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 1gj9_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 4.163 4.170 -0.011 0.000 0.288 16 I C 0.000 176.095 176.117 -0.037 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.940 38.000 -0.101 0.000 1.214 17 I N 5.230 125.788 120.570 -0.020 0.000 2.321 17 I HA 0.373 4.692 4.170 -0.014 -0.158 0.291 17 I C 0.386 176.476 176.117 -0.045 0.000 0.998 17 I CA -2.495 58.797 61.300 -0.014 0.000 1.227 17 I CB -0.841 37.171 38.000 0.020 0.000 1.368 17 I HN 0.325 8.529 8.210 -0.009 0.000 0.466 18 G N 5.168 113.925 108.800 -0.072 0.000 2.593 18 G HA2 -0.364 3.541 3.960 -0.092 0.000 0.237 18 G HA3 -0.364 3.557 3.960 -0.066 0.000 0.237 18 G C -1.180 173.629 174.900 -0.152 0.000 1.312 18 G CA -0.245 44.800 45.100 -0.093 0.000 0.896 18 G HN 0.248 8.496 8.290 -0.070 0.000 0.574 19 G N 1.246 109.963 108.800 -0.139 0.000 2.627 19 G HA2 -0.383 3.481 3.960 -0.130 0.000 0.214 19 G HA3 -0.383 3.567 3.960 -0.193 -0.106 0.214 19 G C -1.526 173.239 174.900 -0.225 0.000 1.331 19 G CA -0.376 44.621 45.100 -0.172 0.000 0.891 19 G HN -0.083 8.143 8.290 -0.106 0.000 0.539 20 E N -2.018 118.037 120.200 -0.242 0.000 2.359 20 E HA 0.380 4.576 4.350 -0.257 0.000 0.266 20 E C -1.331 175.082 176.600 -0.310 0.000 0.920 20 E CA -2.182 54.079 56.400 -0.231 0.000 0.788 20 E CB 2.512 32.151 29.700 -0.102 0.000 1.279 20 E HN -0.105 8.125 8.360 -0.216 0.000 0.438 21 F N -0.317 119.596 119.950 -0.061 0.000 2.379 21 F HA 0.679 5.292 4.527 -0.095 -0.143 0.332 21 F C 0.656 176.405 175.800 -0.086 0.000 1.096 21 F CA 0.461 58.417 58.000 -0.074 0.000 1.105 21 F CB 2.138 41.109 39.000 -0.049 0.000 1.189 21 F HN 0.284 8.591 8.300 0.012 0.000 0.515 22 T N 0.192 114.793 114.554 0.079 0.000 2.618 22 T HA 0.368 4.723 4.350 0.008 0.000 0.286 22 T C -2.225 172.455 174.700 -0.032 0.000 1.027 22 T CA -2.622 59.470 62.100 -0.013 0.000 1.063 22 T CB 2.025 70.840 68.868 -0.088 0.000 1.440 22 T HN 0.650 8.839 8.240 0.089 0.104 0.505 23 T N -3.227 111.290 114.554 -0.063 0.000 2.916 23 T HA 0.207 4.531 4.350 -0.044 0.000 0.292 23 T C 0.296 174.936 174.700 -0.100 0.000 1.055 23 T CA -2.249 59.816 62.100 -0.059 0.000 1.009 23 T CB 2.870 71.717 68.868 -0.035 0.000 1.118 23 T HN -0.449 7.748 8.240 -0.072 0.000 0.497 24 I N 2.485 123.008 120.570 -0.077 0.000 2.530 24 I HA -0.328 3.753 4.170 -0.148 0.000 0.257 24 I C 1.077 177.115 176.117 -0.133 0.000 1.179 24 I CA 1.276 62.519 61.300 -0.094 0.000 1.440 24 I CB 0.197 38.199 38.000 0.003 0.000 1.087 24 I HN 0.806 8.994 8.210 -0.036 0.000 0.440 25 E N -3.152 116.989 120.200 -0.099 0.000 2.333 25 E HA -0.231 4.184 4.350 -0.112 -0.132 0.198 25 E C 0.454 176.957 176.600 -0.162 0.000 1.007 25 E CA 2.125 58.460 56.400 -0.109 0.000 0.845 25 E CB -0.855 28.807 29.700 -0.062 0.000 0.766 25 E HN 0.487 8.766 8.360 -0.070 0.040 0.507 26 N N -3.025 115.574 118.700 -0.170 0.000 2.412 26 N HA -0.025 4.633 4.740 -0.137 0.000 0.184 26 N C -0.241 175.091 175.510 -0.297 0.000 1.101 26 N CA 1.116 54.060 53.050 -0.176 0.000 0.881 26 N CB 1.030 39.446 38.487 -0.119 0.000 0.969 26 N HN -0.335 7.791 8.380 -0.148 0.165 0.459 27 Q N -2.853 116.677 119.800 -0.450 0.000 3.007 27 Q HA 0.495 4.167 4.340 -1.114 0.000 0.321 27 Q C -2.062 173.353 176.000 -0.975 0.000 0.784 27 Q CA -1.946 53.393 55.803 -0.773 0.000 0.990 27 Q CB 0.595 29.109 28.738 -0.373 0.000 1.493 27 Q HN -0.242 7.618 8.270 -0.361 0.193 0.382 28 P HA 0.141 4.581 4.420 -0.266 -0.180 0.239 28 P C -0.331 176.815 177.300 -0.256 0.000 1.184 28 P CA 1.514 64.331 63.100 -0.471 0.000 0.760 28 P CB -0.217 31.289 31.700 -0.322 0.000 0.884 29 W N -4.292 117.084 121.300 0.126 0.000 3.278 29 W HA 0.343 5.199 4.660 0.086 -0.144 0.308 29 W C -1.105 175.495 176.519 0.135 0.000 1.253 29 W CA -3.201 54.208 57.345 0.108 0.000 1.759 29 W CB -1.067 28.441 29.460 0.080 0.000 1.093 29 W HN -0.343 6.674 8.180 -1.782 0.094 0.648 30 F N 4.087 124.044 119.950 0.011 0.000 2.456 30 F HA 0.286 5.085 4.527 0.207 -0.148 0.358 30 F C -2.016 173.868 175.800 0.141 0.000 1.095 30 F CA -0.255 57.807 58.000 0.105 0.000 1.216 30 F CB 1.811 40.800 39.000 -0.019 0.000 1.125 30 F HN -0.135 7.983 8.300 -0.017 0.172 0.549 31 A N 6.918 129.382 122.820 -0.593 0.000 2.342 31 A HA 0.719 5.152 4.320 -0.026 -0.129 0.323 31 A C -2.454 174.843 177.584 -0.478 0.000 1.125 31 A CA -2.228 49.632 52.037 -0.296 0.000 0.785 31 A CB 3.250 22.170 19.000 -0.133 0.000 1.221 31 A HN 0.312 7.863 8.150 -0.837 0.097 0.463 32 A N 3.276 126.125 122.820 0.048 0.000 2.271 32 A HA 0.552 5.017 4.320 0.241 0.000 0.317 32 A C -1.905 175.836 177.584 0.260 0.000 1.245 32 A CA -1.928 50.295 52.037 0.311 0.000 0.857 32 A CB 1.659 21.079 19.000 0.700 0.000 1.175 32 A HN 0.563 8.852 8.150 0.233 0.000 0.512 33 I N 3.886 124.422 120.570 -0.057 0.000 2.404 33 I HA 0.682 5.205 4.170 0.301 -0.172 0.293 33 I C -1.082 174.924 176.117 -0.186 0.000 0.992 33 I CA -1.174 60.144 61.300 0.031 0.000 1.149 33 I CB 1.788 39.796 38.000 0.013 0.000 1.315 33 I HN 0.295 8.350 8.210 -0.259 0.000 0.446 34 Y N 4.318 124.734 120.300 0.192 0.000 2.633 34 Y HA 0.642 5.345 4.550 0.085 -0.103 0.339 34 Y C -1.456 174.554 175.900 0.184 0.000 1.045 34 Y CA -2.102 56.104 58.100 0.176 0.000 1.098 34 Y CB 4.631 43.231 38.460 0.234 0.000 1.296 34 Y HN 0.701 9.339 8.280 0.596 0.000 0.494 35 R N -0.654 119.988 120.500 0.237 0.000 2.686 35 R HA 0.762 5.192 4.340 -0.116 -0.160 0.286 35 R C -1.390 174.919 176.300 0.015 0.000 0.969 35 R CA -1.976 54.107 56.100 -0.028 0.000 0.898 35 R CB 4.621 34.807 30.300 -0.189 0.000 1.183 35 R HN 0.858 9.289 8.270 0.269 0.000 0.456 36 R N 4.451 124.921 120.500 -0.050 0.000 2.368 36 R HA 0.363 4.714 4.340 0.018 0.000 0.302 36 R C -0.491 175.785 176.300 -0.041 0.000 1.002 36 R CA -0.560 55.530 56.100 -0.016 0.000 0.929 36 R CB 0.934 31.225 30.300 -0.016 0.000 1.073 36 R HN 0.650 8.842 8.270 -0.130 0.000 0.464 37 S N 1.546 117.252 115.700 0.011 0.000 3.626 37 S HA -0.370 4.109 4.470 0.016 0.000 0.710 37 S C -0.899 173.720 174.600 0.031 0.000 1.285 37 S CA 0.944 59.156 58.200 0.020 0.000 0.824 37 S CB 0.404 63.620 63.200 0.026 0.000 0.812 37 S HN 0.234 8.550 8.310 0.010 0.000 0.364 38 V N 2.911 122.854 119.914 0.048 0.000 2.483 38 V HA 0.398 4.760 4.120 0.083 -0.193 0.297 38 V C -0.574 175.616 176.094 0.161 0.000 1.027 38 V CA -0.557 61.795 62.300 0.086 0.000 0.855 38 V CB 2.494 34.337 31.823 0.034 0.000 0.995 38 V HN -0.028 8.188 8.190 0.043 0.000 0.424 39 T N 3.236 117.916 114.554 0.210 0.000 2.885 39 T HA 0.369 4.879 4.350 0.267 0.000 0.285 39 T C -0.737 174.179 174.700 0.361 0.000 1.019 39 T CA -2.177 60.078 62.100 0.258 0.000 1.010 39 T CB 3.168 72.129 68.868 0.155 0.000 1.022 39 T HN 0.505 8.850 8.240 0.175 0.000 0.466 40 Y N 4.305 124.734 120.300 0.215 0.000 2.480 40 Y HA -0.228 4.120 4.550 -0.337 0.000 0.338 40 Y C -1.044 174.882 175.900 0.043 0.000 1.220 40 Y CA 1.925 60.003 58.100 -0.036 0.000 1.430 40 Y CB 0.759 39.179 38.460 -0.067 0.000 1.311 40 Y HN 0.298 8.851 8.280 0.454 0.000 0.575 41 V N 4.657 124.155 119.914 -0.694 0.000 3.097 41 V HA 0.046 4.066 4.120 -0.167 0.000 0.223 41 V C -1.073 174.624 176.094 -0.662 0.000 1.199 41 V CA 0.894 62.939 62.300 -0.425 0.000 1.260 41 V CB 2.803 34.493 31.823 -0.221 0.000 1.155 41 V HN 0.429 7.832 8.190 -1.311 0.000 0.509 42 c N -5.963 112.101 118.600 -0.893 0.000 3.320 42 c HA 0.331 4.649 4.570 -0.421 0.000 0.335 42 c C -1.587 172.246 174.090 -0.428 0.000 1.430 42 c CA -0.917 55.066 56.329 -0.577 0.000 1.271 42 c CB 4.041 46.282 42.510 -0.449 0.000 1.609 42 c HN -0.675 7.000 8.230 -0.925 0.000 0.457 43 G N -1.307 107.439 108.800 -0.089 0.000 2.531 43 G HA2 0.764 4.772 3.960 -0.145 0.000 0.313 43 G HA3 0.764 4.807 3.960 0.138 0.000 0.313 43 G C -2.353 172.448 174.900 -0.164 0.000 1.238 43 G CA -1.336 43.722 45.100 -0.070 0.000 0.994 43 G HN 0.297 8.559 8.290 -0.047 0.000 0.493 44 G N -3.569 105.049 108.800 -0.303 0.000 2.606 44 G HA2 0.691 4.873 3.960 -0.044 0.000 0.300 44 G HA3 