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 1gj7_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 4.154 4.170 -0.027 0.000 0.288 16 I C 0.000 176.084 176.117 -0.055 0.000 1.063 16 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 16 I CB 0.000 37.931 38.000 -0.116 0.000 1.214 17 I N 4.826 125.377 120.570 -0.031 0.000 2.331 17 I HA 0.331 4.637 4.170 -0.025 -0.152 0.292 17 I C 0.581 176.665 176.117 -0.056 0.000 0.998 17 I CA -2.421 58.865 61.300 -0.024 0.000 1.267 17 I CB -1.058 36.950 38.000 0.013 0.000 1.386 17 I HN 0.572 8.772 8.210 -0.017 0.000 0.476 18 G N 5.110 113.862 108.800 -0.079 0.000 2.553 18 G HA2 -0.373 3.529 3.960 -0.097 0.000 0.242 18 G HA3 -0.373 3.544 3.960 -0.072 0.000 0.242 18 G C -1.034 173.771 174.900 -0.159 0.000 1.277 18 G CA -0.224 44.817 45.100 -0.099 0.000 0.910 18 G HN 0.279 8.523 8.290 -0.076 0.000 0.576 19 G N 1.839 110.552 108.800 -0.145 0.000 2.681 19 G HA2 -0.423 3.455 3.960 -0.137 0.000 0.220 19 G HA3 -0.423 3.494 3.960 -0.198 -0.075 0.220 19 G C -1.441 173.316 174.900 -0.237 0.000 1.353 19 G CA -0.244 44.749 45.100 -0.178 0.000 0.872 19 G HN -0.075 8.148 8.290 -0.111 0.000 0.557 20 E N -2.303 117.745 120.200 -0.255 0.000 2.410 20 E HA 0.387 4.557 4.350 -0.300 0.000 0.269 20 E C -1.195 175.207 176.600 -0.329 0.000 0.937 20 E CA -2.260 53.986 56.400 -0.257 0.000 0.793 20 E CB 2.419 32.052 29.700 -0.111 0.000 1.314 20 E HN 0.062 8.288 8.360 -0.223 0.000 0.447 21 F N -0.327 119.582 119.950 -0.069 0.000 2.375 21 F HA 0.587 5.188 4.527 -0.108 -0.138 0.333 21 F C 0.708 176.452 175.800 -0.094 0.000 1.104 21 F CA 0.717 58.667 58.000 -0.084 0.000 1.149 21 F CB 1.786 40.752 39.000 -0.056 0.000 1.190 21 F HN 0.312 8.607 8.300 -0.009 0.000 0.533 22 T N 0.094 114.689 114.554 0.068 0.000 2.626 22 T HA 0.366 4.718 4.350 0.003 0.000 0.279 22 T C -2.189 172.491 174.700 -0.033 0.000 0.983 22 T CA -2.637 59.452 62.100 -0.019 0.000 1.059 22 T CB 1.964 70.775 68.868 -0.095 0.000 1.396 22 T HN 0.507 8.684 8.240 0.070 0.106 0.519 23 T N -2.798 111.719 114.554 -0.062 0.000 2.906 23 T HA 0.239 4.567 4.350 -0.037 0.000 0.295 23 T C 0.012 174.658 174.700 -0.090 0.000 1.075 23 T CA -1.641 60.428 62.100 -0.052 0.000 1.005 23 T CB 2.460 71.310 68.868 -0.030 0.000 1.136 23 T HN -0.549 7.646 8.240 -0.075 0.000 0.498 24 I N 2.374 122.908 120.570 -0.061 0.000 2.423 24 I HA -0.331 3.766 4.170 -0.122 0.000 0.254 24 I C 1.155 177.199 176.117 -0.123 0.000 1.151 24 I CA 1.232 62.487 61.300 -0.075 0.000 1.421 24 I CB 0.242 38.259 38.000 0.027 0.000 1.079 24 I HN 0.585 8.784 8.210 -0.020 0.000 0.431 25 E N -2.953 117.193 120.200 -0.090 0.000 2.209 25 E HA -0.275 4.158 4.350 -0.101 -0.144 0.196 25 E C 0.542 177.046 176.600 -0.159 0.000 0.993 25 E CA 2.549 58.888 56.400 -0.102 0.000 0.819 25 E CB -0.670 28.995 29.700 -0.058 0.000 0.745 25 E HN 0.483 8.772 8.360 -0.061 0.035 0.477 26 N N -2.908 115.693 118.700 -0.165 0.000 2.463 26 N HA -0.057 4.598 4.740 -0.141 0.000 0.181 26 N C -0.004 175.320 175.510 -0.310 0.000 1.078 26 N CA 1.317 54.260 53.050 -0.178 0.000 0.902 26 N CB 0.947 39.361 38.487 -0.123 0.000 0.970 26 N HN -0.471 7.680 8.380 -0.140 0.145 0.451 27 Q N -2.810 116.720 119.800 -0.451 0.000 3.007 27 Q HA 0.590 4.223 4.340 -1.179 0.000 0.321 27 Q C -1.894 173.545 176.000 -0.936 0.000 0.784 27 Q CA -2.220 53.110 55.803 -0.788 0.000 0.990 27 Q CB 1.052 29.547 28.738 -0.405 0.000 1.493 27 Q HN -0.010 7.851 8.270 -0.350 0.199 0.382 28 P HA 0.026 4.471 4.420 -0.234 -0.165 0.231 28 P C -0.125 177.050 177.300 -0.208 0.000 1.158 28 P CA 1.550 64.400 63.100 -0.417 0.000 0.763 28 P CB 0.020 31.562 31.700 -0.262 0.000 0.805 29 W N -4.393 116.985 121.300 0.129 0.000 3.278 29 W HA 0.389 5.252 4.660 0.090 -0.150 0.308 29 W C -1.281 175.326 176.519 0.147 0.000 1.253 29 W CA -3.432 53.981 57.345 0.113 0.000 1.759 29 W CB -0.996 28.515 29.460 0.086 0.000 1.093 29 W HN -0.706 6.412 8.180 -1.636 0.081 0.648 30 F N 3.886 123.849 119.950 0.022 0.000 2.427 30 F HA 0.385 5.197 4.527 0.228 -0.148 0.352 30 F C -2.049 173.846 175.800 0.159 0.000 1.100 30 F CA -0.636 57.437 58.000 0.122 0.000 1.191 30 F CB 2.044 41.045 39.000 0.002 0.000 1.128 30 F HN -0.183 7.945 8.300 -0.001 0.171 0.533 31 A N 6.789 129.239 122.820 -0.618 0.000 2.342 31 A HA 0.797 5.219 4.320 -0.072 -0.145 0.323 31 A C -2.492 174.756 177.584 -0.560 0.000 1.125 31 A CA -2.316 49.516 52.037 -0.341 0.000 0.785 31 A CB 3.306 22.224 19.000 -0.138 0.000 1.221 31 A HN 0.231 7.815 8.150 -0.789 0.093 0.463 32 A N 2.961 125.762 122.820 -0.032 0.000 2.271 32 A HA 0.537 4.980 4.320 0.205 0.000 0.317 32 A C -1.943 175.772 177.584 0.218 0.000 1.245 32 A CA -1.932 50.255 52.037 0.249 0.000 0.857 32 A CB 1.729 21.091 19.000 0.603 0.000 1.175 32 A HN 0.567 8.819 8.150 0.168 0.000 0.512 33 I N 3.838 124.363 120.570 -0.076 0.000 2.404 33 I HA 0.674 5.177 4.170 0.268 -0.173 0.293 33 I C -1.093 174.912 176.117 -0.187 0.000 0.992 33 I CA -1.157 60.149 61.300 0.009 0.000 1.149 33 I CB 1.740 39.741 38.000 0.001 0.000 1.315 33 I HN 0.405 8.457 8.210 -0.264 0.000 0.446 34 Y N 4.761 125.183 120.300 0.203 0.000 2.602 34 Y HA 0.710 5.442 4.550 0.116 -0.113 0.342 34 Y C -1.384 