 4.550 0.105 -0.200 0.330 94 Y C -0.920 175.048 175.900 0.112 0.000 1.129 94 Y CA 0.990 59.165 58.100 0.125 0.000 1.365 94 Y CB 0.696 39.224 38.460 0.114 0.000 1.233 94 Y HN -0.676 7.823 8.280 0.364 0.000 0.529 95 S N 7.010 122.194 115.700 -0.861 0.000 2.579 95 S HA 0.274 4.439 4.470 -0.509 0.000 0.272 95 S C -1.957 172.241 174.600 -0.670 0.000 1.141 95 S CA -0.752 57.093 58.200 -0.591 0.000 0.843 95 S CB 3.954 67.018 63.200 -0.227 0.000 1.122 95 S HN -0.194 7.625 8.310 -0.819 0.000 0.468 96 A N 0.979 123.550 122.820 -0.417 0.000 2.530 96 A HA 0.886 5.099 4.320 -0.518 -0.204 0.288 96 A C 0.816 178.229 177.584 -0.285 0.000 1.172 96 A CA -1.593 50.201 52.037 -0.405 0.000 0.733 96 A CB 1.568 20.392 19.000 -0.293 0.000 1.320 96 A HN 0.258 8.235 8.150 -0.287 0.000 0.419 97 L N -0.325 120.612 121.223 -0.477 0.000 2.403 97 L HA -0.467 3.616 4.340 -0.429 0.000 0.237 97 L C 0.360 176.440 176.870 -1.317 0.000 1.138 97 L CA 2.485 56.920 54.840 -0.675 0.000 0.841 97 L CB -0.153 41.493 42.059 -0.687 0.000 0.979 97 L HN 0.596 8.532 8.230 -0.489 0.000 0.435 98 A N -3.814 117.988 122.820 -1.697 0.000 2.304 98 A HA 0.038 2.062 4.320 -3.826 0.000 0.271 98 A C -1.833 174.894 177.584 -1.429 0.000 1.091 98 A CA -0.774 49.914 52.037 -2.249 0.000 0.812 98 A CB 1.755 19.757 19.000 -1.664 0.000 1.056 98 A HN -0.158 7.258 8.150 -1.224 0.000 0.489 99 H N -0.536 117.937 119.070 -0.994 0.000 2.538 99 H HA 0.727 5.156 4.556 -0.512 -0.180 0.353 99 H C -0.594 174.424 175.328 -0.518 0.000 1.109 99 H CA -1.268 54.478 56.048 -0.504 0.000 1.192 99 H CB 2.967 32.664 29.762 -0.109 0.000 1.555 99 H HN 0.233 7.849 8.280 -1.107 0.000 0.518 100 H N 1.866 120.853 119.070 -0.138 0.000 2.529 100 H HA 0.293 4.875 4.556 0.044 0.000 0.348 100 H C 0.029 175.342 175.328 -0.025 0.000 1.152 100 H CA -0.961 55.056 56.048 -0.052 0.000 1.202 100 H CB 3.548 33.245 29.762 -0.108 0.000 1.562 100 H HN 0.721 8.737 8.280 -0.269 0.102 0.515 101 N N -0.929 117.826 118.700 0.091 0.000 2.705 101 N HA -0.353 4.193 4.740 -0.324 0.000 0.255 101 N C -1.403 173.975 175.510 -0.220 0.000 1.008 101 N CA 1.154 54.067 53.050 -0.229 0.000 0.742 101 N CB -0.723 37.596 38.487 -0.280 0.000 0.906 101 N HN 0.611 9.106 8.380 0.192 0.000 0.541 102 D N -1.244 119.084 120.400 -0.119 0.000 2.639 102 D HA 0.108 4.830 4.640 0.135 0.000 0.233 102 D C -1.926 174.249 176.300 -0.208 0.000 1.161 102 D CA -0.778 53.221 54.000 -0.001 0.000 1.003 102 D CB -0.687 40.214 40.800 0.168 0.000 1.034 102 D HN 0.068 8.379 8.370 -0.099 0.000 0.514 103 I N 1.004 121.353 120.570 -0.369 0.000 2.769 103 I HA 0.766 4.998 4.170 -0.191 -0.175 0.298 103 I C -2.863 173.172 176.117 -0.136 0.000 1.128 103 I CA -2.220 58.876 61.300 -0.339 0.000 1.031 103 I CB 4.009 41.572 38.000 -0.729 0.000 1.235 103 I HN -0.628 7.285 8.210 -0.410 0.051 0.423 104 A N 6.037 128.900 122.820 0.072 0.000 2.587 104 A HA 0.799 5.421 4.320 0.348 -0.093 0.293 104 A C -2.488 175.209 177.584 0.189 0.000 1.087 104 A CA -1.458 50.693 52.037 0.189 0.000 0.692 104 A CB 3.961 23.022 19.000 0.103 0.000 1.291 104 A HN 0.437 8.549 8.150 0.065 0.077 0.407 105 L N -1.148 120.157 121.223 0.137 0.000 2.381 105 L HA 0.912 5.513 4.340 0.146 -0.172 0.268 105 L C -1.540 175.351 176.870 0.035 0.000 0.997 105 L CA -1.503 53.415 54.840 0.129 0.000 0.818 105 L CB 4.217 46.359 42.059 0.140 0.000 1.310 105 L HN 0.539 8.840 8.230 0.119 0.000 0.416 106 L N 0.793 122.034 121.223 0.029 0.000 2.381 106 L HA 0.709 5.103 4.340 -0.222 -0.187 0.274 106 L C -1.669 175.033 176.870 -0.279 0.000 0.988 106 L CA -0.813 53.923 54.840 -0.173 0.000 0.824 106 L CB 3.099 45.014 42.059 -0.240 0.000 1.263 106 L HN 0.838 9.144 8.230 0.127 0.000 0.410 107 K N 4.548 124.635 120.400 -0.521 0.000 2.211 107 K HA 0.814 4.590 4.320 -1.262 -0.213 0.275 107 K C -1.034 175.255 176.600 -0.518 0.000 1.024 107 K CA -1.669 54.041 56.287 -0.961 0.000 0.887 107 K CB 2.423 34.229 32.500 -1.157 0.000 1.084 107 K HN 0.751 8.659 8.250 -0.395 0.106 0.463 108 I N 1.272 121.553 120.570 -0.480 0.000 2.498 108 I HA 1.006 5.262 4.170 -0.184 -0.196 0.301 108 I C -1.202 174.820 176.117 -0.158 0.000 0.984 108 I CA -2.392 58.733 61.300 -0.293 0.000 1.204 108 I CB 2.527 40.243 38.000 -0.474 0.000 1.362 108 I HN 0.123 7.977 8.210 -0.593 0.000 0.471 109 R N 3.389 123.922 120.500 0.054 0.000 2.725 109 R HA 0.444 4.846 4.340 0.103 0.000 0.277 109 R C -0.510 175.921 176.300 0.218 0.000 0.987 109 R CA -2.029 54.135 56.100 0.106 0.000 0.901 109 R CB 4.317 34.614 30.300 -0.006 0.000 1.207 109 R HN 0.203 8.528 8.270 0.091 0.000 0.463 110 R N 0.685 121.211 120.500 0.044 0.000 2.211 110 R HA -0.352 4.015 4.340 0.046 0.000 0.329 110 R C -1.061 175.332 176.300 0.156 0.000 0.985 110 R CA 1.491 57.635 56.100 0.074 0.000 1.039 110 R CB -0.411 29.928 30.300 0.066 0.000 0.784 110 R HN 0.245 8.536 8.270 0.035 0.000 0.425 111 c N -0.991 117.680 118.600 0.118 0.000 2.589 111 c HA 0.161 4.761 4.570 0.051 0.000 0.409 111 c C 0.391 174.573 174.090 0.153 0.000 1.851 111 c CA -1.605 54.762 56.329 0.064 0.000 1.823 111 c CB 1.440 43.920 42.510 -0.050 0.000 1.985 111 c HN 0.109 8.385 8.230 0.078 0.000 0.472 112 A N 0.182 122.972 122.820 -0.050 0.000 2.466 112 A HA -0.086 4.441 4.320 0.345 0.000 0.238 112 A C -0.891 176.758 177.584 0.109 0.000 1.074 112 A CA 0.720 52.803 52.037 0.077 0.000 0.774 112 A CB 0.742 19.701 19.000 -0.068 0.000 1.015 112 A HN 0.246 8.170 8.150 -0.222 0.092 0.498 113 Q N -0.433 119.451 119.800 0.139 0.000 2.394 113 Q HA 0.412 4.801 4.340 0.081 0.000 0.273 113 Q C -2.580 173.475 176.000 0.093 0.000 1.089 113 Q CA -3.065 52.798 55.803 0.100 0.000 0.812 113 Q CB 1.542 30.337 28.738 0.094 0.000 1.353 113 Q HN -0.059 8.323 8.270 0.186 0.000 0.438 114 P HA 0.229 4.853 4.420 0.083 -0.155 0.285 114 P C -1.345 175.995 177.300 0.066 0.000 1.259 114 P CA -0.797 62.347 63.100 0.074 0.000 0.794 114 P CB 1.076 32.816 31.700 0.066 0.000 0.940 115 S N 3.967 119.706 115.700 0.064 0.000 2.929 115 S HA 0.431 4.929 4.470 0.046 0.000 0.311 115 S C -0.615 174.009 174.600 0.041 0.000 1.213 115 S CA -1.028 57.203 58.200 0.051 0.000 0.908 115 S CB 2.111 65.346 63.200 0.057 0.000 1.287 115 S HN 0.222 8.573 8.310 0.069 0.000 0.594 116 R N -2.003 118.514 120.500 0.030 0.000 2.297 116 R HA 0.167 4.516 4.340 0.015 0.000 0.197 116 R C 0.166 176.467 176.300 0.000 0.000 0.943 116 R CA 1.344 57.453 56.100 0.014 0.000 1.038 116 R CB 0.169 30.475 30.300 0.010 0.000 0.957 116 R HN 0.296 8.585 8.270 0.032 0.000 0.484 117 T N -3.621 110.943 114.554 0.017 0.000 3.003 117 T HA 0.144 4.481 4.350 -0.022 0.000 0.261 117 T C -0.344 174.373 174.700 0.028 0.000 1.003 117 T CA -0.128 61.980 62.100 0.012 0.000 0.917 117 T CB 1.781 70.672 68.868 0.038 0.000 1.084 117 T HN -0.332 7.870 8.240 0.034 0.058 0.522 118 I N 2.651 123.250 120.570 0.049 0.000 2.439 118 I HA 0.525 4.947 4.170 0.080 -0.203 0.283 118 I C -2.687 173.484 176.117 0.089 0.000 1.023 118 I CA -0.985 60.363 61.300 0.080 0.000 1.100 118 I CB 2.018 40.085 38.000 0.112 0.000 1.238 118 I HN -0.342 7.787 8.210 0.048 0.110 0.445 119 Q N 7.803 127.676 119.800 0.122 0.000 2.456 119 Q HA 0.468 4.902 4.340 0.156 0.000 0.284 119 Q C -2.339 173.849 176.000 0.313 0.000 1.061 119 Q CA -2.010 53.913 55.803 0.199 0.000 0.799 119 Q CB 4.748 33.622 28.738 0.226 0.000 1.445 119 Q HN 0.561 8.773 8.270 0.115 0.127 0.411 120 T N -1.023 113.692 114.554 0.268 0.000 2.881 120 T HA 0.385 5.012 4.350 0.258 -0.122 0.278 120 T C -0.798 174.037 174.700 0.225 0.000 0.982 120 T CA -2.368 59.871 62.100 0.232 0.000 0.989 120 T CB 1.546 70.485 68.868 0.119 0.000 1.058 120 T HN -0.014 8.352 8.240 0.210 0.000 0.529 121 I N -0.247 120.341 120.570 0.029 0.000 2.863 121 I HA 0.294 4.142 4.170 -0.538 0.000 0.311 121 I C -1.712 174.283 176.117 -0.204 0.000 1.026 121 I CA -2.118 58.962 61.300 -0.367 0.000 1.077 121 I CB 3.777 41.353 38.000 -0.706 0.000 1.262 121 I HN -0.127 8.118 8.210 0.058 0.000 0.461 122 C N 5.120 124.276 119.300 -0.240 0.000 2.364 122 C HA 0.277 4.687 4.460 -0.083 0.000 0.356 122 C C -0.931 173.992 174.990 -0.111 0.000 1.201 122 C CA -0.353 58.588 59.018 -0.129 0.000 2.227 122 C CB 1.177 28.852 27.740 -0.109 0.000 2.387 122 C HN -0.111 7.908 8.230 -0.353 0.000 0.546 123 L N 1.422 122.607 121.223 -0.064 0.000 2.399 123 L HA 0.360 4.675 4.340 -0.043 0.000 0.265 123 L C -0.636 176.213 176.870 -0.035 0.000 1.089 123 L CA -2.328 52.489 54.840 -0.040 0.000 0.802 123 L CB -0.093 41.955 42.059 -0.019 0.000 1.180 123 L HN 0.285 8.484 8.230 -0.051 0.000 0.454 124 P HA 0.082 4.492 4.420 -0.017 0.000 0.279 124 P C -1.230 176.067 177.300 -0.005 0.000 1.282 124 P CA -0.943 62.151 63.100 -0.010 0.000 0.788 124 P CB 0.855 32.559 31.700 0.006 0.000 1.139 125 S N -1.788 113.915 115.700 0.004 0.000 2.654 125 S HA 0.134 4.605 4.470 0.002 0.000 0.283 125 S C 0.406 175.015 174.600 0.015 0.000 1.180 125 S CA -0.877 57.329 58.200 0.010 0.000 1.021 125 S CB 1.722 64.933 63.200 0.017 0.000 1.018 125 S HN 0.177 8.492 8.310 0.010 0.000 0.532 126 M N 1.642 121.256 119.600 0.023 0.000 2.273 126 M HA -0.460 3.950 4.480 -0.116 0.000 0.424 126 M C 0.284 176.673 176.300 0.150 0.000 1.461 126 M CA 1.531 56.862 55.300 0.051 0.000 0.819 126 M CB -1.623 31.083 32.600 0.176 0.000 2.023 126 M HN 0.425 8.730 8.290 0.025 0.000 0.510 127 Y N -1.766 118.482 120.300 -0.087 0.000 3.414 127 Y HA -0.518 3.973 4.550 -0.098 0.000 0.214 127 Y C -0.835 175.078 175.900 0.021 0.000 1.153 127 Y CA 1.089 59.113 58.100 -0.128 0.000 1.363 127 Y CB -3.072 35.192 38.460 -0.327 0.000 1.370 127 Y HN 0.416 8.244 8.280 -0.630 0.074 0.605 128 N N -0.332 118.447 118.700 0.132 0.000 2.425 128 N HA 0.064 4.872 4.740 0.113 0.000 0.268 128 N C -1.443 174.124 175.510 0.096 0.000 0.991 128 N CA -0.550 52.562 53.050 0.103 0.000 0.931 128 N CB 1.553 40.077 38.487 0.061 0.000 1.130 128 N HN -0.473 7.922 8.380 0.082 0.035 0.493 129 D N 5.673 126.134 120.400 0.101 0.000 2.477 129 D HA 0.372 5.047 4.640 0.059 0.000 0.234 129 D C -2.234 174.091 176.300 0.042 0.000 1.048 129 D CA -1.946 52.100 54.000 0.078 0.000 0.959 129 D CB 1.725 42.594 40.800 0.114 0.000 1.408 129 D HN -0.121 8.314 8.370 0.108 0.000 0.496 130 P HA 0.005 4.410 4.420 -0.024 0.000 0.271 130 P C -1.293 176.000 177.300 -0.011 0.000 1.244 130 P CA 0.077 63.166 63.100 -0.018 0.000 0.793 130 P CB 0.972 32.648 31.700 -0.041 0.000 0.984 131 Q N -1.417 118.343 119.800 -0.067 0.000 2.260 131 Q HA 0.225 4.573 4.340 0.012 0.000 0.238 131 Q C 0.598 176.505 176.000 -0.154 0.000 