0.691 4.589 3.960 -0.103 0.000 0.300 44 G C -2.725 172.101 174.900 -0.123 0.000 1.360 44 G CA 0.068 45.088 45.100 -0.132 0.000 0.783 44 G HN -0.250 7.626 8.290 -0.690 0.000 0.484 45 S N -1.100 114.601 115.700 0.001 0.000 2.549 45 S HA 0.883 5.665 4.470 0.155 -0.219 0.280 45 S C -1.675 172.980 174.600 0.090 0.000 1.109 45 S CA -0.762 57.501 58.200 0.105 0.000 0.905 45 S CB 4.373 67.653 63.200 0.134 0.000 1.081 45 S HN 0.325 8.641 8.310 0.010 0.000 0.477 46 L N 4.063 125.371 121.223 0.141 0.000 2.281 46 L HA 0.289 4.798 4.340 0.057 -0.135 0.285 46 L C -0.942 175.992 176.870 0.107 0.000 1.074 46 L CA -0.299 54.603 54.840 0.102 0.000 0.817 46 L CB 1.047 43.173 42.059 0.112 0.000 1.168 46 L HN 0.485 8.755 8.230 0.238 0.102 0.434 47 M N 5.350 125.005 119.600 0.092 0.000 2.545 47 M HA 0.190 4.694 4.480 0.040 0.000 0.264 47 M C 0.052 176.397 176.300 0.075 0.000 1.155 47 M CA 1.788 57.128 55.300 0.068 0.000 1.162 47 M CB 1.329 33.962 32.600 0.055 0.000 1.330 47 M HN 0.462 8.816 8.290 0.106 0.000 0.479 48 S N -3.823 111.944 115.700 0.112 0.000 2.615 48 S HA 0.424 4.944 4.470 0.083 0.000 0.269 48 S C -1.985 172.669 174.600 0.091 0.000 1.161 48 S CA -1.398 56.869 58.200 0.112 0.000 0.817 48 S CB 0.478 63.768 63.200 0.150 0.000 1.131 48 S HN -0.817 7.572 8.310 0.133 0.000 0.467 49 P HA -0.162 4.256 4.420 -0.003 0.000 0.217 49 P C 0.036 177.276 177.300 -0.099 0.000 1.151 49 P CA 2.494 65.594 63.100 -0.000 0.000 0.849 49 P CB 0.064 31.776 31.700 0.019 0.000 0.787 50 c N -7.786 110.754 118.600 -0.100 0.000 3.038 50 c HA 0.271 4.614 4.570 -0.379 0.000 0.279 50 c C -1.177 172.553 174.090 -0.600 0.000 1.276 50 c CA -0.874 55.237 56.329 -0.363 0.000 1.697 50 c CB -1.046 41.216 42.510 -0.412 0.000 2.032 50 c HN -0.038 8.187 8.230 0.030 0.023 0.636 51 W N -1.752 119.473 121.300 -0.125 0.000 2.785 51 W HA 0.585 5.349 4.660 -0.137 -0.185 0.333 51 W C -1.694 174.759 176.519 -0.111 0.000 1.062 51 W CA -1.250 56.023 57.345 -0.119 0.000 1.233 51 W CB 3.130 32.537 29.460 -0.088 0.000 1.413 51 W HN -0.313 7.811 8.180 0.089 0.108 0.489 52 V N 1.953 121.940 119.914 0.122 0.000 2.628 52 V HA 0.813 5.145 4.120 0.056 -0.179 0.306 52 V C -1.934 174.212 176.094 0.087 0.000 1.045 52 V CA -1.588 60.741 62.300 0.048 0.000 0.905 52 V CB 3.804 35.597 31.823 -0.051 0.000 0.997 52 V HN 0.723 8.981 8.190 0.114 0.000 0.436 53 I N 5.717 126.328 120.570 0.070 0.000 2.530 53 I HA 0.858 5.251 4.170 0.087 -0.171 0.297 53 I C -2.130 174.014 176.117 0.046 0.000 1.011 53 I CA -2.541 58.802 61.300 0.073 0.000 1.107 53 I CB 2.797 40.843 38.000 0.077 0.000 1.285 53 I HN 0.592 8.837 8.210 0.059 0.000 0.436 54 S N 6.429 122.160 115.700 0.051 0.000 3.341 54 S HA 0.571 5.266 4.470 0.018 -0.215 0.326 54 S C -2.083 172.525 174.600 0.013 0.000 1.178 54 S CA -1.842 56.383 58.200 0.042 0.000 1.002 54 S CB 2.277 65.546 63.200 0.116 0.000 1.385 54 S HN 0.518 8.866 8.310 0.064 0.000 0.710 55 A N -0.812 121.991 122.820 -0.029 0.000 2.342 55 A HA 0.511 4.895 4.320 -0.101 -0.124 0.323 55 A C 0.425 177.931 177.584 -0.130 0.000 1.125 55 A CA -1.290 50.676 52.037 -0.119 0.000 0.785 55 A CB 2.151 21.030 19.000 -0.201 0.000 1.221 55 A HN 0.353 8.477 8.150 -0.044 0.000 0.463 56 T N 6.222 120.677 114.554 -0.166 0.000 2.788 56 T HA -0.393 3.967 4.350 0.017 0.000 0.268 56 T C 1.339 175.788 174.700 -0.419 0.000 1.044 56 T CA 4.524 66.482 62.100 -0.237 0.000 1.139 56 T CB -0.174 68.446 68.868 -0.413 0.000 0.867 56 T HN 0.669 8.898 8.240 -0.171 -0.092 0.454 57 H N -0.431 118.306 119.070 -0.555 0.000 2.518 57 H HA -0.270 4.019 4.556 -0.445 0.000 0.292 57 H C 0.862 175.990 175.328 -0.333 0.000 1.068 57 H CA 2.757 58.547 56.048 -0.429 0.000 1.275 57 H CB -0.684 28.808 29.762 -0.450 0.000 1.375 57 H HN -0.125 8.256 8.280 -0.371 -0.324 0.563 58 c N -1.850 116.258 118.600 -0.821 0.000 2.446 58 c HA -0.168 3.956 4.570 -0.743 0.000 0.279 58 c C -0.088 173.422 174.090 -0.968 0.000 1.366 58 c CA 1.922 57.672 56.329 -0.966 0.000 1.763 58 c CB -1.480 40.278 42.510 -1.254 0.000 1.929 58 c HN -0.727 6.888 8.230 -0.770 0.153 0.509 59 F N -1.918 117.896 119.950 -0.226 0.000 2.457 59 F HA 0.444 4.946 4.527 -0.041 0.000 0.330 59 F C -0.826 174.948 175.800 -0.045 0.000 1.069 59 F CA -2.466 55.450 58.000 -0.139 0.000 1.009 59 F CB 0.705 39.550 39.000 -0.257 0.000 1.276 59 F HN -0.636 7.256 8.300 -0.459 0.132 0.492 60 P HA 0.332 4.919 4.420 0.278 0.000 0.449 60 P C -1.508 175.913 177.300 0.202 0.000 1.309 60 P CA -0.202 63.030 63.100 0.219 0.000 1.734 60 P CB 0.454 32.232 31.700 0.130 0.000 2.042 61 K N 0.844 121.398 120.400 0.257 0.000 2.177 61 K HA 0.238 4.631 4.320 0.121 0.000 0.238 61 K C 0.926 177.672 176.600 0.243 0.000 1.015 61 K CA -1.282 55.106 56.287 0.169 0.000 0.922 61 K CB 0.784 33.337 32.500 0.089 0.000 1.127 61 K HN -0.383 8.059 8.250 0.320 0.000 0.469 62 E N -1.718 118.545 120.200 0.104 0.000 3.428 62 E HA -0.376 4.006 4.350 0.053 0.000 0.253 62 E C 1.808 178.436 176.600 0.046 0.000 0.732 62 E CA 2.698 59.134 56.400 0.059 0.000 0.830 62 E CB -0.429 29.289 29.700 0.030 0.000 1.437 62 E HN 0.877 9.291 8.360 0.090 0.000 0.448 63 D N -2.055 118.360 120.400 0.025 0.000 2.339 63 D HA 0.070 4.676 4.640 -0.057 0.000 0.217 63 D C -1.368 174.831 176.300 -0.167 0.000 1.050 63 D CA 0.371 54.310 54.000 -0.101 0.000 0.856 63 D CB 0.347 41.022 40.800 -0.209 0.000 0.922 63 D HN 0.101 8.402 8.370 0.067 0.110 0.518 64 Y N -2.401 117.944 120.300 0.076 0.000 2.487 64 Y HA 0.506 5.300 4.550 0.142 -0.159 0.337 64 Y C -0.876 175.083 175.900 0.099 0.000 1.076 64 Y CA -0.653 57.517 58.100 0.116 0.000 1.115 64 Y CB 3.154 41.700 38.460 0.144 0.000 1.235 64 Y HN -0.768 7.607 8.280 0.251 0.055 0.468 65 I N -1.555 119.202 120.570 0.312 0.000 2.608 65 I HA 0.379 4.755 4.170 0.114 -0.137 0.295 65 I C -1.459 174.827 176.117 0.282 0.000 1.049 65 I CA -1.453 59.965 61.300 0.195 0.000 1.063 65 I CB 3.843 41.929 38.000 0.144 0.000 1.248 65 I HN 0.501 8.952 8.210 0.401 0.000 0.424 66 V N 4.342 124.357 119.914 0.168 0.000 2.540 66 V HA 0.575 5.081 4.120 0.354 -0.173 0.302 66 V C -1.652 174.569 176.094 0.211 0.000 1.035 66 V CA -1.506 60.944 62.300 0.249 0.000 0.873 66 V CB 3.005 34.921 31.823 0.154 0.000 0.992 66 V HN 0.187 8.419 8.190 0.070 0.000 0.428 67 Y N 4.859 125.377 120.300 0.363 0.000 2.446 67 Y HA 0.830 5.785 4.550 0.301 -0.224 0.345 67 Y C -1.058 175.034 175.900 0.320 0.000 0.984 67 Y CA -1.965 56.330 58.100 0.324 0.000 1.058 67 Y CB 4.190 42.820 38.460 0.283 0.000 1.220 67 Y HN 0.584 9.215 8.280 0.586 0.000 0.455 68 L N -0.944 120.558 121.223 0.465 0.000 2.323 68 L HA 0.485 5.003 4.340 0.297 0.000 0.265 68 L C 0.605 177.657 176.870 0.304 0.000 1.012 68 L CA -1.602 53.444 54.840 0.344 0.000 0.820 68 L CB 3.674 45.931 42.059 0.331 0.000 1.334 68 L HN 0.506 9.012 8.230 0.460 0.000 0.427 69 G N -0.944 107.997 108.800 0.236 0.000 2.246 69 G HA2 -0.485 3.694 3.960 0.129 0.000 0.273 69 G HA3 -0.485 3.567 3.960 0.154 0.000 0.273 69 G C -1.571 173.445 174.900 0.193 0.000 1.055 69 G CA 0.421 45.625 45.100 0.174 0.000 0.851 69 G HN 0.605 9.028 8.290 0.220 0.000 0.500 70 R N -1.781 118.879 120.500 0.266 0.000 2.295 70 R HA 0.032 4.485 4.340 0.189 0.000 0.324 70 R C -1.669 174.807 176.300 0.294 0.000 0.968 70 R CA -0.634 55.632 56.100 0.275 0.000 0.837 70 R CB 1.042 31.561 30.300 0.365 0.000 1.133 70 R HN -0.222 8.240 8.270 0.320 0.000 0.450 71 S N 3.738 119.558 115.700 0.200 0.000 2.492 71 S HA -0.015 4.522 4.470 0.111 0.000 0.218 71 S C -0.513 174.257 174.600 0.284 0.000 1.016 71 S CA 1.677 59.974 58.200 0.163 0.000 0.916 71 S CB 1.532 64.773 63.200 0.067 0.000 0.791 71 S HN 0.684 9.080 8.310 0.144 0.000 0.513 72 R N -1.031 119.616 120.500 0.246 0.000 2.803 72 R HA 0.598 5.315 4.340 0.304 -0.194 0.276 72 R C -0.293 175.960 176.300 -0.079 0.000 0.978 72 R CA -1.292 54.903 56.100 0.158 0.000 0.939 72 R CB 2.671 32.985 30.300 0.024 0.000 1.179 72 R HN -1.032 7.344 8.270 0.176 0.000 0.472 73 L N 0.746 121.732 121.223 -0.394 0.000 2.044 73 L HA -0.121 3.562 4.340 -1.096 0.000 0.205 73 L C 0.972 177.699 176.870 -0.239 0.000 1.075 73 L CA 2.180 56.607 54.840 -0.689 0.000 0.747 73 L CB 1.002 42.594 42.059 -0.778 0.000 0.903 73 L HN 0.696 8.685 8.230 -0.206 0.117 0.435 74 N N -3.871 114.728 118.700 -0.169 0.000 2.177 74 N HA 0.133 4.778 4.740 -0.159 0.000 0.218 74 N C -0.216 175.211 175.510 -0.139 0.000 1.182 74 N CA -0.053 52.918 53.050 -0.133 0.000 0.882 74 N CB 1.564 40.006 38.487 -0.076 0.000 1.052 74 N HN -0.084 8.475 8.380 -0.162 -0.276 0.519 75 S N 0.516 116.138 115.700 -0.130 0.000 2.648 75 S HA 0.237 4.645 4.470 -0.103 0.000 0.305 75 S C -1.450 173.080 174.600 -0.117 0.000 1.094 75 S CA -1.081 57.057 58.200 -0.103 0.000 0.983 75 S CB 2.538 65.696 63.200 -0.070 0.000 1.101 75 S HN -0.149 8.084 8.310 -0.129 0.000 0.514 76 N N 0.865 119.507 118.700 -0.095 0.000 2.493 76 N HA 0.137 4.924 4.740 -0.127 -0.124 0.275 76 N C -0.429 175.062 175.510 -0.032 0.000 1.186 76 N CA 0.135 53.136 53.050 -0.082 0.000 0.978 76 N CB 1.070 39.522 38.487 -0.059 0.000 1.184 76 N HN 0.126 8.459 8.380 -0.079 0.000 0.487 77 T N 1.478 116.029 114.554 -0.004 0.000 2.885 77 T HA 0.206 4.562 4.350 0.011 0.000 0.285 77 T C -0.993 173.724 174.700 0.027 0.000 1.019 77 T CA -0.623 61.491 62.100 0.022 0.000 1.010 77 T CB 1.876 70.776 68.868 0.054 0.000 1.022 77 T HN 0.119 8.698 8.240 -0.004 -0.341 0.466 78 Q N 4.316 124.129 119.800 0.022 0.000 2.288 78 Q HA -0.061 4.292 4.340 0.021 0.000 0.254 78 Q C 0.815 176.836 176.000 0.035 0.000 0.932 78 Q CA 0.870 56.687 55.803 0.022 0.000 0.902 78 Q CB 0.335 29.081 28.738 0.013 0.000 1.203 78 Q HN 0.310 8.591 8.270 0.018 0.000 0.415 79 G N 4.326 113.149 108.800 0.038 0.000 2.194 79 G HA2 -0.294 3.689 3.960 0.038 0.000 0.236 79 G HA3 -0.294 3.693 3.960 0.046 0.000 0.236 79 G C -0.783 174.160 174.900 0.072 0.000 0.987 79 G CA -0.474 44.654 45.100 0.047 0.000 0.635 79 G HN 0.378 8.688 8.290 0.032 0.000 0.520 80 E N 0.448 120.702 120.200 0.091 0.000 2.418 80 E HA -0.024 4.576 4.350 0.169 -0.148 0.261 80 E C -0.633 176.038 176.600 0.119 0.000 1.070 80 E CA -0.211 56.279 56.400 0.150 0.000 0.931 80 E CB 0.618 30.438 29.700 0.201 0.000 0.954 80 E HN -0.697 7.635 8.360 0.076 0.073 0.439 81 M N 0.699 120.380 119.600 0.135 0.000 2.464 81 M HA 0.302 4.686 4.480 -0.162 0.000 0.308 81 M C -1.664 174.475 176.300 -0.268 0.000 1.127 81 M CA -0.680 54.557 55.300 -0.105 0.000 0.913 81 M CB 4.521 37.094 32.600 -0.045 0.000 1.689 81 M HN 0.369 8.799 8.290 0.234 0.000 0.445 82 K N 2.909 122.924 120.400 -0.642 0.000 2.221 82 K HA 0.623 4.515 4.320 -0.957 -0.146 0.258 82 K C -1.400 174.635 176.600 -0.941 0.000 0.944 82 K CA -0.864 54.922 56.287 -0.834 0.000 0.823 82 K CB 2.576 34.654 32.500 -0.704 0.000 1.113 82 K HN 0.207 8.085 8.250 -0.620 0.000 0.431 83 F N 2.757 122.532 119.950 -0.292 0.000 2.620 83 F HA 0.353 4.884 4.527 -0.146 -0.091 0.320 83 F C -0.996 174.720 175.800 -0.140 0.000 1.069 83 F CA -1.239 56.660 58.000 -0.169 0.000 0.953 83 F CB 4.655 43.578 39.000 -0.128 0.000 1.322 83 F HN 0.836 8.994 8.300 -0.237 0.000 0.479 84 E N -1.427 118.842 120.200 0.115 0.000 2.222 84 E HA 0.390 4.765 4.350 0.041 0.000 0.267 84 E C -0.973 175.644 176.600 0.028 0.000 0.963 84 E CA -1.550 54.876 56.400 0.043 0.000 0.837 84 E CB 3.247 32.952 29.700 0.009 0.000 1.183 84 E HN 0.730 9.083 8.360 0.170 0.109 0.403 85 V N 2.134 122.053 119.914 0.008 0.000 2.334 85 V HA 0.014 4.201 4.120 -0.108 -0.132 0.267 85 V C -0.691 175.356 176.094 -0.078 0.000 1.040 85 V CA 0.138 62.401 62.300 -0.061 0.000 0.866 85 V CB -0.772 31.022 31.823 -0.049 0.000 1.019 85 V HN 0.683 8.895 8.190 0.037 0.000 0.468 86 E N 7.816 127.940 120.200 -0.128 0.000 2.112 86 E HA -0.281 4.023 4.350 -0.076 0.000 0.190 86 E C -1.016 175.514 176.600 -0.117 0.000 0.979 86 E CA 2.524 58.852 56.400 -0.120 0.000 0.814 86 E CB 1.188 30.790 29.700 -0.162 0.000 0.762 86 E HN 0.627 8.789 8.360 -0.171 0.096 0.460 87 N N -4.151 114.451 118.700 -0.163 0.000 2.264 87 N HA 0.221 4.920 4.740 -0.067 0.000 0.288 87 N C -2.567 172.868 175.510 -0.125 0.000 1.094 87 N CA -0.793 52.195 53.050 -0.103 0.000 0.817 87 N CB 3.672 42.134 38.487 -0.041 0.000 1.604 87 N HN -0.582 7.661 8.380 -0.229 0.000 0.473 88 L N 3.428 124.586 121.223 -0.110 0.000 2.377 88 L HA 0.556 4.876 4.340 -0.259 -0.136 0.270 88 L C -1.280 175.519 176.870 -0.119 0.000 0.991 88 L CA -0.558 54.162 54.840 -0.200 0.000 0.851 88 L CB 1.718 43.622 42.059 -0.259 0.000 1.218 88 L HN 0.388 8.576 8.230 -0.069 0.000 0.420 89 I N 8.156 128.672 120.570 -0.090 0.000 2.328 89 I HA 0.228 4.375 4.170 -0.039 0.000 0.287 89 I C -1.370 174.766 176.117 0.032 0.000 1.012 89 I CA -0.771 60.495 61.300 -0.057 0.000 1.195 89 I CB 0.684 38.572 38.000 -0.186 0.000 1.350 89 I HN 0.884 9.041 8.210 -0.089 0.000 0.464 90 L N 5.534 126.794 121.223 0.062 0.000 2.387 90 L HA 0.369 4.764 4.340 0.092 0.000 0.266 90 L C -0.693 176.311 176.870 0.223 0.000 1.059 90 L CA -1.701 53.200 54.840 0.103 0.000 0.801 90 L CB 1.806 43.892 42.059 0.044 0.000 1.223 90 L HN 0.436 8.690 8.230 0.040 0.000 0.456 91 H N 2.251 121.351 119.070 0.051 0.000 2.610 91 H HA -0.015 4.628 4.556 0.146 0.000 0.336 91 H C -0.860 174.530 175.328 0.102 0.000 1.087 91 H CA 0.341 56.374 56.048 -0.024 0.000 1.405 91 H CB 1.757 31.305 29.762 -0.357 0.000 1.460 91 H HN -0.051 8.300 8.280 0.120 0.000 0.538 92 K N 7.262 127.640 120.400 -0.037 0.000 2.258 92 K HA 0.026 4.430 4.320 0.140 0.000 0.284 92 K C -1.535 175.164 176.600 0.164 0.000 1.051 92 K CA -0.078 56.261 56.287 0.086 0.000 0.923 92 K CB -0.898 31.643 32.500 0.069 0.000 1.046 92 K HN 0.308 8.366 8.250 -0.320 0.000 0.474 93 D N -3.787 116.742 120.400 0.215 0.000 2.983 93 D HA -0.327 4.389 4.640 0.126 0.000 0.202 93 D C -1.978 174.455 176.300 0.222 0.000 0.979 93 D CA 0.792 54.916 54.000 0.208 0.000 0.987 93 D CB -2.430 38.515 40.800 0.242 0.000 1.045 93 D HN 0.374 8.857 8.370 0.188 0.000 0.451 94 Y N 0.628 121.022 120.300 0.157 0.000 2.425 94 Y HA -0.235 4.541 4.550 0.075 -0.181 0.331 94 Y C -0.809 175.149 175.900 0.097 0.000 1.157 94 Y CA 1.018 59.182 58.100 0.107 0.000 1.372 94 Y CB 0.617 39.137 38.460 0.101 0.000 1.253 94 Y HN -0.805 7.650 8.280 0.366 0.045 0.536 95 S N 7.029 122.242 115.700 -0.813 0.000 2.536 95 S HA 0.335 4.426 4.470 -0.631 0.000 0.271 95 S C -2.018 172.158 174.600 -0.706 0.000 1.134 95 S CA -0.643 57.169 58.200 -0.647 0.000 0.897 95 S CB 3.951 67.006 63.200 -0.242 0.000 1.094 95 S HN 0.178 8.106 8.310 -0.636 0.000 0.473 96 A N 2.636 125.124 122.820 -0.553 0.000 2.435 96 A HA 0.731 4.851 4.320 -0.658 -0.195 0.296 96 A C 0.769 178.133 177.584 -0.367 0.000 1.147 96 A CA -1.487 50.231 52.037 -0.531 0.000 0.775 96 A CB 1.657 20.413 19.000 -0.407 0.000 1.340 96 A HN 0.432 8.328 8.150 -0.425 0.000 0.427 97 L N 0.351 121.316 121.223 -0.429 0.000 2.402 97 L HA -0.444 3.664 4.340 -0.385 0.000 0.240 97 L C 0.732 176.828 176.870 -1.289 0.000 1.135 97 L CA 2.146 56.613 54.840 -0.623 0.000 0.830 97 L CB -0.469 41.243 42.059 -0.578 0.000 0.988 97 L HN 0.400 8.372 8.230 -0.430 0.000 0.428 98 A N -3.449 118.387 122.820 -1.640 0.000 2.366 98 A HA -0.014 1.892 4.320 -4.023 0.000 0.249 98 A C -1.439 175.285 177.584 -1.433 0.000 1.084 98 A CA -0.338 50.374 52.037 -2.209 0.000 0.794 98 A CB 1.347 19.437 19.000 -1.517 0.000 1.034 98 A HN -0.434 7.174 8.150 -1.162 -0.156 0.491 99 H N -0.025 118.410 119.070 -1.058 0.000 2.529 99 H HA 0.679 5.145 4.556 -0.455 -0.182 0.348 99 H C -0.784 174.285 175.328 -0.432 0.000 1.079 99 H CA -1.046 54.731 56.048 -0.452 0.000 1.198 99 H CB 2.826 32.565 29.762 -0.038 0.000 1.521 99 H HN 0.135 7.672 8.280 -1.239 0.000 0.514 100 H N 2.502 121.518 119.070 -0.089 0.000 2.529 100 H HA 0.282 4.876 4.556 0.064 0.000 0.348 100 H C -0.307 175.040 175.328 0.032 0.000 1.152 100 H CA -1.077 54.959 56.048 -0.019 0.000 1.202 100 H CB 3.612 33.318 29.762 -0.094 0.000 1.562 100 H HN 0.814 8.867 8.280 -0.193 0.111 0.515 101 N N -0.715 118.062 118.700 0.128 0.000 2.705 101 N