174.635 175.900 0.197 0.000 1.029 34 Y CA -2.111 56.105 58.100 0.194 0.000 1.080 34 Y CB 4.561 43.172 38.460 0.252 0.000 1.284 34 Y HN 0.930 9.558 8.280 0.579 0.000 0.485 35 R N -0.581 120.070 120.500 0.252 0.000 2.686 35 R HA 0.743 5.164 4.340 -0.129 -0.159 0.286 35 R C -1.314 174.995 176.300 0.015 0.000 0.969 35 R CA -1.957 54.131 56.100 -0.020 0.000 0.898 35 R CB 4.551 34.755 30.300 -0.161 0.000 1.183 35 R HN 0.910 9.349 8.270 0.281 0.000 0.456 36 R N 4.479 124.947 120.500 -0.054 0.000 2.349 36 R HA 0.357 4.707 4.340 0.016 0.000 0.299 36 R C -0.483 175.792 176.300 -0.043 0.000 1.027 36 R CA -0.498 55.590 56.100 -0.020 0.000 0.958 36 R CB 0.956 31.242 30.300 -0.023 0.000 1.047 36 R HN 0.563 8.750 8.270 -0.139 0.000 0.468 37 S N 1.107 116.812 115.700 0.008 0.000 3.212 37 S HA -0.392 4.086 4.470 0.014 0.000 0.431 37 S C -0.837 173.780 174.600 0.029 0.000 1.489 37 S CA 1.098 59.309 58.200 0.018 0.000 1.211 37 S CB 0.392 63.606 63.200 0.023 0.000 0.567 37 S HN 0.257 8.571 8.310 0.008 0.000 0.435 38 V N 2.621 122.563 119.914 0.048 0.000 2.638 38 V HA 0.343 4.689 4.120 0.081 -0.177 0.306 38 V C -0.912 175.276 176.094 0.156 0.000 1.052 38 V CA -0.780 61.572 62.300 0.087 0.000 0.885 38 V CB 2.577 34.426 31.823 0.044 0.000 0.999 38 V HN 0.063 8.280 8.190 0.044 0.000 0.424 39 T N 2.317 116.998 114.554 0.211 0.000 2.907 39 T HA 0.371 4.865 4.350 0.242 0.000 0.292 39 T C -0.948 173.972 174.700 0.366 0.000 1.043 39 T CA -2.140 60.110 62.100 0.250 0.000 1.003 39 T CB 3.297 72.251 68.868 0.143 0.000 1.084 39 T HN 0.669 9.022 8.240 0.188 0.000 0.483 40 Y N 3.771 124.197 120.300 0.209 0.000 2.336 40 Y HA -0.179 4.204 4.550 -0.278 0.000 0.331 40 Y C -1.236 174.714 175.900 0.083 0.000 1.211 40 Y CA 1.683 59.781 58.100 -0.003 0.000 1.346 40 Y CB 0.883 39.344 38.460 0.003 0.000 1.271 40 Y HN 0.274 8.810 8.280 0.427 0.000 0.538 41 V N 5.287 124.831 119.914 -0.617 0.000 3.097 41 V HA 0.032 4.071 4.120 -0.135 0.000 0.223 41 V C -1.063 174.655 176.094 -0.627 0.000 1.199 41 V CA 0.995 63.063 62.300 -0.386 0.000 1.260 41 V CB 2.883 34.598 31.823 -0.179 0.000 1.155 41 V HN 0.487 7.995 8.190 -1.136 0.000 0.509 42 c N -5.061 113.018 118.600 -0.868 0.000 3.332 42 c HA 0.187 4.518 4.570 -0.398 0.000 0.329 42 c C -1.840 172.010 174.090 -0.400 0.000 1.434 42 c CA -0.606 55.390 56.329 -0.555 0.000 1.314 42 c CB 4.044 46.294 42.510 -0.434 0.000 1.664 42 c HN -0.662 7.026 8.230 -0.904 0.000 0.457 43 G N -1.328 107.441 108.800 -0.052 0.000 2.511 43 G HA2 0.771 4.823 3.960 -0.066 0.000 0.316 43 G HA3 0.771 4.917 3.960 0.310 0.000 0.316 43 G C -2.327 172.513 174.900 -0.100 0.000 1.210 43 G CA -1.312 43.805 45.100 0.028 0.000 0.969 43 G HN 0.395 8.668 8.290 -0.028 0.000 0.492 44 G N -3.498 105.168 108.800 -0.223 0.000 2.548 44 G HA2 0.648 4.862 3.960 -0.001 0.000 0.301 44 G HA3 0.648 4.563 3.960 -0.074 0.000 0.301 44 G C -2.763 172.101 174.900 -0.060 0.000 1.349 44 G CA 0.210 45.260 45.100 -0.083 0.000 0.792 44 G HN -0.310 7.632 8.290 -0.579 0.000 0.481 45 S N -1.141 114.581 115.700 0.036 0.000 2.549 45 S HA 0.861 5.643 4.470 0.183 -0.203 0.280 45 S C -1.638 173.024 174.600 0.104 0.000 1.109 45 S CA -0.820 57.456 58.200 0.128 0.000 0.905 45 S CB 4.369 67.658 63.200 0.149 0.000 1.081 45 S HN 0.408 8.741 8.310 0.037 0.000 0.477 46 L N 4.208 125.521 121.223 0.150 0.000 2.278 46 L HA 0.280 4.790 4.340 0.061 -0.133 0.287 46 L C -0.900 176.035 176.870 0.108 0.000 1.072 46 L CA -0.322 54.582 54.840 0.106 0.000 0.819 46 L CB 0.817 42.945 42.059 0.114 0.000 1.176 46 L HN 0.429 8.808 8.230 0.247 0.000 0.435 47 M N 5.251 124.907 119.600 0.093 0.000 2.466 47 M HA 0.142 4.646 4.480 0.039 0.000 0.265 47 M C 0.234 176.578 176.300 0.074 0.000 1.122 47 M CA 2.140 57.480 55.300 0.067 0.000 1.157 47 M CB 1.341 33.975 32.600 0.056 0.000 1.352 47 M HN 0.492 8.847 8.290 0.109 0.000 0.464 48 S N -3.963 111.804 115.700 0.112 0.000 2.656 48 S HA 0.475 4.994 4.470 0.081 0.000 0.273 48 S C -1.842 172.809 174.600 0.084 0.000 1.168 48 S CA -1.514 56.752 58.200 0.110 0.000 0.817 48 S CB 1.181 64.475 63.200 0.156 0.000 1.146 48 S HN -0.798 7.593 8.310 0.136 0.000 0.475 49 P HA -0.171 4.242 4.420 -0.010 0.000 0.217 49 P C -0.123 177.113 177.300 -0.106 0.000 1.151 49 P CA 2.507 65.603 63.100 -0.006 0.000 0.849 49 P CB 0.094 31.803 31.700 0.015 0.000 0.787 50 c N -7.922 110.615 118.600 -0.104 0.000 3.038 50 c HA 0.291 4.636 4.570 -0.375 0.000 0.279 50 c C -1.185 172.580 174.090 -0.542 0.000 1.276 50 c CA -1.012 55.109 56.329 -0.347 0.000 1.697 50 c CB -0.784 41.487 42.510 -0.398 0.000 2.032 50 c HN -0.051 8.170 8.230 0.019 0.020 0.636 51 W N -1.487 119.740 121.300 -0.122 0.000 2.785 51 W HA 0.539 5.302 4.660 -0.128 -0.181 0.333 51 W C -1.679 174.778 176.519 -0.103 0.000 1.062 51 W CA -1.152 56.126 57.345 -0.112 0.000 1.233 51 W CB 3.285 32.695 29.460 -0.083 0.000 1.413 51 W HN -0.453 7.674 8.180 0.100 0.113 0.489 52 V N 2.450 122.448 119.914 0.141 0.000 2.604 52 V HA 0.846 5.208 4.120 0.068 -0.201 0.305 52 V C -1.881 174.275 176.094 0.102 0.000 1.043 52 V CA -1.563 60.775 62.300 0.064 0.000 0.888 52 V CB 3.642 35.445 31.823 -0.034 0.000 0.995 52 V HN 0.801 9.074 8.190 0.139 