0.948 131 Q CA -1.283 54.454 55.803 -0.111 0.000 0.895 131 Q CB 1.580 30.166 28.738 -0.254 0.000 1.218 131 Q HN 0.339 8.553 8.270 -0.092 0.000 0.470 132 F N -0.923 119.014 119.950 -0.022 0.000 2.589 132 F HA -0.529 4.020 4.527 -0.061 -0.059 0.352 132 F C 0.508 176.280 175.800 -0.046 0.000 1.168 132 F CA 0.724 58.696 58.000 -0.046 0.000 1.353 132 F CB 0.029 39.001 39.000 -0.048 0.000 1.116 132 F HN 0.084 8.512 8.300 0.213 0.000 0.608 133 G N 2.734 111.531 108.800 -0.005 0.000 2.397 133 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.211 133 G HA3 -0.394 3.448 3.960 -0.197 0.000 0.211 133 G C -0.632 174.208 174.900 -0.100 0.000 1.077 133 G CA -0.015 45.035 45.100 -0.083 0.000 0.649 133 G HN 0.847 9.072 8.290 0.082 0.115 0.511 134 T N 5.457 119.938 114.554 -0.121 0.000 2.923 134 T HA -0.389 3.902 4.350 -0.099 0.000 0.309 134 T C -0.866 173.783 174.700 -0.085 0.000 1.059 134 T CA 1.757 63.798 62.100 -0.098 0.000 1.133 134 T CB 0.394 69.208 68.868 -0.091 0.000 1.053 134 T HN -0.337 7.733 8.240 -0.154 0.077 0.530 135 S N 4.209 119.862 115.700 -0.078 0.000 2.480 135 S HA 0.666 5.260 4.470 -0.085 -0.176 0.286 135 S C -0.333 174.222 174.600 -0.075 0.000 1.180 135 S CA -0.331 57.823 58.200 -0.077 0.000 1.075 135 S CB 1.004 64.165 63.200 -0.065 0.000 0.996 135 S HN 0.087 8.353 8.310 -0.073 0.000 0.487 136 c N 3.638 122.185 118.600 -0.088 0.000 3.044 136 c HA 0.603 5.208 4.570 -0.067 -0.075 0.315 136 c C -1.518 172.527 174.090 -0.075 0.000 1.320 136 c CA -1.578 54.699 56.329 -0.088 0.000 1.582 136 c CB 4.591 47.022 42.510 -0.132 0.000 2.039 136 c HN 1.085 9.256 8.230 -0.098 0.000 0.466 137 E N -0.834 119.338 120.200 -0.047 0.000 2.256 137 E HA 1.041 5.506 4.350 -0.046 -0.143 0.267 137 E C -1.249 175.344 176.600 -0.011 0.000 0.892 137 E CA -2.241 54.142 56.400 -0.028 0.000 0.775 137 E CB 3.040 32.741 29.700 0.001 0.000 1.207 137 E HN 0.669 9.007 8.360 -0.036 0.000 0.420 138 I N -5.236 115.328 120.570 -0.010 0.000 2.740 138 I HA 1.000 5.389 4.170 0.068 -0.178 0.303 138 I C -1.568 174.537 176.117 -0.020 0.000 1.044 138 I CA -2.250 59.069 61.300 0.032 0.000 1.064 138 I CB 3.719 41.766 38.000 0.078 0.000 1.249 138 I HN 0.558 8.751 8.210 -0.029 0.000 0.433 139 T N 1.594 116.129 114.554 -0.032 0.000 2.883 139 T HA 0.603 4.946 4.350 -0.236 -0.135 0.301 139 T C -1.471 173.043 174.700 -0.310 0.000 1.158 139 T CA -2.487 59.477 62.100 -0.226 0.000 1.007 139 T CB 1.688 70.386 68.868 -0.283 0.000 1.186 139 T HN -0.273 7.999 8.240 0.055 0.000 0.499 140 G N 1.698 110.168 108.800 -0.550 0.000 2.337 140 G HA2 0.170 3.716 3.960 -0.690 0.000 0.298 140 G HA3 0.170 4.201 3.960 -0.110 -0.137 0.298 140 G C -2.470 172.133 174.900 -0.494 0.000 1.335 140 G CA 0.420 45.247 45.100 -0.454 0.000 0.875 140 G HN -0.177 7.751 8.290 -0.603 0.000 0.579 141 F N 0.114 119.938 119.950 -0.210 0.000 2.684 141 F HA 0.343 4.736 4.527 -0.223 0.000 0.298 141 F C 0.434 175.975 175.800 -0.431 0.000 1.120 141 F CA -1.308 56.499 58.000 -0.323 0.000 1.332 141 F CB 0.305 38.968 39.000 -0.562 0.000 0.986 141 F HN 0.482 8.809 8.300 0.046 0.000 0.524 142 G N -0.714 107.963 108.800 -0.206 0.000 2.580 142 G HA2 0.124 3.564 3.960 -0.867 0.000 0.278 142 G HA3 0.124 4.046 3.960 -0.199 -0.081 0.278 142 G C -0.888 173.958 174.900 -0.091 0.000 1.212 142 G CA -0.669 44.234 45.100 -0.329 0.000 0.939 142 G HN -0.540 7.841 8.290 -0.130 -0.169 0.513 143 K N -0.984 119.450 120.400 0.057 0.000 2.591 143 K HA -0.409 4.047 4.320 0.226 0.000 0.280 143 K C -0.163 176.479 176.600 0.070 0.000 0.964 143 K CA 1.912 58.291 56.287 0.154 0.000 1.014 143 K CB 0.214 32.822 32.500 0.181 0.000 0.877 143 K HN -0.012 8.275 8.250 0.062 0.000 0.502 144 E N -0.993 119.249 120.200 0.071 0.000 2.431 144 E HA 0.124 4.738 4.350 0.001 -0.263 0.200 144 E C -0.468 176.152 176.600 0.034 0.000 0.995 144 E CA 0.903 57.321 56.400 0.031 0.000 0.915 144 E CB 1.583 31.306 29.700 0.039 0.000 0.930 144 E HN -0.154 8.420 8.360 0.095 -0.157 0.496 145 A N -1.779 121.074 122.820 0.054 0.000 2.539 145 A HA 0.376 4.723 4.320 0.046 0.000 0.296 145 A C 0.062 177.689 177.584 0.071 0.000 1.073 145 A CA -0.862 51.208 52.037 0.054 0.000 0.700 145 A CB 1.940 20.972 19.000 0.052 0.000 1.296 145 A HN -0.732 7.559 8.150 0.070 -0.099 0.405 146 S N 0.815 116.556 115.700 0.069 0.000 2.447 146 S HA -0.196 4.329 4.470 0.092 0.000 0.233 146 S C 1.385 176.040 174.600 0.091 0.000 1.006 146 S CA 2.534 60.783 58.200 0.081 0.000 0.957 146 S CB 0.046 63.288 63.200 0.070 0.000 0.773 146 S HN 0.568 8.914 8.310 0.060 0.000 0.507 147 T N -4.692 109.914 114.554 0.087 0.000 3.081 147 T HA -0.140 4.271 4.350 0.102 0.000 0.255 147 T C -0.020 174.767 174.700 0.145 0.000 1.113 147 T CA -0.168 61.995 62.100 0.103 0.000 1.082 147 T CB -0.151 68.769 68.868 0.087 0.000 0.939 147 T HN -0.437 7.812 8.240 0.076 0.037 0.506 148 D N 3.453 123.923 120.400 0.117 0.000 2.368 148 D HA -0.073 4.615 4.640 0.080 0.000 0.240 148 D C -0.420 175.965 176.300 0.141 0.000 1.169 148 D CA 0.435 54.484 54.000 0.082 0.000 0.906 148 D CB 1.022 41.836 40.800 0.022 0.000 1.187 148 D HN -0.581 7.689 8.370 0.099 0.159 0.435 149 Y N -4.617 115.699 120.300 0.027 0.000 2.563 149 Y HA 0.118 4.664 4.550 -0.006 0.000 0.250 149 Y C -1.698 174.157 