HA -0.374 4.241 4.740 -0.209 0.000 0.255 101 N C -1.399 173.992 175.510 -0.197 0.000 1.008 101 N CA 1.187 54.128 53.050 -0.181 0.000 0.742 101 N CB -0.719 37.587 38.487 -0.302 0.000 0.906 101 N HN 0.708 9.221 8.380 0.222 0.000 0.541 102 D N -1.178 119.158 120.400 -0.107 0.000 2.563 102 D HA 0.075 4.762 4.640 0.079 0.000 0.222 102 D C -1.902 174.255 176.300 -0.239 0.000 1.145 102 D CA -0.342 53.645 54.000 -0.021 0.000 1.001 102 D CB -0.556 40.345 40.800 0.169 0.000 1.049 102 D HN 0.023 8.342 8.370 -0.085 0.000 0.515 103 I N 1.357 121.709 120.570 -0.364 0.000 2.827 103 I HA 0.800 5.044 4.170 -0.199 -0.193 0.298 103 I C -2.984 173.044 176.117 -0.148 0.000 1.235 103 I CA -2.076 59.027 61.300 -0.328 0.000 1.021 103 I CB 4.089 41.688 38.000 -0.669 0.000 1.259 103 I HN -0.603 7.347 8.210 -0.370 0.038 0.427 104 A N 5.803 128.650 122.820 0.045 0.000 2.587 104 A HA 0.854 5.462 4.320 0.305 -0.105 0.293 104 A C -2.604 175.068 177.584 0.147 0.000 1.087 104 A CA -1.370 50.756 52.037 0.148 0.000 0.692 104 A CB 3.993 23.013 19.000 0.033 0.000 1.291 104 A HN 0.421 8.515 8.150 0.038 0.078 0.407 105 L N -1.066 120.220 121.223 0.105 0.000 2.354 105 L HA 0.934 5.516 4.340 0.116 -0.172 0.269 105 L C -1.494 175.400 176.870 0.041 0.000 1.005 105 L CA -1.583 53.318 54.840 0.101 0.000 0.819 105 L CB 4.244 46.332 42.059 0.049 0.000 1.311 105 L HN 0.585 8.765 8.230 0.095 0.108 0.423 106 L N 0.471 121.727 121.223 0.055 0.000 2.409 106 L HA 0.703 5.133 4.340 -0.181 -0.198 0.272 106 L C -1.725 175.005 176.870 -0.232 0.000 0.980 106 L CA -0.742 54.012 54.840 -0.145 0.000 0.826 106 L CB 3.486 45.393 42.059 -0.252 0.000 1.268 106 L HN 0.710 9.029 8.230 0.149 0.000 0.407 107 K N 4.223 124.337 120.400 -0.476 0.000 2.183 107 K HA 0.833 4.592 4.320 -1.277 -0.205 0.274 107 K C -0.844 175.442 176.600 -0.525 0.000 1.009 107 K CA -1.596 54.109 56.287 -0.971 0.000 0.888 107 K CB 2.547 34.332 32.500 -1.192 0.000 1.078 107 K HN 0.724 8.658 8.250 -0.341 0.112 0.459 108 I N 0.941 121.207 120.570 -0.507 0.000 2.607 108 I HA 1.070 5.334 4.170 -0.203 -0.216 0.305 108 I C -1.099 174.905 176.117 -0.188 0.000 0.995 108 I CA -2.596 58.511 61.300 -0.321 0.000 1.148 108 I CB 3.012 40.691 38.000 -0.535 0.000 1.323 108 I HN 0.227 8.054 8.210 -0.638 0.000 0.461 109 R N 2.354 122.875 120.500 0.036 0.000 2.668 109 R HA 0.419 4.810 4.340 0.085 0.000 0.272 109 R C -0.494 175.930 176.300 0.208 0.000 1.019 109 R CA -1.828 54.329 56.100 0.094 0.000 0.894 109 R CB 4.313 34.606 30.300 -0.012 0.000 1.228 109 R HN 0.239 8.566 8.270 0.095 0.000 0.460 110 R N 0.468 120.988 120.500 0.034 0.000 2.212 110 R HA -0.345 4.015 4.340 0.033 0.000 0.323 110 R C -1.073 175.306 176.300 0.132 0.000 0.986 110 R CA 1.505 57.640 56.100 0.058 0.000 1.031 110 R CB -0.466 29.864 30.300 0.050 0.000 0.772 110 R HN 0.192 8.478 8.270 0.028 0.000 0.427 111 c N -0.944 117.717 118.600 0.102 0.000 2.548 111 c HA 0.102 4.716 4.570 0.073 0.000 0.412 111 c C 0.440 174.641 174.090 0.186 0.000 1.588 111 c CA -1.573 54.797 56.329 0.069 0.000 1.861 111 c CB 1.433 43.907 42.510 -0.058 0.000 1.983 111 c HN 0.077 8.345 8.230 0.064 0.000 0.497 112 A N 0.181 123.021 122.820 0.033 0.000 2.448 112 A HA -0.097 4.489 4.320 0.444 0.000 0.239 112 A C -0.829 176.831 177.584 0.126 0.000 1.080 112 A CA 0.757 52.888 52.037 0.157 0.000 0.779 112 A CB 0.709 19.710 19.000 0.001 0.000 1.026 112 A HN 0.197 8.243 8.150 -0.173 0.000 0.499 113 Q N -0.426 119.459 119.800 0.142 0.000 2.377 113 Q HA 0.421 4.808 4.340 0.078 0.000 0.271 113 Q C -2.526 173.528 176.000 0.090 0.000 1.077 113 Q CA -3.126 52.734 55.803 0.095 0.000 0.820 113 Q CB 1.381 30.169 28.738 0.083 0.000 1.347 113 Q HN -0.124 8.258 8.270 0.187 0.000 0.444 114 P HA 0.269 4.911 4.420 0.083 -0.172 0.284 114 P C -1.375 175.963 177.300 0.063 0.000 1.253 114 P CA -0.877 62.266 63.100 0.073 0.000 0.800 114 P CB 1.171 32.911 31.700 0.067 0.000 0.961 115 S N 3.713 119.450 115.700 0.061 0.000 2.880 115 S HA 0.427 4.922 4.470 0.043 0.000 0.308 115 S C -0.521 174.102 174.600 0.038 0.000 1.195 115 S CA -1.185 57.044 58.200 0.048 0.000 0.866 115 S CB 2.194 65.424 63.200 0.051 0.000 1.254 115 S HN 0.084 8.434 8.310 0.067 0.000 0.571 116 R N -2.379 118.136 120.500 0.027 0.000 2.299 116 R HA 0.073 4.422 4.340 0.015 0.000 0.197 116 R C 0.203 176.501 176.300 -0.003 0.000 0.971 116 R CA 1.578 57.685 56.100 0.012 0.000 1.030 116 R CB 0.067 30.372 30.300 0.008 0.000 0.932 116 R HN 0.344 8.630 8.270 0.027 0.000 0.477 117 T N -4.140 110.420 114.554 0.011 0.000 3.044 117 T HA 0.203 4.531 4.350 -0.036 0.000 0.260 117 T C -0.836 173.874 174.700 0.017 0.000 1.019 117 T CA 0.034 62.135 62.100 0.001 0.000 0.921 117 T CB 1.468 70.352 68.868 0.026 0.000 1.053 117 T HN -0.153 8.056 8.240 0.028 0.048 0.533 118 I N 2.401 122.997 120.570 0.043 0.000 2.448 118 I HA 0.459 4.879 4.170 0.075 -0.206 0.281 118 I C -2.524 173.648 176.117 0.091 0.000 1.027 118 I CA -0.904 60.442 61.300 0.078 0.000 1.111 118 I CB 1.454 39.521 38.000 0.111 0.000 1.236 118 I HN -0.419 7.705 8.210 0.044 0.113 0.452 119 Q N 7.919 127.793 119.800 0.123 0.000 2.495 119 Q HA 0.444 4.880 4.340 0.161 0.000 0.287 119 Q C -2.265 173.926 176.000 0.318 0.000 1.078 119 Q CA -1.960 53.967 55.803 0.206 0.000 0.793 119 Q CB 4.748 33.636 28.738 0.249 0.000 1.459 119 Q HN 0.487 8.692 8.270 0.108 0.129 0.422 120 T N -1.140 113.581 114.554 0.279 0.000 2.912 120 T HA 0.421 5.045 4.350 0.260 -0.117 0.280 120 T C -0.840 173.991 174.700 0.219 0.000 0.989 120 T CA -2.247 59.994 62.100 0.235 0.000 0.995 120 T CB 1.546 70.486 68.868 0.120 0.000 1.077 120 T HN 0.040 8.414 8.240 0.222 0.000 0.531 121 I N -0.624 119.954 120.570 0.012 0.000 2.750 121 I HA 0.308 4.128 4.170 -0.583 0.000 0.308 121 I C -1.550 174.435 176.117 -0.220 0.000 1.016 121 I CA -2.080 58.981 61.300 -0.398 0.000 1.098 121 I CB 3.809 41.364 38.000 -0.742 0.000 1.279 121 I HN -0.072 8.166 8.210 0.046 0.000 0.454 122 C N 5.782 124.933 119.300 -0.249 0.000 2.459 122 C HA 0.245 4.652 4.460 -0.088 0.000 0.374 122 C C -0.942 173.981 174.990 -0.113 0.000 1.241 122 C CA -0.107 58.831 59.018 -0.134 0.000 2.352 122 C CB 0.887 28.558 27.740 -0.116 0.000 2.490 122 C HN -0.132 7.883 8.230 -0.358 0.000 0.583 123 L N 1.595 122.779 121.223 -0.065 0.000 2.343 123 L HA 0.310 4.624 4.340 -0.042 0.000 0.275 123 L C -0.756 176.094 176.870 -0.034 0.000 1.056 123 L CA -2.553 52.263 54.840 -0.040 0.000 0.804 123 L CB 0.092 42.139 42.059 -0.021 0.000 1.203 123 L HN 0.216 8.415 8.230 -0.053 0.000 0.440 124 P HA 0.053 4.463 4.420 -0.017 0.000 0.275 124 P C -1.087 176.210 177.300 -0.004 0.000 1.266 124 P CA -0.803 62.292 63.100 -0.010 0.000 0.793 124 P CB 0.891 32.596 31.700 0.007 0.000 1.074 125 S N -1.561 114.142 115.700 0.005 0.000 2.652 125 S HA 0.117 4.588 4.470 0.002 0.000 0.270 125 S C 0.466 175.072 174.600 0.010 0.000 1.243 125 S CA -0.563 57.643 58.200 0.010 0.000 0.999 125 S CB 1.311 64.524 63.200 0.021 0.000 0.973 125 S HN 0.193 8.510 8.310 0.010 0.000 0.544 126 M N 1.380 120.989 119.600 0.015 0.000 2.274 126 M HA -0.432 3.948 4.480 -0.167 0.000 0.377 126 M C 0.404 176.763 176.300 0.099 0.000 1.428 126 M CA 1.506 56.810 55.300 0.006 0.000 0.907 126 M CB -1.174 31.519 32.600 0.156 0.000 1.974 126 M HN 0.322 8.626 8.290 0.024 0.000 0.479 127 Y N -1.876 118.388 120.300 -0.059 0.000 3.220 127 Y HA -0.509 4.026 4.550 -0.025 0.000 0.214 127 Y C -0.953 174.979 175.900 0.054 0.000 1.166 127 Y CA 1.167 59.219 58.100 -0.080 0.000 1.264 127 Y CB -3.048 35.252 38.460 -0.265 0.000 1.324 127 Y HN 0.456 8.209 8.280 -0.762 0.070 0.586 128 N N -0.564 118.218 118.700 0.138 0.000 2.424 128 N HA 0.084 4.898 4.740 0.124 0.000 0.271 128 N C -1.599 173.973 175.510 0.102 0.000 0.985 128 N CA -0.624 52.493 53.050 0.111 0.000 0.921 128 N CB 1.917 40.445 38.487 0.068 0.000 1.149 128 N HN -0.549 7.853 8.380 0.081 0.026 0.492 129 D N 5.115 125.579 120.400 0.107 0.000 2.490 129 D HA 0.363 5.040 4.640 0.063 0.000 0.232 129 D C -2.282 174.049 176.300 