0.000 0.429 53 I N 6.267 126.888 120.570 0.085 0.000 2.493 53 I HA 0.893 5.297 4.170 0.103 -0.172 0.298 53 I C -2.084 174.073 176.117 0.066 0.000 0.998 53 I CA -2.581 58.772 61.300 0.088 0.000 1.137 53 I CB 2.810 40.861 38.000 0.087 0.000 1.310 53 I HN 0.619 8.874 8.210 0.074 0.000 0.445 54 S N 6.217 121.962 115.700 0.074 0.000 3.341 54 S HA 0.581 5.281 4.470 0.041 -0.206 0.326 54 S C -2.132 172.490 174.600 0.037 0.000 1.178 54 S CA -1.804 56.436 58.200 0.066 0.000 1.002 54 S CB 2.366 65.651 63.200 0.141 0.000 1.385 54 S HN 0.651 8.909 8.310 0.087 0.104 0.710 55 A N -1.073 121.743 122.820 -0.006 0.000 2.330 55 A HA 0.511 4.925 4.320 -0.073 -0.137 0.327 55 A C 0.712 178.239 177.584 -0.094 0.000 1.155 55 A CA -1.394 50.589 52.037 -0.089 0.000 0.803 55 A CB 1.736 20.631 19.000 -0.175 0.000 1.208 55 A HN 0.372 8.505 8.150 -0.028 0.000 0.477 56 T N 6.495 120.979 114.554 -0.117 0.000 2.759 56 T HA -0.412 3.982 4.350 0.074 0.000 0.269 56 T C 1.536 176.025 174.700 -0.353 0.000 1.042 56 T CA 4.720 66.709 62.100 -0.185 0.000 1.140 56 T CB -0.177 68.466 68.868 -0.376 0.000 0.864 56 T HN 0.531 8.712 8.240 -0.124 -0.015 0.455 57 H N -0.606 118.179 119.070 -0.476 0.000 2.541 57 H HA -0.221 4.111 4.556 -0.372 0.000 0.289 57 H C 0.683 175.821 175.328 -0.315 0.000 1.054 57 H CA 2.480 58.317 56.048 -0.353 0.000 1.250 57 H CB -1.107 28.502 29.762 -0.254 0.000 1.369 57 H HN -0.037 8.438 8.280 -0.262 -0.352 0.578 58 c N -1.728 116.405 118.600 -0.779 0.000 2.464 58 c HA -0.138 3.983 4.570 -0.748 0.000 0.278 58 c C -0.177 173.309 174.090 -1.007 0.000 1.375 58 c CA 1.659 57.385 56.329 -1.006 0.000 1.761 58 c CB -1.305 40.370 42.510 -1.392 0.000 1.944 58 c HN -0.701 6.930 8.230 -0.719 0.167 0.509 59 F N -1.951 117.872 119.950 -0.212 0.000 2.509 59 F HA 0.415 4.907 4.527 -0.058 0.000 0.334 59 F C -1.025 174.749 175.800 -0.045 0.000 1.060 59 F CA -2.725 55.192 58.000 -0.139 0.000 0.997 59 F CB 0.800 39.646 39.000 -0.256 0.000 1.271 59 F HN -0.488 7.364 8.300 -0.493 0.151 0.488 60 P HA 0.334 4.912 4.420 0.262 0.000 0.439 60 P C -1.407 176.010 177.300 0.194 0.000 1.315 60 P CA -0.231 62.994 63.100 0.208 0.000 1.657 60 P CB 0.416 32.190 31.700 0.124 0.000 2.142 61 K N 0.973 121.525 120.400 0.254 0.000 2.177 61 K HA 0.246 4.637 4.320 0.119 0.000 0.238 61 K C 1.000 177.747 176.600 0.245 0.000 1.015 61 K CA -1.255 55.132 56.287 0.167 0.000 0.922 61 K CB 0.735 33.288 32.500 0.089 0.000 1.127 61 K HN -0.330 8.111 8.250 0.318 0.000 0.469 62 E N -1.844 118.414 120.200 0.097 0.000 3.428 62 E HA -0.372 4.006 4.350 0.047 0.000 0.253 62 E C 1.768 178.387 176.600 0.031 0.000 0.732 62 E CA 2.672 59.103 56.400 0.052 0.000 0.830 62 E CB -0.413 29.301 29.700 0.024 0.000 1.437 62 E HN 0.880 9.289 8.360 0.082 0.000 0.448 63 D N -2.212 118.189 120.400 0.002 0.000 2.349 63 D HA 0.118 4.712 4.640 -0.077 0.000 0.214 63 D C -1.391 174.781 176.300 -0.213 0.000 1.063 63 D CA 0.035 53.954 54.000 -0.135 0.000 0.847 63 D CB 0.494 41.146 40.800 -0.247 0.000 0.933 63 D HN -0.046 8.248 8.370 0.051 0.107 0.513 64 Y N -2.087 118.253 120.300 0.067 0.000 2.457 64 Y HA 0.485 5.274 4.550 0.134 -0.160 0.333 64 Y C -0.707 175.244 175.900 0.086 0.000 1.119 64 Y CA -0.536 57.626 58.100 0.104 0.000 1.143 64 Y CB 3.013 41.547 38.460 0.124 0.000 1.230 64 Y HN -0.675 7.593 8.280 0.236 0.154 0.469 65 I N -0.974 119.777 120.570 0.301 0.000 2.545 65 I HA 0.412 4.779 4.170 0.096 -0.140 0.292 65 I C -1.475 174.797 176.117 0.258 0.000 1.040 65 I CA -1.350 60.057 61.300 0.178 0.000 1.068 65 I CB 3.749 41.825 38.000 0.127 0.000 1.251 65 I HN 0.657 9.103 8.210 0.394 0.000 0.424 66 V N 5.199 125.191 119.914 0.130 0.000 2.495 66 V HA 0.581 5.069 4.120 0.324 -0.173 0.298 66 V C -1.555 174.629 176.094 0.151 0.000 1.031 66 V CA -1.554 60.873 62.300 0.211 0.000 0.871 66 V CB 2.669 34.578 31.823 0.143 0.000 0.988 66 V HN 0.407 8.620 8.190 0.038 0.000 0.432 67 Y N 4.796 125.306 120.300 0.351 0.000 2.446 67 Y HA 0.815 5.773 4.550 0.304 -0.225 0.345 67 Y C -0.999 175.079 175.900 0.296 0.000 0.984 67 Y CA -1.990 56.301 58.100 0.317 0.000 1.058 67 Y CB 4.170 42.802 38.460 0.287 0.000 1.220 67 Y HN 0.695 9.303 8.280 0.547 0.000 0.455 68 L N -0.696 120.798 121.223 0.451 0.000 2.341 68 L HA 0.491 4.996 4.340 0.275 0.000 0.267 68 L C 0.449 177.498 176.870 0.298 0.000 1.009 68 L CA -1.561 53.476 54.840 0.328 0.000 0.819 68 L CB 3.636 45.883 42.059 0.314 0.000 1.323 68 L HN 0.443 8.952 8.230 0.465 0.000 0.425 69 G N -0.842 108.098 108.800 0.233 0.000 2.198 69 G HA2 -0.477 3.713 3.960 0.134 0.000 0.257 69 G HA3 -0.477 3.577 3.960 0.157 0.000 0.257 69 G C -1.530 173.484 174.900 0.190 0.000 1.042 69 G CA 0.328 45.533 45.100 0.176 0.000 0.791 69 G HN 0.603 9.024 8.290 0.218 0.000 0.502 70 R N -1.831 118.825 120.500 0.260 0.000 2.295 70 R HA 0.036 4.485 4.340 0.182 0.000 0.324 70 R C -1.679 174.804 176.300 0.305 0.000 0.968 70 R CA -0.601 55.660 56.100 0.269 0.000 0.837 70 R CB 1.240 31.744 30.300 0.340 0.000 1.133 70 R HN -0.226 8.230 8.270 0.311 0.000 0.450 71 S N 3.344 119.171 115.700 0.212 0.000 2.503 71 S HA 0.025 4.577 4.470 0.138 0.000 0.215 71 S C -0.541 174.239 174.600 0.301 0.000 1.003 71 S CA 1.493 