175.900 -0.076 0.000 1.126 149 Y CA -0.317 57.775 58.100 -0.014 0.000 1.231 149 Y CB 0.471 38.923 38.460 -0.015 0.000 1.288 149 Y HN -0.116 7.879 8.280 -0.476 0.000 0.537 150 L N -1.369 119.638 121.223 -0.359 0.000 2.301 150 L HA 0.217 4.376 4.340 -0.302 0.000 0.264 150 L C -1.268 175.565 176.870 -0.062 0.000 1.016 150 L CA -1.420 53.245 54.840 -0.292 0.000 0.821 150 L CB 2.242 44.126 42.059 -0.292 0.000 1.346 150 L HN -0.838 7.106 8.230 -0.385 0.055 0.429 151 Y N -0.636 119.645 120.300 -0.031 0.000 2.457 151 Y HA 0.380 4.944 4.550 0.025 0.000 0.333 151 Y C -1.622 174.283 175.900 0.008 0.000 1.119 151 Y CA -3.933 54.171 58.100 0.006 0.000 1.143 151 Y CB -0.031 38.430 38.460 0.002 0.000 1.230 151 Y HN 0.033 8.277 8.280 -0.060 0.000 0.469 152 P HA 0.027 4.538 4.420 0.152 0.000 0.270 152 P C -1.422 175.989 177.300 0.183 0.000 1.223 152 P CA -0.535 62.689 63.100 0.206 0.000 0.785 152 P CB 1.209 33.082 31.700 0.288 0.000 0.923 153 E N -1.176 119.098 120.200 0.124 0.000 2.415 153 E HA 0.052 4.398 4.350 -0.007 0.000 0.197 153 E C -0.834 175.863 176.600 0.162 0.000 1.007 153 E CA 1.155 57.591 56.400 0.059 0.000 0.890 153 E CB 1.030 30.725 29.700 -0.009 0.000 0.891 153 E HN 0.477 8.899 8.360 0.103 0.000 0.496 154 Q N -1.044 118.888 119.800 0.220 0.000 2.306 154 Q HA 0.360 4.983 4.340 0.243 -0.137 0.265 154 Q C -0.445 175.739 176.000 0.306 0.000 1.022 154 Q CA -1.164 54.779 55.803 0.233 0.000 0.853 154 Q CB 2.231 30.940 28.738 -0.048 0.000 1.327 154 Q HN -0.699 7.661 8.270 0.218 0.041 0.449 155 L N 5.285 126.554 121.223 0.077 0.000 2.483 155 L HA -0.007 3.765 4.340 -0.946 0.000 0.276 155 L C -1.014 175.747 176.870 -0.182 0.000 1.213 155 L CA 0.732 55.308 54.840 -0.441 0.000 0.843 155 L CB 0.956 42.688 42.059 -0.546 0.000 1.107 155 L HN 0.236 8.544 8.230 0.129 0.000 0.487 156 K N 3.208 123.400 120.400 -0.347 0.000 2.400 156 K HA 0.809 5.123 4.320 -0.254 -0.146 0.246 156 K C -1.631 174.782 176.600 -0.311 0.000 0.995 156 K CA -1.638 54.469 56.287 -0.300 0.000 0.840 156 K CB 4.107 36.404 32.500 -0.338 0.000 1.293 156 K HN -0.138 7.786 8.250 -0.543 0.000 0.445 157 M N 0.235 119.685 119.600 -0.250 0.000 2.578 157 M HA 0.870 5.422 4.480 -0.186 -0.183 0.276 157 M C -2.260 173.950 176.300 -0.151 0.000 1.245 157 M CA -0.482 54.706 55.300 -0.186 0.000 0.871 157 M CB 4.855 37.361 32.600 -0.158 0.000 1.722 157 M HN 0.606 8.736 8.290 -0.266 0.000 0.473 158 T N 1.178 115.668 114.554 -0.107 0.000 2.749 158 T HA 0.379 4.841 4.350 -0.095 -0.168 0.310 158 T C -2.490 172.170 174.700 -0.066 0.000 1.496 158 T CA -1.328 60.719 62.100 -0.089 0.000 1.006 158 T CB 2.492 71.307 68.868 -0.088 0.000 1.457 158 T HN 0.189 8.375 8.240 -0.090 0.000 0.497 159 V N 2.493 122.368 119.914 -0.065 0.000 2.495 159 V HA 0.774 5.035 4.120 -0.061 -0.178 0.298 159 V C -1.513 174.536 176.094 -0.075 0.000 1.031 159 V CA -1.040 61.221 62.300 -0.064 0.000 0.871 159 V CB 2.223 34.010 31.823 -0.059 0.000 0.988 159 V HN 0.347 8.495 8.190 -0.069 0.000 0.432 160 V N 6.666 126.529 119.914 -0.085 0.000 3.102 160 V HA 0.352 4.407 4.120 -0.108 0.000 0.312 160 V C -2.425 173.600 176.094 -0.115 0.000 1.135 160 V CA -2.487 59.752 62.300 -0.102 0.000 1.022 160 V CB 5.352 37.127 31.823 -0.080 0.000 1.056 160 V HN 1.021 9.159 8.190 -0.087 0.000 0.436 161 K N 1.962 122.287 120.400 -0.124 0.000 2.203 161 K HA 0.770 5.226 4.320 -0.100 -0.197 0.251 161 K C -0.769 175.772 176.600 -0.099 0.000 0.944 161 K CA -2.291 53.932 56.287 -0.106 0.000 0.829 161 K CB 3.223 35.665 32.500 -0.096 0.000 1.125 161 K HN 0.521 8.580 8.250 -0.141 0.106 0.430 162 L N 1.102 122.279 121.223 -0.077 0.000 2.380 162 L HA 0.184 4.592 4.340 -0.094 -0.124 0.273 162 L C 0.230 177.105 176.870 0.008 0.000 1.138 162 L CA 0.123 54.929 54.840 -0.057 0.000 0.832 162 L CB 0.184 42.220 42.059 -0.038 0.000 1.124 162 L HN 0.254 8.439 8.230 -0.075 0.000 0.454 163 I N -3.053 117.507 120.570 -0.016 0.000 3.023 163 I HA 0.475 4.686 4.170 0.068 0.000 0.312 163 I C -1.198 174.867 176.117 -0.086 0.000 1.056 163 I CA -1.983 59.311 61.300 -0.010 0.000 1.033 163 I CB 2.780 40.763 38.000 -0.029 0.000 1.233 163 I HN 0.483 8.660 8.210 -0.054 0.000 0.462 164 S N -0.967 114.625 115.700 -0.180 0.000 2.645 164 S HA 0.062 4.431 4.470 -0.167 0.000 0.266 164 S C 0.921 175.348 174.600 -0.289 0.000 1.258 164 S CA -0.515 57.533 58.200 -0.254 0.000 0.990 164 S CB 1.419 64.359 63.200 -0.434 0.000 0.967 164 S HN 0.381 8.560 8.310 -0.218 0.000 0.556 165 H N 2.831 121.859 119.070 -0.069 0.000 2.333 165 H HA -0.161 4.385 4.556 -0.017 0.000 0.302 165 H C 2.374 177.650 175.328 -0.086 0.000 1.075 165 H CA 4.654 60.677 56.048 -0.041 0.000 1.348 165 H CB -0.149 29.608 29.762 -0.008 0.000 1.393 165 H HN 0.705 9.017 8.280 0.052 0.000 0.509 166 R N -0.986 119.510 120.500 -0.006 0.000 2.113 166 R HA -0.384 3.933 4.340 -0.038 0.000 0.244 166 R C 1.701 177.893 176.300 -0.181 0.000 1.142 166 R CA 3.415 59.466 56.100 -0.082 0.000 0.953 166 R CB -0.704 29.529 30.300 -0.111 0.000 0.860 166 R HN 0.415 8.701 8.270 0.027 0.000 0.438 167 E N -2.138 117.907 120.200 -0.257 0.000 2.072 167 E HA -0.272 3.819 4.350 -0.430 0.000 0.191 167 E C 2.087 178.288 176.600 -0.665 0.000 0.985 167 E CA 2.593 58.736 56.400 -0.428 0.000 0.801 167 