0.052 0.000 1.053 129 D CA -1.851 52.199 54.000 0.084 0.000 0.914 129 D CB 2.077 42.949 40.800 0.120 0.000 1.431 129 D HN -0.133 8.305 8.370 0.113 0.000 0.483 130 P HA -0.007 4.408 4.420 -0.008 0.000 0.272 130 P C -1.234 176.072 177.300 0.010 0.000 1.240 130 P CA 0.052 63.150 63.100 -0.002 0.000 0.791 130 P CB 0.879 32.562 31.700 -0.028 0.000 0.978 131 Q N -1.817 117.963 119.800 -0.034 0.000 2.260 131 Q HA 0.189 4.563 4.340 0.057 0.000 0.238 131 Q C 1.130 177.077 176.000 -0.088 0.000 0.948 131 Q CA -1.116 54.655 55.803 -0.053 0.000 0.895 131 Q CB 1.458 30.093 28.738 -0.172 0.000 1.218 131 Q HN 0.321 8.555 8.270 -0.060 0.000 0.470 132 F N -1.707 118.235 119.950 -0.013 0.000 2.545 132 F HA -0.449 4.048 4.527 -0.050 0.000 0.348 132 F C 0.447 176.225 175.800 -0.036 0.000 1.163 132 F CA 0.696 58.675 58.000 -0.035 0.000 1.331 132 F CB 0.081 39.059 39.000 -0.036 0.000 1.138 132 F HN -0.047 8.416 8.300 0.271 0.000 0.602 133 G N 1.828 110.606 108.800 -0.036 0.000 2.313 133 G HA2 -0.376 3.572 3.960 -0.020 0.000 0.215 133 G HA3 -0.376 3.434 3.960 -0.250 0.000 0.215 133 G C -0.697 174.140 174.900 -0.105 0.000 1.023 133 G CA -0.023 45.009 45.100 -0.113 0.000 0.626 133 G HN 0.574 8.813 8.290 0.092 0.107 0.503 134 T N 5.034 119.521 114.554 -0.111 0.000 2.946 134 T HA -0.228 4.067 4.350 -0.093 0.000 0.311 134 T C -0.894 173.759 174.700 -0.079 0.000 1.063 134 T CA 2.123 64.169 62.100 -0.090 0.000 1.139 134 T CB 0.500 69.320 68.868 -0.081 0.000 0.994 134 T HN -0.544 7.534 8.240 -0.125 0.087 0.547 135 S N 4.587 120.242 115.700 -0.074 0.000 2.480 135 S HA 0.644 5.239 4.470 -0.083 -0.174 0.286 135 S C -0.362 174.194 174.600 -0.074 0.000 1.180 135 S CA -0.341 57.814 58.200 -0.075 0.000 1.075 135 S CB 0.833 63.995 63.200 -0.064 0.000 0.996 135 S HN 0.100 8.368 8.310 -0.070 0.000 0.487 136 c N 4.104 122.651 118.600 -0.089 0.000 2.848 136 c HA 0.530 5.129 4.570 -0.068 -0.070 0.317 136 c C -1.539 172.504 174.090 -0.078 0.000 1.260 136 c CA -1.518 54.757 56.329 -0.090 0.000 1.656 136 c CB 4.422 46.851 42.510 -0.135 0.000 2.174 136 c HN 1.008 9.178 8.230 -0.100 0.000 0.479 137 E N -0.790 119.380 120.200 -0.050 0.000 2.244 137 E HA 1.020 5.478 4.350 -0.046 -0.137 0.266 137 E C -1.246 175.346 176.600 -0.014 0.000 0.914 137 E CA -2.276 54.107 56.400 -0.030 0.000 0.794 137 E CB 3.031 32.732 29.700 0.001 0.000 1.210 137 E HN 0.669 9.006 8.360 -0.040 0.000 0.414 138 I N -5.738 114.827 120.570 -0.008 0.000 2.785 138 I HA 1.071 5.489 4.170 0.068 -0.208 0.302 138 I C -1.504 174.606 176.117 -0.011 0.000 1.069 138 I CA -2.440 58.879 61.300 0.033 0.000 1.045 138 I CB 3.645 41.688 38.000 0.071 0.000 1.236 138 I HN 0.450 8.645 8.210 -0.026 0.000 0.429 139 T N 1.393 115.937 114.554 -0.017 0.000 2.900 139 T HA 0.652 5.013 4.350 -0.211 -0.138 0.303 139 T C -1.421 173.106 174.700 -0.288 0.000 1.142 139 T CA -1.895 60.087 62.100 -0.197 0.000 1.007 139 T CB 2.331 71.057 68.868 -0.236 0.000 1.156 139 T HN -0.222 8.058 8.240 0.067 0.000 0.490 140 G N 2.672 111.159 108.800 -0.521 0.000 2.313 140 G HA2 0.245 3.728 3.960 -0.795 0.000 0.296 140 G HA3 0.245 4.282 3.960 -0.121 -0.149 0.296 140 G C -2.464 172.132 174.900 -0.506 0.000 1.356 140 G CA 0.623 45.437 45.100 -0.477 0.000 0.833 140 G HN 0.002 7.964 8.290 -0.547 0.000 0.552 141 F N 0.029 119.864 119.950 -0.191 0.000 2.708 141 F HA 0.368 4.769 4.527 -0.209 0.000 0.300 141 F C 0.522 176.123 175.800 -0.332 0.000 1.118 141 F CA -1.519 56.301 58.000 -0.299 0.000 1.307 141 F CB 0.528 39.155 39.000 -0.621 0.000 0.986 141 F HN 0.501 8.822 8.300 0.035 0.000 0.522 142 G N -0.453 108.301 108.800 -0.076 0.000 2.580 142 G HA2 0.095 3.812 3.960 -0.422 0.000 0.278 142 G HA3 0.095 4.209 3.960 -0.023 -0.168 0.278 142 G C -0.937 174.032 174.900 0.115 0.000 1.212 142 G CA -0.697 44.349 45.100 -0.090 0.000 0.939 142 G HN -0.417 8.006 8.290 -0.052 -0.164 0.513 143 K N -1.514 119.048 120.400 0.271 0.000 2.580 143 K HA -0.394 4.101 4.320 0.293 0.000 0.278 143 K C 1.021 177.696 176.600 0.125 0.000 0.960 143 K CA 1.873 58.307 56.287 0.245 0.000 0.988 143 K CB 0.228 32.859 32.500 0.218 0.000 0.887 143 K HN 0.003 8.453 8.250 0.334 0.000 0.509 144 E N -1.176 119.085 120.200 0.102 0.000 2.431 144 E HA 0.295 4.956 4.350 0.026 -0.296 0.200 144 E C -0.492 176.138 176.600 0.049 0.000 0.995 144 E CA 0.466 56.898 56.400 0.053 0.000 0.915 144 E CB 1.527 31.259 29.700 0.054 0.000 0.930 144 E HN -0.018 8.556 8.360 0.116 -0.145 0.496 145 A N -1.714 121.145 122.820 0.065 0.000 2.520 145 A HA 0.369 4.721 4.320 0.053 0.000 0.298 145 A C 0.039 177.668 177.584 0.074 0.000 1.051 145 A CA -0.766 51.307 52.037 0.060 0.000 0.690 145 A CB 1.827 20.860 19.000 0.055 0.000 1.281 145 A HN -0.693 7.604 8.150 0.080 -0.099 0.402 146 S N 1.448 117.191 115.700 0.071 0.000 2.442 146 S HA -0.225 4.299 4.470 0.091 0.000 0.236 146 S C 1.340 175.988 174.600 0.080 0.000 1.007 146 S CA 2.924 61.171 58.200 0.078 0.000 0.965 146 S CB -0.089 63.151 63.200 0.067 0.000 0.773 146 S HN 0.644 8.991 8.310 0.062 0.000 0.504 147 T N -4.234 110.366 114.554 0.076 0.000 3.100 147 T HA -0.119 4.280 4.350 0.081 0.000 0.253 147 T C 0.227 175.000 174.700 0.121 0.000 1.118 147 T CA -0.111 62.041 62.100 0.086 0.000 1.058 147 T CB -0.331 68.581 68.868 0.072 0.000 0.953 147 T HN -0.409 7.842 8.240 0.069 0.030 0.515 148 D N 3.084 123.546 120.400 0.102 0.000 2.368 148 D HA -0.078 4.633 4.640 0.119 0.000 0.240 148 D C -0.244 176.127 176.300 0.119 0.000 1.169 148 D CA 0.285 54.336 54.000 0.084 0.000 0.906 148 D CB 1.010 41.819 40.800 0.016 0.000 1.187 148 D HN -0.497 7.759 8.370 0.087 0.166 0.435 149 Y N -4.327 115.954 120.300 -0.032 0.000 2.527 149 Y HA 0.097 4.598 4.550 -0.081 0.000 0.247 149 Y C -1.608 174.197 175.900 -0.158 0.000 1.138 149 Y CA -0.265 57.788 58.100 -0.078 0.000 1.228 149 Y CB 0.416 38.844 38.460 -0.052 0.000 1.252 149 Y HN -0.109 8.016 8.280 -0.258 0.000 0.531 150 L N -1.529 119.412 121.223 -0.471 0.000 2.301 150 L HA 0.213 4.305 4.340 -0.413 0.000 0.264 150 L C -1.242 175.487 176.870 -0.235 0.000 1.016 150 L CA -1.392 53.198 54.840 -0.417 0.000 0.821 150 L CB 2.001 43.831 42.059 -0.383 0.000 1.346 150 L HN -0.830 7.071 8.230 -0.454 0.056 0.429 151 Y N -0.486 119.786 120.300 -0.047 0.000 2.420 151 Y HA 0.338 4.900 4.550 0.020 0.000 0.334 151 Y C -1.575 174.319 175.900 -0.010 0.000 1.094 151 Y CA -3.193 54.904 58.100 -0.005 0.000 1.126 151 Y CB 0.142 38.599 38.460 -0.006 0.000 1.217 151 Y HN 0.081 8.300 8.280 -0.102 0.000 0.462 152 P HA -0.019 4.480 4.420 0.132 0.000 0.271 152 P C -1.153 176.233 177.300 0.144 0.000 1.233 152 P CA -0.410 62.803 63.100 0.187 0.000 0.789 152 P CB 0.741 32.611 31.700 0.284 0.000 0.951 153 E N -2.202 118.051 120.200 0.089 0.000 2.307 153 E HA -0.020 4.299 4.350 -0.051 0.000 0.195 153 E C -0.129 176.546 176.600 0.125 0.000 0.975 153 E CA 1.292 57.704 56.400 0.021 0.000 0.878 153 E CB 0.589 30.266 29.700 -0.039 0.000 0.845 153 E HN 0.408 8.812 8.360 0.073 0.000 0.488 154 Q N -0.761 119.131 119.800 0.154 0.000 2.245 154 Q HA 0.223 4.805 4.340 0.196 -0.125 0.256 154 Q C -0.155 176.028 176.000 0.306 0.000 0.942 154 Q CA -1.148 54.764 55.803 0.183 0.000 0.896 154 Q CB 1.487 30.156 28.738 -0.116 0.000 1.272 154 Q HN -0.498 7.843 8.270 0.118 0.000 0.442 155 L N 6.313 127.596 121.223 0.101 0.000 2.456 155 L HA 0.002 3.861 4.340 -0.802 0.000 0.272 155 L C -1.188 175.581 176.870 -0.168 0.000 1.189 155 L CA 0.739 55.343 54.840 -0.393 0.000 0.846 155 L CB 0.964 42.685 42.059 -0.563 0.000 1.111 155 L HN -0.017 8.290 8.230 0.127 0.000 0.475 156 K N 3.550 123.764 120.400 -0.310 0.000 2.352 156 K HA 0.939 5.288 4.320 -0.214 -0.158 0.240 156 K C -1.481 174.951 176.600 -0.280 0.000 1.017 156 K CA -1.821 54.310 56.287 -0.261 0.000 0.851 156 K CB 3.971 36.296 32.500 -0.292 0.000 1.261 156 K HN 0.335 8.294 8.250 -0.485 0.000 0.451 157 M N -1.134 118.331 119.600 -0.225 0.000 2.721 157 M HA 0.918 5.475 4.480 -0.167 -0.178 0.271 157 M C -2.180 174.037 176.300 -0.138 0.000 1.259 