59.801 58.200 0.179 0.000 0.910 71 S CB 1.506 64.750 63.200 0.074 0.000 0.790 71 S HN 0.761 9.161 8.310 0.151 0.000 0.514 72 R N -1.126 119.534 120.500 0.266 0.000 2.854 72 R HA 0.596 5.330 4.340 0.342 -0.189 0.271 72 R C -0.711 175.541 176.300 -0.080 0.000 0.996 72 R CA -1.257 54.951 56.100 0.180 0.000 0.961 72 R CB 2.884 33.205 30.300 0.036 0.000 1.182 72 R HN -1.065 7.320 8.270 0.191 0.000 0.479 73 L N -0.114 120.888 121.223 -0.367 0.000 2.049 73 L HA -0.097 3.556 4.340 -1.146 0.000 0.203 73 L C 0.978 177.714 176.870 -0.223 0.000 1.074 73 L CA 2.063 56.498 54.840 -0.676 0.000 0.749 73 L CB 1.130 42.773 42.059 -0.694 0.000 0.907 73 L HN 0.518 8.543 8.230 -0.157 0.111 0.439 74 N N -3.728 114.880 118.700 -0.153 0.000 2.177 74 N HA 0.122 4.778 4.740 -0.140 0.000 0.218 74 N C -0.147 175.286 175.510 -0.129 0.000 1.182 74 N CA -0.017 52.962 53.050 -0.118 0.000 0.882 74 N CB 1.463 39.912 38.487 -0.064 0.000 1.052 74 N HN -0.054 8.525 8.380 -0.148 -0.288 0.519 75 S N 0.506 116.133 115.700 -0.122 0.000 2.648 75 S HA 0.242 4.652 4.470 -0.100 0.000 0.305 75 S C -1.539 172.993 174.600 -0.114 0.000 1.094 75 S CA -0.816 57.325 58.200 -0.099 0.000 0.983 75 S CB 2.442 65.603 63.200 -0.065 0.000 1.101 75 S HN -0.194 8.044 8.310 -0.120 0.000 0.514 76 N N 0.465 119.108 118.700 -0.095 0.000 2.493 76 N HA 0.133 4.912 4.740 -0.132 -0.118 0.275 76 N C -0.685 174.802 175.510 -0.037 0.000 1.186 76 N CA 0.236 53.234 53.050 -0.086 0.000 0.978 76 N CB 1.148 39.595 38.487 -0.067 0.000 1.184 76 N HN 0.115 8.448 8.380 -0.078 0.000 0.487 77 T N 1.773 116.319 114.554 -0.012 0.000 2.841 77 T HA 0.209 4.566 4.350 0.011 0.000 0.283 77 T C -1.156 173.558 174.700 0.024 0.000 1.000 77 T CA -0.565 61.546 62.100 0.018 0.000 0.977 77 T CB 1.954 70.853 68.868 0.052 0.000 0.979 77 T HN 0.251 8.845 8.240 -0.017 -0.365 0.446 78 Q N 5.525 125.337 119.800 0.019 0.000 2.314 78 Q HA -0.094 4.257 4.340 0.018 0.000 0.258 78 Q C 0.832 176.852 176.000 0.034 0.000 0.954 78 Q CA 1.079 56.894 55.803 0.021 0.000 0.890 78 Q CB 0.292 29.037 28.738 0.012 0.000 1.210 78 Q HN 0.333 8.612 8.270 0.015 0.000 0.410 79 G N 4.464 113.287 108.800 0.038 0.000 2.213 79 G HA2 -0.283 3.702 3.960 0.041 0.000 0.226 79 G HA3 -0.283 3.706 3.960 0.049 0.000 0.226 79 G C -0.735 174.210 174.900 0.075 0.000 0.992 79 G CA -0.506 44.624 45.100 0.049 0.000 0.632 79 G HN 0.373 8.683 8.290 0.032 0.000 0.511 80 E N 0.525 120.779 120.200 0.090 0.000 2.422 80 E HA -0.061 4.533 4.350 0.170 -0.143 0.260 80 E C -0.586 176.091 176.600 0.128 0.000 1.108 80 E CA 0.205 56.694 56.400 0.149 0.000 0.943 80 E CB 0.698 30.506 29.700 0.180 0.000 0.961 80 E HN -0.684 7.641 8.360 0.073 0.078 0.443 81 M N 0.948 120.642 119.600 0.156 0.000 2.393 81 M HA 0.275 4.678 4.480 -0.130 0.000 0.299 81 M C -1.753 174.421 176.300 -0.209 0.000 1.103 81 M CA -0.683 54.578 55.300 -0.065 0.000 0.910 81 M CB 4.818 37.412 32.600 -0.010 0.000 1.659 81 M HN 0.255 8.697 8.290 0.254 0.000 0.445 82 K N 4.403 124.462 120.400 -0.569 0.000 2.182 82 K HA 0.591 4.465 4.320 -0.978 -0.141 0.262 82 K C -1.520 174.518 176.600 -0.935 0.000 0.957 82 K CA -0.886 54.924 56.287 -0.794 0.000 0.842 82 K CB 2.170 34.302 32.500 -0.613 0.000 1.099 82 K HN 0.217 8.142 8.250 -0.541 0.000 0.438 83 F N 2.849 122.616 119.950 -0.306 0.000 2.629 83 F HA 0.343 4.872 4.527 -0.148 -0.091 0.316 83 F C -1.058 174.651 175.800 -0.151 0.000 1.081 83 F CA -1.176 56.719 58.000 -0.176 0.000 0.954 83 F CB 4.645 43.566 39.000 -0.132 0.000 1.337 83 F HN 0.801 8.921 8.300 -0.300 0.000 0.474 84 E N -1.360 118.901 120.200 0.100 0.000 2.232 84 E HA 0.418 4.787 4.350 0.032 0.000 0.264 84 E C -0.941 175.674 176.600 0.025 0.000 0.973 84 E CA -1.608 54.813 56.400 0.036 0.000 0.849 84 E CB 3.276 32.979 29.700 0.004 0.000 1.198 84 E HN 0.761 9.105 8.360 0.157 0.111 0.407 85 V N 1.471 121.387 119.914 0.003 0.000 2.348 85 V HA 0.074 4.270 4.120 -0.107 -0.140 0.270 85 V C -0.814 175.235 176.094 -0.077 0.000 1.037 85 V CA 0.034 62.297 62.300 -0.062 0.000 0.872 85 V CB -0.549 31.244 31.823 -0.050 0.000 1.002 85 V HN 0.667 8.874 8.190 0.029 0.000 0.464 86 E N 7.921 128.044 120.200 -0.129 0.000 2.076 86 E HA -0.255 4.048 4.350 -0.078 0.000 0.190 86 E C -1.114 175.414 176.600 -0.120 0.000 0.979 86 E CA 2.367 58.694 56.400 -0.122 0.000 0.807 86 E CB 1.366 30.966 29.700 -0.167 0.000 0.761 86 E HN 0.695 8.849 8.360 -0.174 0.101 0.454 87 N N -3.632 114.967 118.700 -0.169 0.000 2.235 87 N HA 0.191 4.890 4.740 -0.068 0.000 0.293 87 N C -2.373 173.061 175.510 -0.126 0.000 1.083 87 N CA -0.656 52.330 53.050 -0.107 0.000 0.801 87 N CB 3.371 41.830 38.487 -0.047 0.000 1.559 87 N HN -0.625 7.612 8.380 -0.238 0.000 0.472 88 L N 3.090 124.248 121.223 -0.108 0.000 2.372 88 L HA 0.595 4.920 4.340 -0.257 -0.138 0.273 88 L C -1.323 175.480 176.870 -0.112 0.000 0.989 88 L CA -0.545 54.176 54.840 -0.198 0.000 0.841 88 L CB 1.959 43.862 42.059 -0.261 0.000 1.225 88 L HN 0.365 8.554 8.230 -0.068 0.000 0.414 89 I N 8.199 128.720 120.570 -0.081 0.000 2.355 89 I HA 0.266 4.419 4.170 -0.027 0.000 0.288 89 I C -1.370 174.776 176.117 0.049 0.000 0.999 89 I CA -0.873 60.401 61.300 -0.043 0.000 1.163 89 I CB 1.240 