E CB -0.116 29.378 29.700 -0.343 0.000 0.750 167 E HN -0.593 7.618 8.360 -0.240 0.004 0.452 168 c N -0.680 117.706 118.600 -0.356 0.000 2.457 168 c HA -0.265 4.202 4.570 -0.171 0.000 0.278 168 c C 0.060 174.096 174.090 -0.089 0.000 1.309 168 c CA 1.814 58.032 56.329 -0.185 0.000 1.735 168 c CB -0.770 41.733 42.510 -0.011 0.000 1.992 168 c HN -0.328 7.677 8.230 -0.245 0.078 0.493 169 Q N -0.271 119.495 119.800 -0.057 0.000 2.664 169 Q HA 0.082 4.661 4.340 0.112 -0.171 0.223 169 Q C 0.765 176.751 176.000 -0.024 0.000 1.298 169 Q CA -0.508 55.312 55.803 0.029 0.000 0.965 169 Q CB -1.812 26.964 28.738 0.062 0.000 1.510 169 Q HN 0.160 8.384 8.270 -0.076 0.000 0.567 170 H N 0.941 120.080 119.070 0.115 0.000 2.480 170 H HA -0.428 4.159 4.556 0.053 0.000 0.342 170 H C -1.065 174.331 175.328 0.113 0.000 0.895 170 H CA 1.225 57.333 56.048 0.099 0.000 1.149 170 H CB -1.029 28.773 29.762 0.068 0.000 1.467 170 H HN 0.237 8.789 8.280 0.453 0.000 0.369 171 Y N -1.652 118.441 120.300 -0.345 0.000 2.797 171 Y HA 0.533 4.964 4.550 -0.558 -0.215 0.120 171 Y C 0.142 175.888 175.900 -0.257 0.000 0.876 171 Y CA -1.474 56.339 58.100 -0.479 0.000 1.835 171 Y CB 2.229 40.401 38.460 -0.480 0.000 1.190 171 Y HN -0.595 7.735 8.280 0.083 0.000 0.295 172 Y N -4.284 116.138 120.300 0.203 0.000 2.527 172 Y HA 0.117 4.769 4.550 0.170 0.000 0.247 172 Y C 0.171 176.164 175.900 0.155 0.000 1.138 172 Y CA -1.365 56.847 58.100 0.187 0.000 1.228 172 Y CB 1.054 39.666 38.460 0.253 0.000 1.252 172 Y HN 0.015 8.412 8.280 0.195 0.000 0.531 173 G N 0.341 109.286 108.800 0.243 0.000 2.627 173 G HA2 -0.506 3.703 3.960 0.120 0.000 0.312 173 G HA3 -0.506 3.542 3.960 0.147 0.000 0.312 173 G C 0.734 175.736 174.900 0.170 0.000 1.299 173 G CA 1.345 46.543 45.100 0.163 0.000 0.989 173 G HN -0.712 7.697 8.290 0.199 0.000 0.547 174 S N 2.136 117.915 115.700 0.133 0.000 2.603 174 S HA -0.170 4.374 4.470 0.123 0.000 0.229 174 S C 0.310 175.002 174.600 0.152 0.000 0.972 174 S CA 1.382 59.655 58.200 0.122 0.000 0.935 174 S CB -0.802 62.445 63.200 0.078 0.000 0.769 174 S HN 0.264 8.640 8.310 0.111 0.000 0.536 175 E N -0.266 120.046 120.200 0.186 0.000 2.204 175 E HA -0.196 4.224 4.350 0.117 0.000 0.194 175 E C -0.318 176.459 176.600 0.295 0.000 0.989 175 E CA 1.745 58.252 56.400 0.177 0.000 0.824 175 E CB 0.347 30.127 29.700 0.134 0.000 0.756 175 E HN -0.465 7.935 8.360 0.205 0.083 0.477 176 V N -1.005 119.112 119.914 0.338 0.000 2.509 176 V HA 0.001 4.366 4.120 0.407 0.000 0.284 176 V C -0.778 175.473 176.094 0.261 0.000 1.047 176 V CA 0.278 62.784 62.300 0.343 0.000 0.952 176 V CB 0.865 32.883 31.823 0.325 0.000 0.988 176 V HN -0.907 7.439 8.190 0.313 0.032 0.469 177 T N 1.646 116.348 114.554 0.247 0.000 2.905 177 T HA 0.450 4.881 4.350 0.136 0.000 0.283 177 T C 1.060 175.824 174.700 0.107 0.000 1.031 177 T CA -2.389 59.812 62.100 0.168 0.000 1.002 177 T CB 2.291 71.267 68.868 0.181 0.000 1.200 177 T HN -0.661 7.742 8.240 0.271 0.000 0.560 178 T N -4.886 109.670 114.554 0.003 0.000 2.977 178 T HA -0.238 3.900 4.350 -0.353 0.000 0.271 178 T C 1.067 175.686 174.700 -0.134 0.000 1.105 178 T CA 2.687 64.708 62.100 -0.132 0.000 1.116 178 T CB -0.401 68.434 68.868 -0.056 0.000 0.878 178 T HN 0.303 8.557 8.240 0.024 0.000 0.509 179 K N 0.153 120.548 120.400 -0.008 0.000 2.410 179 K HA 0.147 4.344 4.320 -0.205 0.000 0.200 179 K C -1.479 175.197 176.600 0.128 0.000 1.023 179 K CA -0.339 55.947 56.287 -0.001 0.000 1.149 179 K CB 0.306 32.859 32.500 0.089 0.000 0.859 179 K HN -0.650 7.577 8.250 0.064 0.062 0.514 180 M N -2.120 117.562 119.600 0.136 0.000 2.727 180 M HA 0.773 5.518 4.480 0.174 -0.161 0.300 180 M C -1.732 174.685 176.300 0.196 0.000 1.246 180 M CA -1.032 54.374 55.300 0.176 0.000 0.835 180 M CB 5.414 38.131 32.600 0.196 0.000 1.755 180 M HN -0.400 7.878 8.290 0.122 0.085 0.473 181 L N -3.649 117.657 121.223 0.139 0.000 2.409 181 L HA 0.518 4.847 4.340 -0.018 0.000 0.262 181 L C -1.890 175.018 176.870 0.063 0.000 0.992 181 L CA -1.349 53.528 54.840 0.062 0.000 0.817 181 L CB 5.027 47.117 42.059 0.052 0.000 1.350 181 L HN 0.218 8.532 8.230 0.139 0.000 0.411 182 c N -0.089 118.496 118.600 -0.024 0.000 2.456 182 c HA 1.041 5.902 4.570 0.129 -0.213 0.325 182 c C -1.233 172.870 174.090 0.023 0.000 1.217 182 c CA -1.446 54.911 56.329 0.047 0.000 1.687 182 c CB 2.364 44.882 42.510 0.014 0.000 2.270 182 c HN 0.847 8.994 8.230 -0.139 0.000 0.499 183 A N 2.413 125.288 122.820 0.092 0.000 2.422 183 A HA 1.151 5.599 4.320 -0.064 -0.167 0.302 183 A C -2.427 175.167 177.584 0.017 0.000 1.041 183 A CA -1.345 50.681 52.037 -0.019 0.000 0.708 183 A CB 3.459 22.346 19.000 -0.189 0.000 1.257 183 A HN 0.532 8.814 8.150 0.220 0.000 0.414 184 A N 1.710 124.476 122.820 -0.091 0.000 4.208 184 A HA 0.364 4.638 4.320 -0.076 0.000 0.243 184 A C -0.722 176.681 177.584 -0.301 0.000 0.946 184 A CA -0.215 51.705 52.037 -0.194 0.000 0.652 184 A CB 2.006 20.767 19.000 -0.399 0.000 1.617 184 A HN 0.625 8.702 8.150 -0.122 0.000 0.824 185 Q N -0.554 119.055 119.800 -0.318 0.000 2.065 185 Q HA -0.441 3.877 4.340 -0.035 0.000 0.304 185 Q C -0.843 175.140 176.000 -0.028 0.000 1.022 185 Q CA 0.667 56.392 55.803 -0.129 0.000 1.010 185 Q CB -1.797 26.921 28.738 -0.034 0.000 1.344 185 Q HN 0.525 8.637 8.270 -0.264 0.000 0.543 186 W N -7.828 113.461 121.300 -0.018 0.000 7.375 186 W HA -0.294 4.349 4.660 -0.029 0.000 0.411 186 W C -0.558 175.947 176.519 -0.022 0.000 1.571 186 W CA 0.117 57.446 57.345 -0.028 0.000 1.190 186 W CB -2.684 26.750 29.460 -0.043 0.000 2.764 186 W HN 0.035 7.624 8.180 -0.984 0.000 1.663 187 K N -2.767 117.671 120.400 0.063 0.000 2.365 187 K HA 0.207 4.568 4.320 0.070 0.000 0.195 187 K C -0.032 176.580 176.600 0.019 0.000 1.079 187 K CA 0.015 56.327 56.287 0.042 0.000 0.979 187 K CB 2.593 35.097 32.500 0.007 0.000 0.929 187 K HN -0.166 8.340 8.250 -0.027 -0.273 0.523 188 T N -2.005 112.547 114.554 -0.003 0.000 2.906 188 T HA 0.321 4.807 4.350 -0.007 -0.140 0.295 188 T C -2.474 172.230 174.700 0.007 0.000 1.075 188 T CA -1.816 60.276 62.100 -0.013 0.000 1.005 188 T CB 1.526 70.367 68.868 -0.044 0.000 1.136 188 T HN -0.645 7.582 8.240 -0.022 0.000 0.498 189 D N 1.155 121.564 120.400 0.015 0.000 2.827 189 D HA 0.268 4.940 4.640 0.054 0.000 0.336 189 D C -2.038 174.288 176.300 0.043 0.000 1.374 189 D CA -0.835 53.194 54.000 0.048 0.000 0.794 189 D CB 2.359 43.205 40.800 0.077 0.000 1.364 189 D HN -0.360 8.009 8.370 -0.002 0.000 0.464 190 S N -1.742 114.000 115.700 0.068 0.000 2.672 190 S HA 0.259 4.842 4.470 0.035 -0.093 0.276 190 S C -1.586 173.034 174.600 0.033 0.000 1.207 190 S CA -0.507 57.723 58.200 0.049 0.000 1.002 190 S CB 1.743 64.978 63.200 0.059 0.000 0.998 190 S HN 0.254 8.619 8.310 0.092 0.000 0.542 191 c N -1.484 117.134 118.600 0.029 0.000 3.293 191 c HA 0.244 4.847 4.570 0.055 0.000 0.362 191 c C -1.486 172.640 174.090 0.060 0.000 1.539 191 c CA -0.700 55.659 56.329 0.050 0.000 1.201 191 c CB 3.274 45.818 42.510 0.057 0.000 1.770 191 c HN 0.368 8.874 8.230 0.021 -0.263 0.440 192 Q N 1.924 121.783 119.800 0.099 0.000 2.283 192 Q HA -0.334 4.087 4.340 0.136 0.000 0.301 192 Q C 0.681 176.748 176.000 0.112 0.000 1.063 192 Q CA 2.252 58.140 55.803 0.142 0.000 0.952 192 Q CB 0.608 29.465 28.738 0.198 0.000 1.166 192 Q HN 0.521 8.854 8.270 0.104 0.000 0.381 193 G N 6.033 114.876 108.800 0.072 0.000 2.238 193 G HA2 -0.392 3.528 3.960 -0.066 0.000 0.217 193 G HA3 -0.392 3.159 3.960 -0.681 0.000 0.217 193 G C 0.128 174.996 174.900 -0.055 0.000 0.996 193 G CA 0.694 45.678 45.100 -0.194 0.000 0.632 193 G HN 0.907 9.270 8.290 0.121 0.000 0.503 194 D N 0.749 121.154 120.400 0.008 0.000 2.346 194 D HA 0.096 4.801 4.640 0.108 0.000 0.206 194 D C 0.278 176.631 176.300 0.089 0.000 1.001 194 D CA 0.883 54.923 54.000 0.066 0.000 0.871 194 D CB 0.716 41.540 40.800 0.039 0.000 0.943 194 D HN 0.185 8.476 8.370 0.016 0.088 0.518 195 S N -0.673 115.062 115.700 0.059 0.000 2.571 195 S HA -0.582 4.075 4.470 0.064 -0.149 0.298 195 S C 1.149 175.737 174.600 -0.020 0.000 1.280 195 S CA 2.617 60.839 58.200 0.037 0.000 1.052 195 S CB 0.180 63.385 63.200 0.008 0.000 0.799 195 S HN -0.346 8.002 8.310 0.064 0.000 0.501 196 G N 3.619 112.410 108.800 -0.015 0.000 2.284 196 G HA2 -0.492 3.511 3.960 -0.016 0.000 0.261 196 G HA3 -0.492 3.532 3.960 -0.082 -0.114 0.261 196 G C -0.068 174.873 174.900 0.069 0.000 0.997 196 G CA 0.339 45.428 45.100 -0.017 0.000 0.621 196 G HN 0.721 9.021 8.290 0.017 0.000 0.534 197 G N 0.807 109.695 108.800 0.146 0.000 2.621 197 G HA2 0.317 4.428 3.960 0.251 0.000 0.271 197 G HA3 0.317 4.507 3.960 0.383 0.000 0.271 197 G C -2.755 172.294 174.900 0.248 0.000 1.236 197 G CA -1.725 43.539 45.100 0.272 0.000 0.958 197 G HN -0.377 7.883 8.290 0.132 0.110 0.512 198 P HA 0.591 5.257 4.420 0.181 -0.138 0.287 198 P C -1.939 175.471 177.300 0.183 0.000 1.279 198 P CA -1.560 61.673 63.100 0.222 0.000 0.867 198 P CB 2.399 34.246 31.700 0.244 0.000 1.127 199 L N 2.168 123.445 121.223 0.090 0.000 2.345 199 L HA 0.473 4.927 4.340 -0.048 -0.143 0.274 199 L C -2.093 174.743 176.870 -0.057 0.000 0.999 199 L CA -0.947 53.859 54.840 -0.056 0.000 0.849 199 L CB 1.963 43.860 42.059 -0.271 0.000 1.220 199 L HN 0.284 8.561 8.230 0.079 0.000 0.422 200 V N 7.897 127.788 119.914 -0.038 0.000 2.459 200 V HA 0.887 5.185 4.120 -0.105 -0.240 0.295 200 V C -0.888 175.165 176.094 -0.068 0.000 1.029 200 V CA -1.557 60.703 62.300 -0.067 0.000 0.874 200 V CB 1.990 33.796 31.823 -0.028 0.000 0.985 200 V HN 0.451 8.634 8.190 -0.011 0.000 0.438 201 c N 4.957 123.507 118.600 -0.084 0.000 3.213 201 c HA 0.457 4.991 4.570 -0.060 0.000 0.319 201 c C -1.465 172.585 174.090 -0.067 0.000 1.386 201 c CA -1.726 54.561 56.329 -0.070 0.000 1.494 201 c CB 4.352 46.817 42.510 -0.075 0.000 1.905 201 c HN 0.826 8.995 8.230 -0.102 0.000 0.456 202 S N 0.963 116.631 115.700 -0.054 0.000 2.462 202 S HA 0.924 5.592 4.470 -0.056 -0.232 0.294 202 S C -0.901 173.672 174.600 -0.045 0.000 1.144 202 S CA -0.792 57.379 58.200 -0.048 0.000 1.088 202 S CB 0.866 64.046 63.200 -0.034 0.000 1.009 202 S HN 0.390 8.669 8.310 -0.051 0.000 0.484 203 L N 4.892 126.089 121.223 -0.044 0.000 2.409 203 L HA 0.345 4.667 4.340 -0.031 0.000 0.272 203 L C -0.728 176.126 176.870 -0.028 0.000 0.980 203 L CA -0.679 54.142 54.840 -0.033 0.000 0.826 203 L CB 2.953 44.995 42.059 -0.029 0.000 1.268 203 L HN 0.853 8.945 8.230 -0.049 0.107 0.407 204 Q N 3.779 123.566 119.800 -0.022 0.000 