157 M CA -0.521 54.677 55.300 -0.169 0.000 0.835 157 M CB 4.860 37.372 32.600 -0.146 0.000 1.689 157 M HN 0.551 8.698 8.290 -0.239 0.000 0.470 158 T N -0.023 114.472 114.554 -0.098 0.000 2.722 158 T HA 0.329 4.795 4.350 -0.087 -0.169 0.314 158 T C -2.464 172.198 174.700 -0.063 0.000 1.675 158 T CA -0.382 61.668 62.100 -0.083 0.000 1.003 158 T CB 2.534 71.353 68.868 -0.083 0.000 1.602 158 T HN 0.045 8.236 8.240 -0.081 0.000 0.496 159 V N 3.530 123.406 119.914 -0.063 0.000 2.555 159 V HA 0.792 5.050 4.120 -0.061 -0.175 0.302 159 V C -1.443 174.606 176.094 -0.076 0.000 1.038 159 V CA -1.060 61.201 62.300 -0.064 0.000 0.887 159 V CB 2.241 34.029 31.823 -0.059 0.000 0.991 159 V HN 0.371 8.521 8.190 -0.067 0.000 0.434 160 V N 6.111 125.974 119.914 -0.086 0.000 3.141 160 V HA 0.372 4.424 4.120 -0.113 0.000 0.312 160 V C -2.410 173.615 176.094 -0.114 0.000 1.157 160 V CA -2.633 59.604 62.300 -0.104 0.000 1.041 160 V CB 5.271 37.045 31.823 -0.083 0.000 1.071 160 V HN 0.917 9.054 8.190 -0.088 0.000 0.441 161 K N 1.757 122.084 120.400 -0.123 0.000 2.259 161 K HA 0.669 5.119 4.320 -0.095 -0.187 0.252 161 K C -0.857 175.689 176.600 -0.090 0.000 0.936 161 K CA -2.136 54.090 56.287 -0.101 0.000 0.810 161 K CB 3.244 35.690 32.500 -0.090 0.000 1.143 161 K HN 0.480 8.535 8.250 -0.143 0.110 0.427 162 L N 1.845 123.027 121.223 -0.067 0.000 2.380 162 L HA 0.162 4.586 4.340 -0.080 -0.132 0.273 162 L C 0.192 177.079 176.870 0.029 0.000 1.138 162 L CA 0.222 55.036 54.840 -0.043 0.000 0.832 162 L CB 0.237 42.282 42.059 -0.025 0.000 1.124 162 L HN 0.447 8.637 8.230 -0.067 0.000 0.454 163 I N -2.874 117.699 120.570 0.006 0.000 2.910 163 I HA 0.481 4.713 4.170 0.103 0.000 0.310 163 I C -1.434 174.634 176.117 -0.081 0.000 1.043 163 I CA -1.953 59.355 61.300 0.013 0.000 1.053 163 I CB 2.803 40.803 38.000 -0.000 0.000 1.242 163 I HN 0.412 8.602 8.210 -0.033 0.000 0.452 164 S N -0.423 115.147 115.700 -0.218 0.000 2.624 164 S HA 0.061 4.400 4.470 -0.218 0.000 0.263 164 S C 1.077 175.504 174.600 -0.288 0.000 1.287 164 S CA -0.727 57.282 58.200 -0.318 0.000 0.990 164 S CB 1.412 64.238 63.200 -0.623 0.000 0.950 164 S HN 0.357 8.505 8.310 -0.270 0.000 0.561 165 H N 2.779 121.791 119.070 -0.097 0.000 2.389 165 H HA -0.188 4.358 4.556 -0.018 0.000 0.299 165 H C 2.402 177.673 175.328 -0.095 0.000 1.081 165 H CA 4.725 60.743 56.048 -0.050 0.000 1.345 165 H CB -0.170 29.584 29.762 -0.013 0.000 1.393 165 H HN 0.713 8.998 8.280 0.008 0.000 0.520 166 R N -0.545 119.938 120.500 -0.028 0.000 2.096 166 R HA -0.321 3.994 4.340 -0.042 0.000 0.240 166 R C 2.244 178.433 176.300 -0.184 0.000 1.139 166 R CA 3.248 59.293 56.100 -0.091 0.000 0.952 166 R CB -0.786 29.441 30.300 -0.122 0.000 0.854 166 R HN 0.414 8.663 8.270 -0.025 0.006 0.436 167 E N -1.051 118.992 120.200 -0.261 0.000 2.047 167 E HA -0.297 3.792 4.350 -0.435 0.000 0.191 167 E C 2.066 178.275 176.600 -0.652 0.000 0.987 167 E CA 2.775 58.917 56.400 -0.430 0.000 0.799 167 E CB -0.111 29.380 29.700 -0.349 0.000 0.752 167 E HN -0.619 7.590 8.360 -0.255 -0.002 0.449 168 c N -0.810 117.589 118.600 -0.335 0.000 2.425 168 c HA -0.305 4.212 4.570 -0.089 0.000 0.277 168 c C 0.167 174.225 174.090 -0.053 0.000 1.280 168 c CA 2.096 58.344 56.329 -0.135 0.000 1.744 168 c CB -0.927 41.606 42.510 0.038 0.000 1.989 168 c HN -0.173 7.916 8.230 -0.234 0.000 0.491 169 Q N -0.260 119.514 119.800 -0.044 0.000 2.664 169 Q HA 0.108 4.712 4.340 0.124 -0.190 0.223 169 Q C 0.599 176.584 176.000 -0.025 0.000 1.298 169 Q CA -0.650 55.175 55.803 0.036 0.000 0.965 169 Q CB -1.804 26.974 28.738 0.067 0.000 1.510 169 Q HN 0.136 8.262 8.270 -0.067 0.104 0.567 170 H N 0.302 119.431 119.070 0.098 0.000 2.480 170 H HA -0.427 4.147 4.556 0.030 0.000 0.342 170 H C -0.702 174.669 175.328 0.072 0.000 0.895 170 H CA 1.750 57.841 56.048 0.072 0.000 1.149 170 H CB -1.265 28.527 29.762 0.051 0.000 1.467 170 H HN 0.269 8.779 8.280 0.383 0.000 0.369 171 Y N -1.705 118.364 120.300 -0.385 0.000 2.641 171 Y HA 0.435 4.839 4.550 -0.590 -0.208 0.108 171 Y C 0.392 176.059 175.900 -0.389 0.000 0.887 171 Y CA -1.047 56.740 58.100 -0.523 0.000 1.812 171 Y CB 1.827 40.004 38.460 -0.472 0.000 1.148 171 Y HN -0.524 7.766 8.280 0.017 0.000 0.271 172 Y N -4.005 116.420 120.300 0.208 0.000 2.557 172 Y HA 0.081 4.735 4.550 0.174 0.000 0.247 172 Y C 0.040 176.034 175.900 0.156 0.000 1.164 172 Y CA -0.981 57.235 58.100 0.193 0.000 1.218 172 Y CB 0.873 39.502 38.460 0.282 0.000 1.210 172 Y HN -0.027 8.354 8.280 0.169 0.000 0.529 173 G N 0.263 109.200 108.800 0.229 0.000 2.594 173 G HA2 -0.523 3.690 3.960 0.114 0.000 0.297 173 G HA3 -0.523 3.524 3.960 0.145 0.000 0.297 173 G C 0.401 175.404 174.900 0.173 0.000 1.273 173 G CA 1.416 46.612 45.100 0.159 0.000 0.974 173 G HN -0.622 7.772 8.290 0.173 0.000 0.552 174 S N 1.995 117.776 115.700 0.136 0.000 2.607 174 S HA -0.092 4.456 4.470 0.130 0.000 0.224 174 S C 0.615 175.308 174.600 0.154 0.000 0.969 174 S CA 1.320 59.596 58.200 0.127 0.000 0.927 174 S CB -0.695 62.553 63.200 0.080 0.000 0.772 174 S HN 0.239 8.617 8.310 0.113 0.000 0.533 175 E N -0.599 119.711 120.200 0.184 0.000 2.204 175 E HA -0.209 4.199 4.350 0.097 0.000 0.194 175 E C -0.642 176.112 176.600 0.256 0.000 0.989 175 E CA 1.853 58.342 56.400 0.148 0.000 0.824 175 E CB 0.372 30.123 29.700 0.085 0.000 0.756 175 E HN -0.516 7.889 8.360 0.209 0.081 0.477 176 V N -0.109 120.005 119.914 0.332 0.000 2.432 176 V HA -0.017 4.355 4.120 0.420 0.000 0.275 176 V C -0.533 175.724 176.094 0.272 0.000 1.043 176 V CA 0.259 62.770 62.300 0.353 0.000 0.925 176 V CB 0.175 32.203 31.823 0.342 0.000 0.985 176 V HN -0.921 7.427 8.190 0.316 0.032 0.466 177 T N 4.066 118.777 114.554 0.262 0.000 2.889 177 T HA 0.325 4.763 4.350 0.147 0.000 0.278 177 T C 1.078 175.859 174.700 0.136 0.000 0.995 177 T CA -1.813 60.398 62.100 0.186 0.000 0.966 177 T CB 1.616 70.608 68.868 0.206 0.000 1.237 177 T HN -0.281 8.131 8.240 0.287 0.000 0.591 178 T N -4.596 109.976 114.554 0.030 0.000 3.035 178 T HA -0.158 3.999 4.350 -0.322 0.000 0.268 178 T C 0.865 175.531 174.700 -0.056 0.000 1.109 178 T CA 2.530 64.573 62.100 -0.094 0.000 1.119 178 T CB -0.457 68.384 68.868 -0.045 0.000 0.900 178 T HN 0.164 8.431 8.240 0.044 0.000 0.503 179 K N 0.864 121.295 120.400 0.051 0.000 2.410 179 K HA 0.159 4.423 4.320 -0.094 0.000 0.200 179 K C -1.688 175.019 176.600 0.178 0.000 1.023 179 K CA -0.336 55.994 56.287 0.071 0.000 1.149 179 K CB -0.099 32.491 32.500 0.149 0.000 0.859 179 K HN -0.487 7.769 8.250 0.104 0.057 0.514 180 M N -2.183 117.519 119.600 0.171 0.000 2.619 180 M HA 0.705 5.461 4.480 0.187 -0.164 0.297 180 M C -1.835 174.599 176.300 0.223 0.000 1.229 180 M CA -0.942 54.479 55.300 0.202 0.000 0.860 180 M CB 5.378 38.112 32.600 0.224 0.000 1.741 180 M HN -0.656 7.621 8.290 0.158 0.108 0.462 181 L N -2.729 118.581 121.223 0.145 0.000 2.388 181 L HA 0.500 4.803 4.340 -0.062 0.000 0.264 181 L C -1.958 174.952 176.870 0.066 0.000 0.998 181 L CA -1.315 53.556 54.840 0.051 0.000 0.817 181 L CB 4.796 46.881 42.059 0.044 0.000 1.338 181 L HN 0.376 8.696 8.230 0.149 0.000 0.414 182 c N 0.141 118.730 118.600 -0.018 0.000 2.456 182 c HA 1.006 5.857 4.570 0.143 -0.195 0.325 182 c C -1.350 172.767 174.090 0.046 0.000 1.217 182 c CA -1.359 55.009 56.329 0.065 0.000 1.687 182 c CB 2.383 44.920 42.510 0.044 0.000 2.270 182 c HN 0.836 8.983 8.230 -0.138 0.000 0.499 183 A N 2.480 125.371 122.820 0.118 0.000 2.427 183 A HA 1.115 5.569 4.320 -0.046 -0.161 0.298 183 A C -2.499 175.101 177.584 0.026 0.000 1.036 183 A CA -1.139 50.896 52.037 -0.003 0.000 0.701 183 A CB 3.427 22.319 19.000 -0.180 0.000 1.250 183 A HN 0.650 8.950 8.150 0.250 0.000 0.412 184 A N 1.307 124.071 122.820 -0.093 0.000 4.208 184 A HA 0.491 4.750 4.320 -0.102 0.000 0.243 184 A C -0.433 176.949 177.584 -0.337 0.000 0.946 184 A CA -0.607 51.295 52.037 -0.225 0.000 0.652 184 A CB 2.192 20.902 19.000 -0.482 0.000 1.617 184 A HN 0.682 8.761 8.150 -0.118 0.000 