39.139 38.000 -0.168 0.000 1.316 89 I HN 0.981 9.035 8.210 -0.083 0.106 0.454 90 L N 5.282 126.552 121.223 0.079 0.000 2.400 90 L HA 0.448 4.853 4.340 0.107 0.000 0.264 90 L C -0.725 176.292 176.870 0.245 0.000 1.061 90 L CA -1.738 53.173 54.840 0.118 0.000 0.799 90 L CB 1.879 43.971 42.059 0.055 0.000 1.240 90 L HN 0.500 8.762 8.230 0.053 0.000 0.461 91 H N 1.724 120.829 119.070 0.057 0.000 2.525 91 H HA 0.054 4.734 4.556 0.206 0.000 0.339 91 H C -1.002 174.391 175.328 0.108 0.000 1.109 91 H CA -0.174 55.863 56.048 -0.018 0.000 1.352 91 H CB 2.083 31.588 29.762 -0.428 0.000 1.461 91 H HN -0.214 8.141 8.280 0.125 0.000 0.533 92 K N 6.686 127.074 120.400 -0.020 0.000 2.248 92 K HA 0.045 4.452 4.320 0.146 0.000 0.281 92 K C -1.654 175.054 176.600 0.179 0.000 1.054 92 K CA -0.168 56.175 56.287 0.093 0.000 0.903 92 K CB -1.109 31.434 32.500 0.071 0.000 1.077 92 K HN 0.328 8.382 8.250 -0.327 0.000 0.474 93 D N -3.201 117.339 120.400 0.233 0.000 2.967 93 D HA -0.298 4.419 4.640 0.128 0.000 0.201 93 D C -2.021 174.404 176.300 0.208 0.000 0.953 93 D CA 0.636 54.763 54.000 0.212 0.000 0.980 93 D CB -2.420 38.529 40.800 0.248 0.000 1.039 93 D HN 0.371 8.864 8.370 0.205 0.000 0.456 94 Y N 0.735 121.125 120.300 0.150 0.000 2.442 94 Y HA -0.217 4.576 4.550 0.084 -0.193 0.330 94 Y C -0.759 175.195 175.900 0.090 0.000 1.129 94 Y CA 1.161 59.324 58.100 0.105 0.000 1.365 94 Y CB 0.551 39.072 38.460 0.102 0.000 1.233 94 Y HN -0.799 7.651 8.280 0.356 0.044 0.529 95 S N 7.134 122.326 115.700 -0.847 0.000 2.556 95 S HA 0.320 4.437 4.470 -0.587 0.000 0.271 95 S C -2.096 172.083 174.600 -0.702 0.000 1.135 95 S CA -0.579 57.239 58.200 -0.636 0.000 0.858 95 S CB 4.082 67.126 63.200 -0.260 0.000 1.114 95 S HN 0.064 7.928 8.310 -0.744 0.000 0.468 96 A N 1.474 123.984 122.820 -0.517 0.000 2.486 96 A HA 0.737 4.867 4.320 -0.677 -0.217 0.289 96 A C 0.767 178.129 177.584 -0.370 0.000 1.176 96 A CA -1.343 50.357 52.037 -0.562 0.000 0.757 96 A CB 1.488 20.154 19.000 -0.557 0.000 1.337 96 A HN 0.390 8.312 8.150 -0.380 0.000 0.423 97 L N -0.009 120.968 121.223 -0.410 0.000 2.403 97 L HA -0.466 3.665 4.340 -0.348 0.000 0.237 97 L C 0.390 176.512 176.870 -1.245 0.000 1.138 97 L CA 2.065 56.550 54.840 -0.592 0.000 0.841 97 L CB -0.170 41.555 42.059 -0.556 0.000 0.979 97 L HN 0.399 8.380 8.230 -0.415 0.000 0.435 98 A N -4.337 117.525 122.820 -1.597 0.000 2.351 98 A HA -0.033 1.958 4.320 -3.882 0.000 0.257 98 A C -1.763 174.981 177.584 -1.400 0.000 1.087 98 A CA -0.423 50.319 52.037 -2.158 0.000 0.798 98 A CB 1.496 19.584 19.000 -1.520 0.000 1.033 98 A HN -0.334 7.146 8.150 -1.117 0.000 0.488 99 H N 0.182 118.609 119.070 -1.071 0.000 2.529 99 H HA 0.735 5.194 4.556 -0.491 -0.198 0.348 99 H C -0.693 174.357 175.328 -0.464 0.000 1.079 99 H CA -1.255 54.496 56.048 -0.494 0.000 1.198 99 H CB 2.684 32.390 29.762 -0.093 0.000 1.521 99 H HN 0.207 7.769 8.280 -1.197 0.000 0.514 100 H N 2.424 121.414 119.070 -0.133 0.000 2.529 100 H HA 0.303 4.895 4.556 0.060 0.000 0.348 100 H C 0.044 175.379 175.328 0.010 0.000 1.152 100 H CA -0.961 55.065 56.048 -0.036 0.000 1.202 100 H CB 3.459 33.158 29.762 -0.104 0.000 1.562 100 H HN 0.807 8.837 8.280 -0.234 0.109 0.515 101 N N -0.994 117.782 118.700 0.128 0.000 2.705 101 N HA -0.360 4.262 4.740 -0.197 0.000 0.255 101 N C -1.481 173.947 175.510 -0.135 0.000 1.008 101 N CA 1.077 54.037 53.050 -0.151 0.000 0.742 101 N CB -0.756 37.589 38.487 -0.236 0.000 0.906 101 N HN 0.588 9.096 8.380 0.214 0.000 0.541 102 D N -1.151 119.211 120.400 -0.063 0.000 2.563 102 D HA 0.101 4.831 4.640 0.149 0.000 0.222 102 D C -1.946 174.235 176.300 -0.200 0.000 1.145 102 D CA -0.573 53.445 54.000 0.029 0.000 1.001 102 D CB -0.610 40.308 40.800 0.196 0.000 1.049 102 D HN 0.048 8.384 8.370 -0.056 0.000 0.515 103 I N 1.388 121.758 120.570 -0.333 0.000 2.802 103 I HA 0.835 5.076 4.170 -0.186 -0.183 0.298 103 I C -2.993 173.043 176.117 -0.135 0.000 1.176 103 I CA -2.187 58.924 61.300 -0.316 0.000 1.025 103 I CB 4.162 41.756 38.000 -0.676 0.000 1.243 103 I HN -0.550 7.416 8.210 -0.338 0.041 0.424 104 A N 5.253 128.110 122.820 0.061 0.000 2.606 104 A HA 0.912 5.542 4.320 0.311 -0.124 0.293 104 A C -2.521 175.164 177.584 0.169 0.000 1.082 104 A CA -1.333 50.806 52.037 0.168 0.000 0.685 104 A CB 3.967 23.016 19.000 0.082 0.000 1.284 104 A HN 0.606 8.713 8.150 0.055 0.076 0.408 105 L N -0.915 120.383 121.223 0.126 0.000 2.362 105 L HA 0.917 5.510 4.340 0.136 -0.171 0.271 105 L C -1.470 175.438 176.870 0.064 0.000 1.002 105 L CA -1.520 53.393 54.840 0.120 0.000 0.818 105 L CB 4.085 46.175 42.059 0.051 0.000 1.298 105 L HN 0.595 8.894 8.230 0.116 0.000 0.420 106 L N 0.990 122.261 121.223 0.081 0.000 2.406 106 L HA 0.666 5.098 4.340 -0.169 -0.193 0.272 106 L C -1.739 175.000 176.870 -0.218 0.000 0.980 106 L CA -0.704 54.061 54.840 -0.124 0.000 0.831 106 L CB 3.337 45.263 42.059 -0.222 0.000 1.253 106 L HN 0.855 9.190 8.230 0.176 0.000 0.406 107 K N 4.677 124.789 120.400 -0.481 0.000 2.211 107 K HA 0.808 4.559 4.320 -1.292 -0.205 0.275 107 K C -0.870 175.416 176.600 -0.523 0.000 1.024 107 K CA -1.465 54.229 56.287 -0.988 0.000 0.887 107 K CB 2.340 34.109 