2.411 204 Q HA -0.433 3.897 4.340 -0.016 0.000 0.305 204 Q C -0.274 175.716 176.000 -0.017 0.000 1.273 204 Q CA 0.822 56.615 55.803 -0.017 0.000 0.895 204 Q CB -1.581 27.150 28.738 -0.012 0.000 1.198 204 Q HN 0.897 9.154 8.270 -0.022 0.000 0.470 205 G N -5.321 103.468 108.800 -0.019 0.000 2.284 205 G HA2 -0.392 3.560 3.960 -0.013 0.000 0.230 205 G HA3 -0.392 3.561 3.960 -0.011 0.000 0.230 205 G C -0.692 174.197 174.900 -0.018 0.000 1.021 205 G CA -0.292 44.799 45.100 -0.015 0.000 0.619 205 G HN 0.006 8.266 8.290 -0.022 0.017 0.510 206 R N 0.316 120.799 120.500 -0.028 0.000 2.532 206 R HA 0.233 4.554 4.340 -0.031 0.000 0.272 206 R C -0.887 175.373 176.300 -0.067 0.000 1.032 206 R CA -1.320 54.754 56.100 -0.043 0.000 1.089 206 R CB 1.344 31.612 30.300 -0.053 0.000 1.098 206 R HN 0.051 8.144 8.270 -0.029 0.160 0.526 207 M N 2.183 121.724 119.600 -0.099 0.000 2.105 207 M HA 0.298 4.864 4.480 -0.107 -0.150 0.350 207 M C -0.191 175.970 176.300 -0.232 0.000 1.308 207 M CA -1.189 54.018 55.300 -0.156 0.000 1.108 207 M CB -0.858 31.618 32.600 -0.206 0.000 1.622 207 M HN 0.349 8.585 8.290 -0.091 0.000 0.468 208 T N 4.761 119.203 114.554 -0.186 0.000 2.885 208 T HA 0.511 4.912 4.350 -0.199 -0.170 0.285 208 T C -1.432 173.161 174.700 -0.178 0.000 1.019 208 T CA -1.130 60.866 62.100 -0.172 0.000 1.010 208 T CB 2.884 71.694 68.868 -0.097 0.000 1.022 208 T HN 1.039 9.086 8.240 -0.142 0.107 0.466 209 L N 5.970 127.093 121.223 -0.167 0.000 2.363 209 L HA 0.003 4.374 4.340 -0.131 -0.110 0.286 209 L C -0.772 176.065 176.870 -0.054 0.000 1.106 209 L CA 0.113 54.883 54.840 -0.117 0.000 0.859 209 L CB -0.018 41.990 42.059 -0.084 0.000 1.223 209 L HN 0.559 8.693 8.230 -0.161 0.000 0.446 210 T N 6.096 120.620 114.554 -0.051 0.000 3.040 210 T HA 0.120 4.469 4.350 -0.003 0.000 0.252 210 T C -0.139 174.565 174.700 0.006 0.000 1.064 210 T CA 2.437 64.522 62.100 -0.025 0.000 1.110 210 T CB 1.070 69.906 68.868 -0.054 0.000 0.921 210 T HN 0.678 8.875 8.240 -0.071 0.000 0.480 211 G N -1.314 107.487 108.800 0.002 0.000 2.690 211 G HA2 0.579 4.849 3.960 0.120 0.000 0.291 211 G HA3 0.579 4.581 3.960 0.070 0.000 0.291 211 G C -3.365 171.646 174.900 0.185 0.000 1.403 211 G CA -0.628 44.529 45.100 0.095 0.000 0.864 211 G HN -0.469 7.806 8.290 -0.024 0.000 0.480 212 I N -0.846 119.874 120.570 0.251 0.000 2.433 212 I HA 0.596 5.091 4.170 0.200 -0.205 0.292 212 I C -0.136 176.111 176.117 0.216 0.000 1.001 212 I CA -1.439 59.980 61.300 0.199 0.000 1.119 212 I CB 3.757 41.806 38.000 0.082 0.000 1.289 212 I HN -0.423 8.020 8.210 0.248 -0.084 0.438 213 V N 6.793 126.802 119.914 0.157 0.000 2.540 213 V HA -0.216 3.510 4.120 -0.656 0.000 0.297 213 V C -1.136 174.896 176.094 -0.103 0.000 1.024 213 V CA 2.037 64.254 62.300 -0.139 0.000 1.105 213 V CB -0.819 31.007 31.823 0.005 0.000 0.938 213 V HN 0.554 8.754 8.190 0.195 0.107 0.482 214 S N 7.176 122.743 115.700 -0.222 0.000 3.334 214 S HA 0.367 4.900 4.470 0.105 0.000 0.224 214 S C -1.311 173.345 174.600 0.094 0.000 0.959 214 S CA 0.877 59.084 58.200 0.012 0.000 0.815 214 S CB 2.304 65.558 63.200 0.089 0.000 0.861 214 S HN 0.005 7.994 8.310 -0.536 0.000 0.596 215 W N -3.245 117.951 121.300 -0.172 0.000 3.069 215 W HA 0.285 4.882 4.660 -0.104 0.000 0.390 215 W C -2.514 173.920 176.519 -0.141 0.000 1.130 215 W CA -1.397 55.869 57.345 -0.131 0.000 1.138 215 W CB 1.089 30.486 29.460 -0.105 0.000 1.497 215 W HN -0.564 7.404 8.180 -0.354 0.000 0.600 216 G N -3.600 105.319 108.800 0.198 0.000 2.376 216 G HA2 -0.024 3.845 3.960 -0.152 0.000 0.302 216 G HA3 -0.024 3.941 3.960 0.008 0.000 0.302 216 G C -2.453 172.574 174.900 0.212 0.000 1.586 216 G CA 0.245 45.379 45.100 0.056 0.000 0.907 216 G HN -0.176 8.384 8.290 0.450 0.000 0.655 220 c N 0.928 119.573 118.600 0.074 0.000 2.481 220 c HA 0.157 4.776 4.570 0.081 0.000 0.324 220 c C -0.299 173.837 174.090 0.076 0.000 1.170 220 c CA -0.504 55.870 56.329 0.075 0.000 1.361 220 c CB 1.165 43.717 42.510 0.069 0.000 1.977 220 c HN 0.262 8.530 8.230 0.064 0.000 0.459 221 A N 3.724 126.604 122.820 0.099 0.000 2.560 221 A HA -0.365 4.116 4.320 0.193 -0.045 0.299 221 A C -1.596 176.061 177.584 0.123 0.000 1.484 221 A CA 1.004 53.123 52.037 0.137 0.000 0.749 221 A CB -1.435 17.626 19.000 0.102 0.000 1.072 221 A HN 0.608 9.147 8.150 0.103 -0.327 0.426 222 L N -2.284 118.983 121.223 0.073 0.000 2.591 222 L HA -0.041 4.274 4.340 -0.042 0.000 0.197 222 L C 1.248 177.962 176.870 -0.260 0.000 1.537 222 L CA -0.397 54.407 54.840 -0.059 0.000 3.045 222 L CB 0.520 42.530 42.059 -0.081 0.000 2.859 222 L HN -0.567 7.716 8.230 0.089 0.000 0.957 223 D N -4.168 114.912 120.400 -2.199 0.000 3.057 223 D HA -0.351 2.985 4.640 -2.174 0.000 0.206 223 D C -1.136 174.330 176.300 -1.389 0.000 1.152 223 D CA 1.949 54.830 54.000 -1.865 0.000 0.654 223 D CB -1.291 38.720 40.800 -1.315 0.000 1.069 223 D HN 0.177 6.163 8.370 -3.973 0.000 0.403 224 K N -3.145 116.729 120.400 -0.876 0.000 2.679 224 K HA 0.538 4.306 4.320 -0.919 0.000 0.188 224 K C -2.381 174.173 176.600 -0.076 0.000 1.055 224 K CA -3.955 52.036 56.287 -0.493 0.000 1.006 224 K CB 0.069 32.468 32.500 -0.169 0.000 1.317 224 K HN -0.738 6.958 8.250 -0.923 0.000 0.584 225 P HA -0.146 4.468 4.420 0.324 