0.824 185 Q N -0.897 118.730 119.800 -0.288 0.000 2.253 185 Q HA -0.462 3.916 4.340 0.064 0.000 0.216 185 Q C -0.814 175.235 176.000 0.082 0.000 0.967 185 Q CA 1.244 57.014 55.803 -0.056 0.000 1.030 185 Q CB -1.023 27.710 28.738 -0.009 0.000 1.299 185 Q HN 0.549 8.661 8.270 -0.264 0.000 0.541 186 W N -7.907 113.384 121.300 -0.014 0.000 6.351 186 W HA -0.271 4.376 4.660 -0.022 0.000 0.403 186 W C -0.638 175.871 176.519 -0.018 0.000 1.540 186 W CA 0.102 57.434 57.345 -0.023 0.000 1.055 186 W CB -2.752 26.686 29.460 -0.038 0.000 2.721 186 W HN 0.039 7.810 8.180 -0.682 0.000 1.542 187 K N -2.959 117.490 120.400 0.081 0.000 2.286 187 K HA 0.208 4.573 4.320 0.075 0.000 0.203 187 K C 0.433 177.049 176.600 0.026 0.000 1.078 187 K CA 0.311 56.629 56.287 0.051 0.000 0.957 187 K CB 1.897 34.406 32.500 0.014 0.000 1.018 187 K HN -0.093 8.470 8.250 -0.006 -0.317 0.484 188 T N -1.457 113.094 114.554 -0.004 0.000 2.940 188 T HA 0.429 4.950 4.350 -0.007 -0.175 0.288 188 T C -2.201 172.501 174.700 0.004 0.000 1.033 188 T CA -1.317 60.775 62.100 -0.014 0.000 1.033 188 T CB 2.542 71.383 68.868 -0.045 0.000 1.079 188 T HN -0.666 7.557 8.240 -0.028 0.000 0.496 189 D N 1.344 121.753 120.400 0.014 0.000 2.827 189 D HA 0.205 4.873 4.640 0.047 0.000 0.336 189 D C -2.097 174.231 176.300 0.047 0.000 1.374 189 D CA -0.767 53.261 54.000 0.046 0.000 0.794 189 D CB 2.303 43.151 40.800 0.078 0.000 1.364 189 D HN -0.251 8.119 8.370 -0.001 0.000 0.464 190 S N -1.829 113.914 115.700 0.072 0.000 2.713 190 S HA 0.367 4.964 4.470 0.045 -0.101 0.283 190 S C -1.657 172.973 174.600 0.049 0.000 1.161 190 S CA -0.762 57.473 58.200 0.060 0.000 0.999 190 S CB 1.953 65.202 63.200 0.082 0.000 1.039 190 S HN 0.277 8.643 8.310 0.093 0.000 0.548 191 c N -1.480 117.152 118.600 0.054 0.000 3.316 191 c HA 0.232 4.843 4.570 0.069 0.000 0.360 191 c C -1.410 172.738 174.090 0.097 0.000 1.560 191 c CA -0.811 55.564 56.329 0.077 0.000 1.229 191 c CB 3.072 45.636 42.510 0.090 0.000 1.823 191 c HN 0.373 8.919 8.230 0.052 -0.285 0.440 192 Q N 1.813 121.696 119.800 0.138 0.000 2.304 192 Q HA -0.411 4.024 4.340 0.158 0.000 0.301 192 Q C 1.051 177.169 176.000 0.197 0.000 1.063 192 Q CA 2.185 58.099 55.803 0.186 0.000 0.947 192 Q CB 0.557 29.438 28.738 0.238 0.000 1.201 192 Q HN 0.557 8.908 8.270 0.135 0.000 0.389 193 G N 6.505 115.376 108.800 0.119 0.000 2.279 193 G HA2 -0.420 3.479 3.960 -0.102 0.000 0.223 193 G HA3 -0.420 3.245 3.960 -0.493 0.000 0.223 193 G C 0.648 175.550 174.900 0.003 0.000 1.015 193 G CA 0.851 45.880 45.100 -0.117 0.000 0.621 193 G HN 0.491 8.861 8.290 0.133 0.000 0.506 194 D N 2.338 122.765 120.400 0.044 0.000 2.323 194 D HA -0.002 4.721 4.640 0.138 0.000 0.209 194 D C 0.203 176.557 176.300 0.090 0.000 0.973 194 D CA 1.221 55.275 54.000 0.090 0.000 0.874 194 D CB 0.485 41.325 40.800 0.066 0.000 0.930 194 D HN -0.033 8.268 8.370 0.052 0.101 0.521 195 S N -0.765 114.961 115.700 0.044 0.000 2.715 195 S HA -0.599 4.013 4.470 0.027 -0.125 0.318 195 S C 0.800 175.363 174.600 -0.062 0.000 1.242 195 S CA 2.543 60.744 58.200 0.003 0.000 1.044 195 S CB -0.388 62.808 63.200 -0.007 0.000 0.760 195 S HN -0.538 7.758 8.310 0.051 0.044 0.501 196 G N 4.794 113.558 108.800 -0.060 0.000 2.320 196 G HA2 -0.467 3.517 3.960 -0.067 0.000 0.242 196 G HA3 -0.467 3.537 3.960 -0.117 -0.114 0.242 196 G C 0.264 175.182 174.900 0.029 0.000 1.033 196 G CA 0.195 45.259 45.100 -0.060 0.000 0.620 196 G HN 0.867 9.030 8.290 -0.034 0.107 0.517 197 G N 1.236 110.097 108.800 0.102 0.000 2.653 197 G HA2 0.275 4.339 3.960 0.174 0.000 0.265 197 G HA3 0.275 4.480 3.960 0.323 -0.051 0.265 197 G C -2.696 172.332 174.900 0.214 0.000 1.237 197 G CA -1.591 43.636 45.100 0.212 0.000 0.946 197 G HN -0.103 8.131 8.290 0.095 0.113 0.522 198 P HA 0.506 5.166 4.420 0.159 -0.145 0.287 198 P C -1.944 175.455 177.300 0.165 0.000 1.270 198 P CA -1.476 61.745 63.100 0.202 0.000 0.844 198 P CB 2.306 34.147 31.700 0.234 0.000 1.068 199 L N 2.685 123.951 121.223 0.072 0.000 2.345 199 L HA 0.516 4.965 4.340 -0.068 -0.150 0.274 199 L C -2.105 174.724 176.870 -0.068 0.000 0.999 199 L CA -0.901 53.892 54.840 -0.078 0.000 0.849 199 L CB 2.036 43.907 42.059 -0.313 0.000 1.220 199 L HN -0.046 8.222 8.230 0.064 0.000 0.422 200 V N 7.940 127.827 119.914 -0.046 0.000 2.459 200 V HA 0.869 5.159 4.120 -0.103 -0.232 0.295 200 V C -0.994 175.059 176.094 -0.067 0.000 1.029 200 V CA -1.593 60.668 62.300 -0.065 0.000 0.874 200 V CB 2.290 34.102 31.823 -0.019 0.000 0.985 200 V HN 0.789 8.965 8.190 -0.022 0.000 0.438 201 c N 5.229 123.778 118.600 -0.084 0.000 2.971 201 c HA 0.438 4.973 4.570 -0.059 0.000 0.310 201 c C -1.336 172.715 174.090 -0.066 0.000 1.285 201 c CA -1.707 54.580 56.329 -0.070 0.000 1.593 201 c CB 3.964 46.430 42.510 -0.074 0.000 2.076 201 c HN 0.732 8.902 8.230 -0.101 0.000 0.472 202 S N 1.287 116.957 115.700 -0.051 0.000 2.475 202 S HA 0.858 5.534 4.470 -0.054 -0.238 0.281 202 S C -0.765 173.810 174.600 -0.042 0.000 1.198 202 S CA -0.486 57.687 58.200 -0.045 0.000 1.063 202 S CB 0.631 63.813 63.200 -0.030 0.000 0.972 202 S HN 0.412 8.694 8.310 -0.047 0.000 0.486 203 L N 4.665 125.863 121.223 -0.042 0.000 2.376 203 L HA 0.262 4.586 4.340 -0.027 0.000 0.275 203 L C -0.816 176.039 176.870 -0.025 0.000 0.987 203 L CA -0.365 54.457 54.840 -0.031 0.000 0.828 203 L CB 2.278 44.320 42.059 -0.028 0.000 1.249 203 L HN 0.871 8.966 8.230 -0.049 0.105 0.409 204 Q N 4.544 124.333 119.800 -0.019 0.000 2.457 204 Q HA -0.411 3.922 4.340 -0.012 0.000 0.283 204 Q C -0.353 175.638 176.000 -0.015 0.000 1.234 204 Q CA 0.714 56.509 55.803 -0.014 0.000 0.877 204 Q CB -1.598 27.134 28.738 -0.010 0.000 1.250 204 Q HN 0.972 9.231 8.270 -0.019 0.000 0.481 205 G N -5.927 102.863 108.800 -0.017 0.000 2.217 205 G HA2 -0.390 3.563 3.960 -0.012 0.000 0.246 205 G HA3 -0.390 3.564 3.960 -0.010 0.000 0.246 205 G C -0.911 173.979 174.900 -0.017 0.000 0.990 205 G CA -0.260 44.832 45.100 -0.014 0.000 0.627 205 G HN 0.064 8.324 8.290 -0.020 0.018 0.522 206 R N 0.054 120.537 120.500 -0.028 0.000 2.828 206 R HA 0.300 4.622 4.340 -0.030 0.000 0.264 206 R C -1.374 174.885 176.300 -0.068 0.000 1.022 206 R CA -1.768 54.307 56.100 -0.042 0.000 1.021 206 R CB 2.012 32.281 30.300 -0.051 0.000 1.163 206 R HN -0.084 7.988 8.270 -0.029 0.181 0.494 207 M N 1.143 120.681 119.600 -0.104 0.000 2.108 207 M HA 0.371 4.933 4.480 -0.112 -0.149 0.354 207 M C -0.384 175.773 176.300 -0.239 0.000 1.229 207 M CA -1.614 53.588 55.300 -0.163 0.000 1.081 207 M CB -0.299 32.178 32.600 -0.206 0.000 1.606 207 M HN 0.703 8.935 8.290 -0.097 0.000 0.467 208 T N 5.281 119.721 114.554 -0.190 0.000 2.885 208 T HA 0.389 4.774 4.350 -0.202 -0.156 0.285 208 T C -1.490 173.102 174.700 -0.181 0.000 1.019 208 T CA -0.744 61.251 62.100 -0.175 0.000 1.010 208 T CB 2.601 71.410 68.868 -0.099 0.000 1.022 208 T HN 0.982 9.134 8.240 -0.147 0.000 0.466 209 L N 5.382 126.503 121.223 -0.169 0.000 2.385 209 L HA 0.187 4.444 4.340 -0.139 0.000 0.285 209 L C -0.499 176.336 176.870 -0.059 0.000 1.125 209 L CA -0.412 54.354 54.840 -0.123 0.000 0.890 209 L CB -1.112 40.883 42.059 -0.106 0.000 1.251 209 L HN 0.341 8.474 8.230 -0.163 0.000 0.445 210 T N 6.997 121.516 114.554 -0.058 0.000 3.009 210 T HA 0.080 4.425 4.350 -0.009 0.000 0.258 210 T C 0.001 174.699 174.700 -0.003 0.000 1.063 210 T CA 3.307 65.388 62.100 -0.032 0.000 1.139 210 T CB 1.062 69.893 68.868 -0.061 0.000 0.890 210 T HN 0.397 8.590 8.240 -0.079 0.000 0.471 211 G N -2.020 106.775 108.800 -0.008 0.000 2.694 211 G HA2 0.677 4.911 3.960 0.103 0.000 0.290 211 G HA3 0.677 4.680 3.960 0.071 0.000 0.290 211 G C -3.372 171.625 174.900 0.160 0.000 1.386 211 G CA -0.654 44.496 45.100 0.083 0.000 0.872 211 G HN -0.636 7.632 8.290 -0.036 0.000 0.475 212 I N -0.991 119.711 120.570 0.221 0.000 2.436 212 I HA 0.591 5.081 4.170 0.173 -0.216 0.289 212 I C -0.306 175.919 176.117 0.181 0.000 1.010 212 I CA -1.440 59.959 61.300 0.166 0.000 1.098 212 I CB 3.891 