32.500 -1.218 0.000 1.084 107 K HN 0.764 8.694 8.250 -0.343 0.114 0.463 108 I N 1.166 121.439 120.570 -0.495 0.000 2.607 108 I HA 1.088 5.350 4.170 -0.195 -0.209 0.305 108 I C -1.129 174.877 176.117 -0.185 0.000 0.995 108 I CA -2.622 58.493 61.300 -0.307 0.000 1.148 108 I CB 3.031 40.741 38.000 -0.484 0.000 1.323 108 I HN 0.240 8.081 8.210 -0.616 0.000 0.461 109 R N 2.209 122.734 120.500 0.042 0.000 2.707 109 R HA 0.415 4.816 4.340 0.102 0.000 0.272 109 R C -0.556 175.878 176.300 0.223 0.000 1.011 109 R CA -1.866 54.297 56.100 0.106 0.000 0.893 109 R CB 4.354 34.647 30.300 -0.011 0.000 1.233 109 R HN 0.334 8.662 8.270 0.096 0.000 0.464 110 R N 0.367 120.893 120.500 0.042 0.000 2.241 110 R HA -0.343 4.021 4.340 0.041 0.000 0.315 110 R C -1.095 175.298 176.300 0.154 0.000 0.981 110 R CA 1.503 57.645 56.100 0.070 0.000 1.025 110 R CB -0.456 29.880 30.300 0.061 0.000 0.771 110 R HN 0.293 8.585 8.270 0.037 0.000 0.428 111 c N -0.842 117.822 118.600 0.108 0.000 2.576 111 c HA 0.096 4.685 4.570 0.032 0.000 0.394 111 c C 0.510 174.696 174.090 0.160 0.000 1.876 111 c CA -1.517 54.843 56.329 0.052 0.000 1.858 111 c CB 1.242 43.711 42.510 -0.068 0.000 1.943 111 c HN 0.129 8.398 8.230 0.065 0.000 0.479 112 A N 0.155 122.956 122.820 -0.031 0.000 2.466 112 A HA -0.108 4.447 4.320 0.392 0.000 0.238 112 A C -0.833 176.819 177.584 0.114 0.000 1.074 112 A CA 0.780 52.879 52.037 0.105 0.000 0.774 112 A CB 0.692 19.664 19.000 -0.046 0.000 1.015 112 A HN 0.236 8.251 8.150 -0.224 0.000 0.498 113 Q N 0.232 120.117 119.800 0.142 0.000 2.365 113 Q HA 0.395 4.782 4.340 0.079 0.000 0.269 113 Q C -2.577 173.477 176.000 0.091 0.000 1.061 113 Q CA -3.115 52.746 55.803 0.098 0.000 0.816 113 Q CB 1.389 30.180 28.738 0.089 0.000 1.325 113 Q HN 0.049 8.433 8.270 0.190 0.000 0.446 114 P HA 0.175 4.802 4.420 0.084 -0.156 0.280 114 P C -1.324 176.015 177.300 0.065 0.000 1.244 114 P CA -0.691 62.453 63.100 0.074 0.000 0.784 114 P CB 0.996 32.736 31.700 0.066 0.000 0.913 115 S N 4.143 119.882 115.700 0.064 0.000 2.790 115 S HA 0.394 4.891 4.470 0.045 0.000 0.292 115 S C 0.229 174.854 174.600 0.042 0.000 1.197 115 S CA -1.402 56.828 58.200 0.051 0.000 0.851 115 S CB 1.756 64.989 63.200 0.055 0.000 1.217 115 S HN 0.098 8.450 8.310 0.070 0.000 0.526 116 R N -3.183 117.335 120.500 0.031 0.000 2.307 116 R HA 0.016 4.367 4.340 0.018 0.000 0.199 116 R C 0.240 176.542 176.300 0.003 0.000 1.000 116 R CA 1.806 57.916 56.100 0.016 0.000 1.023 116 R CB -0.287 30.019 30.300 0.011 0.000 0.908 116 R HN 0.469 8.757 8.270 0.031 0.000 0.473 117 T N -4.794 109.771 114.554 0.018 0.000 3.040 117 T HA 0.204 4.540 4.350 -0.023 0.000 0.266 117 T C -0.931 173.787 174.700 0.031 0.000 1.005 117 T CA 0.032 62.139 62.100 0.012 0.000 0.906 117 T CB 1.423 70.312 68.868 0.036 0.000 1.082 117 T HN -0.445 7.758 8.240 0.034 0.057 0.531 118 I N 2.015 122.617 120.570 0.053 0.000 2.468 118 I HA 0.522 4.946 4.170 0.087 -0.203 0.284 118 I C -2.541 173.634 176.117 0.097 0.000 1.038 118 I CA -0.868 60.484 61.300 0.086 0.000 1.083 118 I CB 2.056 40.125 38.000 0.115 0.000 1.223 118 I HN -0.663 7.458 8.210 0.051 0.119 0.443 119 Q N 7.726 127.606 119.800 0.133 0.000 2.501 119 Q HA 0.428 4.864 4.340 0.161 0.000 0.288 119 Q C -2.322 173.863 176.000 0.307 0.000 1.051 119 Q CA -1.912 54.016 55.803 0.207 0.000 0.788 119 Q CB 4.795 33.684 28.738 0.252 0.000 1.469 119 Q HN 0.460 8.696 8.270 0.130 0.112 0.416 120 T N -0.758 113.953 114.554 0.262 0.000 2.902 120 T HA 0.436 5.055 4.350 0.237 -0.127 0.280 120 T C -0.784 174.033 174.700 0.195 0.000 0.992 120 T CA -2.133 60.097 62.100 0.216 0.000 1.015 120 T CB 1.427 70.362 68.868 0.111 0.000 1.044 120 T HN 0.050 8.415 8.240 0.209 0.000 0.520 121 I N -0.233 120.339 120.570 0.003 0.000 2.648 121 I HA 0.307 4.134 4.170 -0.571 0.000 0.304 121 I C -1.466 174.517 176.117 -0.224 0.000 1.009 121 I CA -2.158 58.904 61.300 -0.397 0.000 1.114 121 I CB 3.703 41.249 38.000 -0.756 0.000 1.293 121 I HN 0.075 8.308 8.210 0.039 0.000 0.449 122 C N 6.438 125.588 119.300 -0.250 0.000 2.459 122 C HA 0.231 4.638 4.460 -0.089 0.000 0.374 122 C C -0.904 174.016 174.990 -0.116 0.000 1.241 122 C CA -0.099 58.837 59.018 -0.135 0.000 2.352 122 C CB 0.622 28.293 27.740 -0.114 0.000 2.490 122 C HN -0.093 7.922 8.230 -0.358 0.000 0.583 123 L N 1.811 122.993 121.223 -0.068 0.000 2.343 123 L HA 0.315 4.627 4.340 -0.047 0.000 0.275 123 L C -0.610 176.239 176.870 -0.036 0.000 1.056 123 L CA -2.384 52.430 54.840 -0.043 0.000 0.804 123 L CB 0.085 42.130 42.059 -0.024 0.000 1.203 123 L HN 0.246 8.443 8.230 -0.055 0.000 0.440 124 P HA 0.059 4.468 4.420 -0.018 0.000 0.275 124 P C -1.118 176.176 177.300 -0.009 0.000 1.266 124 P CA -0.824 62.269 63.100 -0.012 0.000 0.793 124 P CB 0.838 32.541 31.700 0.005 0.000 1.074 125 S N -1.529 114.170 115.700 -0.001 0.000 2.672 125 S HA 0.102 4.568 4.470 -0.006 0.000 0.276 125 S C 0.512 175.111 174.600 -0.003 0.000 1.207 125 S CA -0.610 57.591 58.200 0.002 0.000 1.002 125 S CB 1.372 64.581 63.200 0.014 0.000 0.998 125 S HN 0.196 8.510 8.310 0.006 0.000 0.542 126 M N 1.614 121.210 119.600 -0.007 0.000 2.301 126 M HA -0.465 3.881 4.480 -0.224 0.000 