0.000 0.272 225 P C -1.000 176.406 177.300 0.177 0.000 1.248 225 P CA -0.032 63.190 63.100 0.203 0.000 0.799 225 P CB 0.944 32.752 31.700 0.181 0.000 0.997 226 G N -2.699 106.190 108.800 0.147 0.000 2.389 226 G HA2 0.575 4.491 3.960 -0.073 0.000 0.317 226 G HA3 0.575 4.567 3.960 0.053 0.000 0.317 226 G C -2.071 172.757 174.900 -0.120 0.000 1.137 226 G CA -1.099 43.998 45.100 -0.004 0.000 0.870 226 G HN -0.002 8.401 8.290 0.188 0.000 0.496 227 V N 2.848 122.418 119.914 -0.572 0.000 2.581 227 V HA 0.772 4.942 4.120 -0.196 -0.168 0.303 227 V C -1.167 174.523 176.094 -0.674 0.000 1.041 227 V CA -1.264 60.664 62.300 -0.620 0.000 0.907 227 V CB 2.286 33.208 31.823 -1.502 0.000 0.994 227 V HN 0.518 8.293 8.190 -0.691 0.000 0.442 228 Y N 3.489 123.685 120.300 -0.174 0.000 2.570 228 Y HA 0.697 5.383 4.550 -0.044 -0.162 0.345 228 Y C 0.290 176.190 175.900 0.001 0.000 1.014 228 Y CA -2.362 55.703 58.100 -0.059 0.000 1.063 228 Y CB 4.131 42.572 38.460 -0.032 0.000 1.272 228 Y HN 1.046 9.419 8.280 0.155 0.000 0.477 229 T N 3.736 118.390 114.554 0.166 0.000 2.832 229 T HA 0.069 4.519 4.350 0.166 0.000 0.296 229 T C -0.817 173.993 174.700 0.184 0.000 0.968 229 T CA 1.082 63.262 62.100 0.134 0.000 1.107 229 T CB 0.790 69.638 68.868 -0.034 0.000 0.916 229 T HN 0.215 8.550 8.240 0.159 0.000 0.517 230 R N 8.582 129.222 120.500 0.234 0.000 2.893 230 R HA 0.017 4.433 4.340 0.125 0.000 0.243 230 R C 1.119 177.597 176.300 0.297 0.000 1.481 230 R CA -0.338 55.862 56.100 0.166 0.000 1.250 230 R CB -0.688 29.596 30.300 -0.026 0.000 1.213 230 R HN 0.110 8.549 8.270 0.281 0.000 0.609 231 V N 7.048 127.106 119.914 0.241 0.000 2.313 231 V HA -0.630 3.699 4.120 0.348 0.000 0.253 231 V C 1.424 177.649 176.094 0.217 0.000 1.070 231 V CA 4.247 66.699 62.300 0.253 0.000 1.057 231 V CB -0.254 31.643 31.823 0.124 0.000 0.653 231 V HN 0.060 8.324 8.190 0.168 0.027 0.450 232 S N -0.144 115.644 115.700 0.146 0.000 2.420 232 S HA -0.391 4.073 4.470 -0.010 0.000 0.237 232 S C 1.542 176.013 174.600 -0.216 0.000 1.023 232 S CA 3.495 61.720 58.200 0.042 0.000 0.991 232 S CB -0.268 63.014 63.200 0.136 0.000 0.792 232 S HN 0.319 8.707 8.310 0.148 0.010 0.488 233 H N 0.238 119.106 119.070 -0.336 0.000 2.539 233 H HA 0.068 3.867 4.556 -1.262 0.000 0.269 233 H C 0.543 175.433 175.328 -0.729 0.000 0.980 233 H CA 1.493 57.132 56.048 -0.681 0.000 1.152 233 H CB 0.044 29.554 29.762 -0.420 0.000 1.407 233 H HN -0.203 8.059 8.280 0.237 0.161 0.564 234 F N -2.968 116.957 119.950 -0.041 0.000 2.682 234 F HA 0.105 4.695 4.527 0.106 0.000 0.308 234 F C 0.058 175.932 175.800 0.125 0.000 1.093 234 F CA 0.530 58.575 58.000 0.077 0.000 1.244 234 F CB 1.384 40.438 39.000 0.090 0.000 1.052 234 F HN -0.082 8.103 8.300 0.120 0.187 0.573 235 L N 1.690 122.972 121.223 0.099 0.000 2.034 235 L HA -0.340 4.069 4.340 0.114 0.000 0.217 235 L C -0.556 176.374 176.870 0.100 0.000 1.077 235 L CA 5.232 60.114 54.840 0.071 0.000 0.769 235 L CB -3.361 38.673 42.059 -0.043 0.000 0.890 235 L HN -0.340 7.817 8.230 -0.041 0.048 0.435 236 P HA -0.266 4.190 4.420 0.060 0.000 0.214 236 P C 1.483 178.891 177.300 0.179 0.000 1.169 236 P CA 3.429 66.599 63.100 0.116 0.000 0.908 236 P CB -0.546 31.230 31.700 0.127 0.000 0.791 237 W N -1.746 119.635 121.300 0.136 0.000 2.315 237 W HA -0.309 4.471 4.660 0.200 0.000 0.323 237 W C 2.292 178.937 176.519 0.210 0.000 1.233 237 W CA 3.594 61.078 57.345 0.231 0.000 1.267 237 W CB -0.251 29.456 29.460 0.411 0.000 1.160 237 W HN -0.870 7.588 8.180 0.463 0.000 0.474 238 I N -1.105 119.667 120.570 0.338 0.000 2.113 238 I HA -0.731 3.356 4.170 -0.139 0.000 0.242 238 I C 2.205 178.225 176.117 -0.162 0.000 1.064 238 I CA 4.575 65.891 61.300 0.027 0.000 1.320 238 I CB -0.562 37.507 38.000 0.114 0.000 1.028 238 I HN 0.085 8.643 8.210 0.580 0.000 0.406 239 R N -0.575 119.869 120.500 -0.094 0.000 2.097 239 R HA -0.363 3.869 4.340 -0.179 0.000 0.236 239 R C 3.026 179.177 176.300 -0.249 0.000 1.135 239 R CA 3.181 59.189 56.100 -0.153 0.000 0.934 239 R CB -0.108 30.144 30.300 -0.081 0.000 0.846 239 R HN 0.177 8.448 8.270 0.000 0.000 0.431 240 S N -2.314 113.224 115.700 -0.270 0.000 2.421 240 S HA -0.282 3.979 4.470 -0.348 0.000 0.239 240 S C 1.155 175.315 174.600 -0.733 0.000 1.054 240 S CA 2.898 60.807 58.200 -0.484 0.000 1.035 240 S CB -0.204 62.629 63.200 -0.611 0.000 0.840 240 S HN 0.266 8.476 8.310 -0.167 0.000 0.475 241 H N -2.268 116.520 119.070 -0.470 0.000 2.681 241 H HA 0.205 4.551 4.556 -0.350 0.000 0.268 241 H C 0.523 175.442 175.328 -0.680 0.000 0.967 241 H CA 0.864 56.599 56.048 -0.521 0.000 1.233 241 H CB 1.744 31.104 29.762 -0.670 0.000 1.445 241 H HN -0.591 7.267 8.280 -0.452 0.151 0.494 242 T N 3.571 117.730 114.554 -0.658 0.000 3.471 242 T HA 0.098 3.775 4.350 -1.121 0.000 0.355 242 T C -1.536 172.933 174.700 -0.386 0.000 1.775 242 T CA 0.097 61.693 62.100 -0.840 0.000 1.305 242 T CB -0.786 67.519 68.868 -0.939 0.000 1.171 242 T HN 0.043 7.886 8.240 -0.517 0.087 0.776 243 K N 0.000 120.255 120.400 -0.242 0.000 2.780 243 K HA 0.000 4.238 4.320 -0.136 0.000 0.191 243 K CA 0.000 56.207 56.287 -0.134 0.000 0.838 243 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 243 K HN 0.000 8.068 8.250 -0.227 0.046 0.543