41.919 38.000 0.047 0.000 1.266 212 I HN -0.429 7.996 8.210 0.225 -0.080 0.434 213 V N 7.626 127.628 119.914 0.146 0.000 2.509 213 V HA -0.269 3.470 4.120 -0.635 0.000 0.297 213 V C -1.150 174.865 176.094 -0.132 0.000 1.014 213 V CA 2.237 64.450 62.300 -0.145 0.000 1.127 213 V CB -1.097 30.722 31.823 -0.006 0.000 0.925 213 V HN 0.593 8.787 8.190 0.189 0.109 0.480 214 S N 7.883 123.434 115.700 -0.249 0.000 3.142 214 S HA 0.358 4.966 4.470 0.102 -0.076 0.223 214 S C -0.823 173.816 174.600 0.065 0.000 0.939 214 S CA 1.048 59.246 58.200 -0.003 0.000 0.826 214 S CB 2.236 65.484 63.200 0.080 0.000 0.823 214 S HN 0.128 8.099 8.310 -0.565 0.000 0.612 215 W N -2.772 118.415 121.300 -0.188 0.000 3.003 215 W HA 0.309 4.890 4.660 -0.132 0.000 0.362 215 W C -2.429 173.990 176.519 -0.165 0.000 1.213 215 W CA -1.114 56.142 57.345 -0.149 0.000 1.157 215 W CB 1.455 30.875 29.460 -0.066 0.000 1.493 215 W HN -0.355 7.513 8.180 -0.520 0.000 0.589 216 G N -3.205 105.660 108.800 0.107 0.000 2.377 216 G HA2 0.021 3.809 3.960 -0.287 0.000 0.297 216 G HA3 0.021 3.953 3.960 -0.048 0.000 0.297 216 G C -2.456 172.563 174.900 0.198 0.000 1.547 216 G CA 0.249 45.341 45.100 -0.015 0.000 0.833 216 G HN -0.201 8.303 8.290 0.357 0.000 0.583 220 c N 0.501 119.147 118.600 0.076 0.000 2.701 220 c HA 0.228 4.851 4.570 0.088 0.000 0.336 220 c C -0.366 173.774 174.090 0.082 0.000 1.123 220 c CA -0.957 55.421 56.329 0.081 0.000 1.326 220 c CB 2.146 44.702 42.510 0.077 0.000 1.833 220 c HN 0.155 8.424 8.230 0.065 0.000 0.473 221 A N 3.362 126.247 122.820 0.108 0.000 2.791 221 A HA -0.380 4.058 4.320 0.197 0.000 0.292 221 A C -1.400 176.264 177.584 0.133 0.000 1.487 221 A CA 1.031 53.154 52.037 0.143 0.000 0.760 221 A CB -1.416 17.645 19.000 0.102 0.000 1.031 221 A HN 0.659 9.201 8.150 0.114 -0.324 0.503 222 L N -2.578 118.699 121.223 0.089 0.000 2.664 222 L HA -0.057 4.258 4.340 -0.041 0.000 0.166 222 L C 1.216 177.940 176.870 -0.244 0.000 1.824 222 L CA -0.758 54.053 54.840 -0.049 0.000 3.021 222 L CB 0.480 42.494 42.059 -0.076 0.000 2.992 222 L HN -0.504 7.785 8.230 0.109 0.007 0.755 223 D N -4.557 114.475 120.400 -2.280 0.000 3.171 223 D HA -0.364 3.005 4.640 -2.119 0.000 0.198 223 D C -1.111 174.363 176.300 -1.376 0.000 1.181 223 D CA 2.053 54.956 54.000 -1.828 0.000 0.695 223 D CB -1.397 38.702 40.800 -1.168 0.000 1.020 223 D HN 0.218 6.144 8.370 -4.074 0.000 0.396 224 K N -2.944 116.925 120.400 -0.884 0.000 2.679 224 K HA 0.543 4.351 4.320 -0.854 0.000 0.188 224 K C -2.270 174.348 176.600 0.031 0.000 1.055 224 K CA -3.857 52.156 56.287 -0.457 0.000 1.006 224 K CB 0.362 32.744 32.500 -0.197 0.000 1.317 224 K HN -0.672 6.978 8.250 -1.000 0.000 0.584 225 P HA -0.087 4.566 4.420 0.387 0.000 0.274 225 P C -0.846 176.585 177.300 0.218 0.000 1.264 225 P CA -0.080 63.204 63.100 0.306 0.000 0.795 225 P CB 1.086 32.958 31.700 0.286 0.000 1.064 226 G N -3.245 105.642 108.800 0.145 0.000 2.389 226 G HA2 0.557 4.431 3.960 -0.143 0.000 0.328 226 G HA3 0.557 4.506 3.960 -0.017 0.000 0.328 226 G C -2.090 172.703 174.900 -0.178 0.000 1.133 226 G CA -1.182 43.882 45.100 -0.060 0.000 0.891 226 G HN -0.189 8.219 8.290 0.197 0.000 0.485 227 V N 3.028 122.550 119.914 -0.654 0.000 2.513 227 V HA 0.745 4.910 4.120 -0.208 -0.170 0.299 227 V C -1.167 174.498 176.094 -0.716 0.000 1.035 227 V CA -1.304 60.602 62.300 -0.656 0.000 0.889 227 V CB 2.111 33.065 31.823 -1.447 0.000 0.988 227 V HN 0.558 8.259 8.190 -0.816 0.000 0.440 228 Y N 4.967 125.158 120.300 -0.182 0.000 2.468 228 Y HA 0.649 5.325 4.550 -0.062 -0.164 0.342 228 Y C 0.457 176.351 175.900 -0.010 0.000 1.021 228 Y CA -2.264 55.794 58.100 -0.071 0.000 1.079 228 Y CB 3.279 41.713 38.460 -0.045 0.000 1.226 228 Y HN 1.070 9.456 8.280 0.177 0.000 0.460 229 T N 4.010 118.641 114.554 0.129 0.000 2.919 229 T HA -0.062 4.371 4.350 0.139 0.000 0.302 229 T C -0.686 174.104 174.700 0.149 0.000 1.031 229 T CA 1.960 64.115 62.100 0.092 0.000 1.127 229 T CB 0.556 69.367 68.868 -0.095 0.000 0.952 229 T HN 0.315 8.617 8.240 0.103 0.000 0.540 230 R N 7.091 127.725 120.500 0.223 0.000 2.408 230 R HA 0.170 4.581 4.340 0.119 0.000 0.308 230 R C 1.012 177.493 176.300 0.301 0.000 1.210 230 R CA -0.946 55.254 56.100 0.166 0.000 1.115 230 R CB -0.115 30.185 30.300 -0.000 0.000 1.127 230 R HN 0.232 8.599 8.270 0.307 0.086 0.523 231 V N 7.723 127.766 119.914 0.216 0.000 2.324 231 V HA -0.557 3.738 4.120 0.291 0.000 0.250 231 V C 1.343 177.570 176.094 0.222 0.000 1.060 231 V CA 4.029 66.465 62.300 0.227 0.000 1.042 231 V CB -0.075 31.811 31.823 0.105 0.000 0.650 231 V HN 0.182 8.457 8.190 0.142 0.000 0.450 232 S N -0.425 115.372 115.700 0.161 0.000 2.440 232 S HA -0.353 4.125 4.470 0.014 0.000 0.238 232 S C 1.156 175.696 174.600 -0.099 0.000 1.010 232 S CA 3.431 61.679 58.200 0.081 0.000 0.972 232 S CB -0.218 63.079 63.200 0.161 0.000 0.774 232 S HN 0.302 8.686 8.310 0.152 0.018 0.501 233 H N 0.018 118.945 119.070 -0.238 0.000 2.551 233 H HA 0.120 4.025 4.556 -1.086 0.000 0.271 233 H C 0.428 175.426 175.328 -0.551 0.000 0.984 233 H CA 0.931 56.654 56.048 -0.542 0.000 1.164 233 H CB 0.257 29.828 29.762 -0.318 0.000 1.437 233 H HN -0.478 7.818 8.280 0.302 0.165 0.550 234 F N -2.753 117.201 119.950 0.005 0.000 2.682 234 F HA 0.109 4.721 4.527 0.143 0.000 0.308 234 F C 0.043 175.935 175.800 0.152 0.000 1.093 234 F CA 0.346 58.414 58.000 0.113 0.000 1.244 234 F CB 1.277 40.358 39.000 0.135 0.000 1.052 234 F HN -0.172 8.095 8.300 0.255 0.185 0.573 235 L N 1.805 123.111 121.223 0.138 0.000 2.051 235 L HA -0.319 4.093 4.340 0.120 0.000 0.214 235 L C -0.604 176.324 176.870 0.097 0.000 1.076 235 L CA 5.199 60.090 54.840 0.086 0.000 0.758 235 L CB -3.315 38.728 42.059 -0.026 0.000 0.890 235 L HN -0.260 7.924 8.230 0.013 0.054 0.433 236 P HA -0.210 4.234 4.420 0.040 0.000 0.215 236 P C 1.480 178.867 177.300 0.144 0.000 1.157 236 P CA 3.277 66.434 63.100 0.095 0.000 0.868 236 P CB -0.544 31.218 31.700 0.104 0.000 0.788 237 W N -1.377 119.992 121.300 0.115 0.000 2.335 237 W HA -0.329 4.427 4.660 0.160 0.000 0.311 237 W C 1.794 178.429 176.519 0.194 0.000 1.213 237 W CA 3.909 61.376 57.345 0.203 0.000 1.274 237 W CB -0.081 29.614 29.460 0.390 0.000 1.148 237 W HN -0.848 7.593 8.180 0.435 0.000 0.498 238 I N -0.848 119.862 120.570 0.234 0.000 2.099 238 I HA -0.723 3.276 4.170 -0.285 0.000 0.239 238 I C 2.250 178.231 176.117 -0.227 0.000 1.066 238 I CA 4.712 65.972 61.300 -0.067 0.000 1.324 238 I CB -0.454 37.587 38.000 0.068 0.000 1.037 238 I HN 0.132 8.617 8.210 0.459 0.000 0.401 239 R N -0.515 119.903 120.500 -0.136 0.000 2.115 239 R HA -0.405 3.820 4.340 -0.193 0.000 0.239 239 R C 3.210 179.344 176.300 -0.276 0.000 1.133 239 R CA 3.185 59.179 56.100 -0.177 0.000 0.935 239 R CB -0.316 29.925 30.300 -0.098 0.000 0.853 239 R HN 0.179 8.426 8.270 -0.040 0.000 0.433 240 S N -2.321 113.195 115.700 -0.306 0.000 2.399 240 S HA -0.284 3.973 4.470 -0.354 0.000 0.235 240 S C 1.269 175.440 174.600 -0.714 0.000 1.063 240 S CA 3.137 61.035 58.200 -0.503 0.000 1.070 240 S CB 0.092 62.911 63.200 -0.634 0.000 0.904 240 S HN 0.234 8.312 8.310 -0.209 0.106 0.456 241 H N -3.670 115.096 119.070 -0.506 0.000 2.639 241 H HA 0.162 4.491 4.556 -0.379 0.000 0.267 241 H C 0.355 175.269 175.328 -0.690 0.000 0.958 241 H CA 0.844 56.556 56.048 -0.560 0.000 1.221 241 H CB 1.129 30.448 29.762 -0.739 0.000 1.446 241 H HN -0.498 7.334 8.280 -0.538 0.125 0.512 242 T N 3.086 117.268 114.554 -0.620 0.000 3.375 242 T HA 0.159 4.008 4.350 -0.835 0.000 0.363 242 T C -1.665 172.841 174.700 -0.323 0.000 1.837 242 T CA 0.215 61.889 62.100 -0.710 0.000 1.445 242 T CB -1.015 67.342 68.868 -0.852 0.000 1.089 242 T HN 0.074 7.909 8.240 -0.508 0.101 0.722 243 K N 0.000 120.279 120.400 -0.201 0.000 2.780 243 K HA 0.000 4.256 4.320 -0.107 0.000 0.191 243 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 243 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 243 K HN 0.000 8.140 8.250 -0.183 0.000 0.543