0.404 126 M C -0.451 175.886 176.300 0.063 0.000 1.497 126 M CA 1.500 56.778 55.300 -0.036 0.000 0.867 126 M CB -1.391 31.278 32.600 0.115 0.000 2.037 126 M HN 0.265 8.557 8.290 0.004 0.000 0.496 127 Y N -2.938 117.315 120.300 -0.078 0.000 3.414 127 Y HA -0.502 3.998 4.550 -0.083 0.000 0.214 127 Y C -0.979 174.942 175.900 0.035 0.000 1.153 127 Y CA 1.179 59.212 58.100 -0.111 0.000 1.363 127 Y CB -2.967 35.321 38.460 -0.285 0.000 1.370 127 Y HN 0.240 7.973 8.280 -0.786 0.076 0.605 128 N N 0.139 118.915 118.700 0.127 0.000 2.424 128 N HA 0.078 4.889 4.740 0.119 0.000 0.271 128 N C -1.555 174.015 175.510 0.099 0.000 0.985 128 N CA -0.714 52.399 53.050 0.106 0.000 0.921 128 N CB 1.448 39.973 38.487 0.063 0.000 1.149 128 N HN -0.485 7.903 8.380 0.068 0.033 0.492 129 D N 6.054 126.518 120.400 0.106 0.000 2.490 129 D HA 0.314 4.993 4.640 0.064 0.000 0.232 129 D C -2.255 174.076 176.300 0.053 0.000 1.053 129 D CA -2.038 52.014 54.000 0.085 0.000 0.914 129 D CB 2.362 43.235 40.800 0.123 0.000 1.431 129 D HN -0.057 8.381 8.370 0.113 0.000 0.483 130 P HA -0.014 4.402 4.420 -0.008 0.000 0.272 130 P C -0.805 176.500 177.300 0.009 0.000 1.240 130 P CA 0.075 63.174 63.100 -0.002 0.000 0.791 130 P CB 0.726 32.410 31.700 -0.028 0.000 0.978 131 Q N -1.384 118.395 119.800 -0.036 0.000 2.312 131 Q HA 0.178 4.546 4.340 0.047 0.000 0.236 131 Q C 0.819 176.761 176.000 -0.096 0.000 0.965 131 Q CA -0.980 54.787 55.803 -0.061 0.000 0.894 131 Q CB 1.229 29.854 28.738 -0.188 0.000 1.225 131 Q HN 0.374 8.608 8.270 -0.060 0.000 0.478 132 F N -1.002 118.940 119.950 -0.013 0.000 2.545 132 F HA -0.483 4.015 4.527 -0.050 0.000 0.348 132 F C 0.420 176.198 175.800 -0.037 0.000 1.163 132 F CA 0.449 58.428 58.000 -0.035 0.000 1.331 132 F CB 0.166 39.145 39.000 -0.035 0.000 1.138 132 F HN -0.020 8.434 8.300 0.257 0.000 0.602 133 G N 2.323 111.104 108.800 -0.031 0.000 2.349 133 G HA2 -0.375 3.570 3.960 -0.024 0.000 0.213 133 G HA3 -0.375 3.438 3.960 -0.244 0.000 0.213 133 G C -0.727 174.111 174.900 -0.103 0.000 1.044 133 G CA -0.009 45.024 45.100 -0.112 0.000 0.633 133 G HN 0.706 8.936 8.290 0.084 0.110 0.506 134 T N 5.301 119.787 114.554 -0.113 0.000 2.923 134 T HA -0.306 3.989 4.350 -0.093 0.000 0.304 134 T C -0.781 173.871 174.700 -0.080 0.000 1.044 134 T CA 2.332 64.378 62.100 -0.090 0.000 1.141 134 T CB 0.378 69.198 68.868 -0.081 0.000 1.023 134 T HN -0.456 7.619 8.240 -0.135 0.084 0.533 135 S N 4.803 120.458 115.700 -0.075 0.000 2.499 135 S HA 0.685 5.293 4.470 -0.084 -0.189 0.279 135 S C -0.275 174.281 174.600 -0.073 0.000 1.219 135 S CA -0.280 57.875 58.200 -0.075 0.000 1.062 135 S CB 1.015 64.177 63.200 -0.064 0.000 0.978 135 S HN 0.049 8.317 8.310 -0.070 0.000 0.489 136 c N 3.813 122.360 118.600 -0.087 0.000 2.913 136 c HA 0.539 5.140 4.570 -0.064 -0.069 0.322 136 c C -1.501 172.544 174.090 -0.075 0.000 1.292 136 c CA -1.549 54.729 56.329 -0.086 0.000 1.649 136 c CB 4.504 46.937 42.510 -0.129 0.000 2.139 136 c HN 0.985 9.156 8.230 -0.099 0.000 0.475 137 E N -0.870 119.302 120.200 -0.047 0.000 2.244 137 E HA 1.053 5.530 4.350 -0.047 -0.156 0.266 137 E C -1.154 175.436 176.600 -0.017 0.000 0.914 137 E CA -2.387 53.995 56.400 -0.029 0.000 0.794 137 E CB 2.974 32.676 29.700 0.003 0.000 1.210 137 E HN 0.620 8.960 8.360 -0.034 0.000 0.414 138 I N -5.685 114.875 120.570 -0.018 0.000 2.730 138 I HA 1.047 5.454 4.170 0.053 -0.205 0.298 138 I C -1.554 174.542 176.117 -0.036 0.000 1.089 138 I CA -2.301 59.009 61.300 0.017 0.000 1.041 138 I CB 3.708 41.742 38.000 0.056 0.000 1.235 138 I HN 0.383 8.572 8.210 -0.036 0.000 0.423 139 T N 2.359 116.881 114.554 -0.053 0.000 2.903 139 T HA 0.744 5.093 4.350 -0.252 -0.151 0.299 139 T C -1.327 173.155 174.700 -0.364 0.000 1.093 139 T CA -2.001 59.950 62.100 -0.248 0.000 1.002 139 T CB 2.373 71.063 68.868 -0.297 0.000 1.127 139 T HN -0.198 8.060 8.240 0.030 0.000 0.488 140 G N 3.110 111.564 108.800 -0.577 0.000 2.313 140 G HA2 0.257 3.705 3.960 -0.852 0.000 0.296 140 G HA3 0.257 4.258 3.960 -0.157 -0.136 0.296 140 G C -2.396 172.186 174.900 -0.530 0.000 1.356 140 G CA 0.640 45.429 45.100 -0.517 0.000 0.833 140 G HN 0.128 8.064 8.290 -0.590 0.000 0.552 141 F N 0.040 119.865 119.950 -0.208 0.000 2.647 141 F HA 0.352 4.749 4.527 -0.217 0.000 0.300 141 F C 0.702 176.265 175.800 -0.395 0.000 1.106 141 F CA -1.315 56.496 58.000 -0.314 0.000 1.313 141 F CB 0.681 39.326 39.000 -0.591 0.000 1.007 141 F HN 0.493 8.821 8.300 0.048 0.000 0.536 142 G N 0.107 108.811 108.800 -0.159 0.000 2.651 142 G HA2 0.046 3.614 3.960 -0.677 0.000 0.260 142 G HA3 0.046 4.065 3.960 -0.115 -0.128 0.260 142 G C -1.038 173.859 174.900 -0.004 0.000 1.216 142 G CA -0.507 44.455 45.100 -0.230 0.000 0.913 142 G HN -0.429 7.973 8.290 -0.102 -0.173 0.535 143 K N -0.794 119.699 120.400 0.155 0.000 2.518 143 K HA -0.316 4.167 4.320 0.271 0.000 0.276 143 K C -0.494 176.164 176.600 0.098 0.000 0.974 143 K CA 1.797 58.207 56.287 0.205 0.000 0.986 143 K CB 0.279 32.907 32.500 0.213 0.000 0.901 143 K HN -0.110 8.250 8.250 0.183 0.000 0.497 144 E N -1.143 119.110 120.200 0.089 0.000 2.452 144 E HA 0.172 4.802 4.350 0.011 -0.273 0.197 144 E C -0.404 176.221 176.600 0.041 0.000 1.022 144 E CA 0.774 57.199 56.400 0.041 0.000 0.890 144 E CB 1.357 31.084 29.700 0.046 0.000 0.918 144 E HN -0.137 8.415 8.360 0.112 -0.124 0.496 145 A N -1.837 121.020 122.820 0.061 0.000 2.547 145 A HA 0.362 4.711 4.320 0.049 0.000 0.297 145 A C 0.019 177.648 177.584 0.074 0.000 1.056 145 A CA -0.650 51.422 52.037 0.058 0.000 0.688 145 A CB 1.796 20.828 19.000 0.054 0.000 1.282 145 A HN -0.745 7.488 8.150 0.078 -0.036 0.400 146 S N 1.639 117.381 115.700 0.071 0.000 2.442 146 S HA -0.226 4.300 4.470 0.093 0.000 0.236 146 S C 1.336 175.989 174.600 0.087 0.000 1.007 146 S CA 2.709 60.958 58.200 0.081 0.000 0.965 146 S CB -0.213 63.029 63.200 0.069 0.000 0.773 146 S HN 0.645 8.992 8.310 0.061 0.000 0.504 147 T N -4.531 110.073 114.554 0.083 0.000 3.100 147 T HA -0.115 4.292 4.350 0.095 0.000 0.253 147 T C 0.177 174.957 174.700 0.133 0.000 1.118 147 T CA -0.198 61.960 62.100 0.096 0.000 1.058 147 T CB -0.273 68.643 68.868 0.080 0.000 0.953 147 T HN -0.456 7.793 8.240 0.073 0.036 0.515 148 D N 3.158 123.622 120.400 0.108 0.000 2.368 148 D HA -0.064 4.628 4.640 0.087 0.000 0.240 148 D C -0.326 176.041 176.300 0.112 0.000 1.169 148 D CA 0.172 54.217 54.000 0.075 0.000 0.906 148 D CB 1.035 41.844 40.800 0.016 0.000 1.187 148 D HN -0.401 7.858 8.370 0.092 0.167 0.435 149 Y N -3.745 116.557 120.300 0.005 0.000 2.588 149 Y HA 0.194 4.724 4.550 -0.034 0.000 0.247 149 Y C -1.694 174.142 175.900 -0.107 0.000 1.157 149 Y CA -0.865 57.212 58.100 -0.038 0.000 1.215 149 Y CB 0.331 38.773 38.460 -0.030 0.000 1.245 149 Y HN 0.039 8.045 8.280 -0.457 0.000 0.534 150 L N -1.081 119.884 121.223 -0.431 0.000 2.309 150 L HA 0.220 4.340 4.340 -0.367 0.000 0.261 150 L C -0.836 175.957 176.870 -0.129 0.000 1.021 150 L CA -1.386 53.239 54.840 -0.358 0.000 0.823 150 L CB 2.889 44.737 42.059 -0.350 0.000 1.366 150 L HN -0.867 7.049 8.230 -0.417 0.064 0.423 151 Y N -0.553 119.727 120.300 -0.034 0.000 2.387 151 Y HA 0.367 4.936 4.550 0.030 0.000 0.330 151 Y C -1.558 174.346 175.900 0.007 0.000 1.133 151 Y CA -3.861 54.244 58.100 0.008 0.000 1.152 151 Y CB -0.015 38.451 38.460 0.009 0.000 1.215 151 Y HN 0.070 8.300 8.280 -0.084 0.000 0.466 152 P HA 0.007 4.511 4.420 0.141 0.000 0.270 152 P C -1.328 176.077 177.300 0.174 0.000 1.223 152 P CA -0.540 62.679 63.100 0.198 0.000 0.785 152 P CB 1.224 33.095 31.700 0.286 0.000 0.923 153 E N -2.029 118.233 120.200 0.104 0.000 2.340 153 E HA -0.050 4.295 4.350 -0.008 0.000 0.194 153 E C -0.114 176.576 176.600 0.150 0.000 0.996 153 E CA 1.316 57.744 56.400 0.048 0.000 0.869 153 E CB 0.597 30.284 29.700 -0.022 0.000 0.835 153 E HN 0.407 8.811 8.360 0.073 0.000 0.493 154 Q N -0.866 119.032 119.800 0.164 0.000 2.245 154 Q HA 0.245 4.823 4.340 0.190 -0.125 0.256 154 Q C -0.210 175.951 176.000 0.269 0.000 0.942 154 Q CA -1.211 54.694 55.803 0.170 0.000 0.896 154 Q CB 1.569 30.215 28.738 -0.154 0.000 1.272 154 Q HN -0.528 7.786 8.270 0.130 0.034 0.442 155 L N 6.346 127.598 121.223 0.048 0.000 2.456 155 L HA 0.010 3.775 4.340 -0.958 0.000 0.272 155 L C -1.175 175.579 176.870 -0.192 0.000 1.189 155 L CA 0.700 55.255 54.840 -0.475 0.000 0.846 155 L CB 1.015 42.712 42.059 -0.603 0.000 1.111 155 L HN 0.024 8.314 8.230 0.101 0.000 0.475 156 K N 3.563 123.765 120.400 -0.330 0.000 2.400 156 K HA 0.882 5.225 4.320 -0.216 -0.153 0.246 156 K C -1.649 174.771 176.600 -0.300 0.000 0.995 156 K CA -1.749 54.374 56.287 -0.274 0.000 0.840 156 K CB 4.038 36.349 32.500 -0.315 0.000 1.293 156 K HN 0.084 8.027 8.250 -0.511 0.000 0.445 157 M N -0.175 119.283 119.600 -0.238 0.000 2.569 157 M HA 0.925 5.485 4.480 -0.186 -0.192 0.279 157 M C -2.368 173.843 176.300 -0.148 0.000 1.253 157 M CA -0.603 54.587 55.300 -0.183 0.000 0.867 157 M CB 4.944 37.450 32.600 -0.158 0.000 1.727 157 M HN 0.578 8.722 8.290 -0.243 0.000 0.467 158 T N 0.989 115.478 114.554 -0.108 0.000 2.739 158 T HA 0.445 4.901 4.350 -0.096 -0.164 0.303 158 T C -2.264 172.394 174.700 -0.070 0.000 1.389 158 T CA -1.308 60.737 62.100 -0.091 0.000 1.001 158 T CB 2.827 71.642 68.868 -0.088 0.000 1.436 158 T HN 0.251 8.435 8.240 -0.094 0.000 0.500 159 V N 2.373 122.246 119.914 -0.069 0.000 2.604 159 V HA 0.816 5.081 4.120 -0.065 -0.184 0.305 159 V C -1.547 174.500 176.094 -0.079 0.000 1.043 159 V CA -1.147 61.112 62.300 -0.068 0.000 0.888 159 V CB 2.786 34.571 31.823 -0.062 0.000 0.995 159 V HN 0.310 8.456 8.190 -0.072 0.000 0.429 160 V N 5.835 125.695 119.914 -0.089 0.000 3.160 160 V HA 0.354 4.406 4.120 -0.113 0.000 0.310 160 V C -2.421 173.603 176.094 -0.116 0.000 1.181 160 V CA -2.483 59.753 62.300 -0.106 0.000 1.047 160 V CB 5.328 37.098 31.823 -0.089 0.000 1.068 160 V HN 0.913 9.049 8.190 -0.090 0.000 0.441 161 K N 1.535 121.860 120.400 -0.124 0.000 2.259 161 K HA 0.715 5.168 4.320 -0.098 -0.192 0.249 161 K C -0.844 175.700 176.600 -0.094 0.000 0.942 161 K CA -2.243 53.982 56.287 -0.103 0.000 0.816 161 K CB 3.362 35.807 32.500 -0.092 0.000 1.155 161 K HN 0.407 8.464 8.250 -0.142 0.107 0.428 162 L N 1.244 122.424 121.223 -0.072 0.000 2.397 162 L HA 0.223 4.647 4.340 -0.085 -0.136 0.271 162 L C 0.201 177.084 176.870 0.021 0.000 1.148 162 L CA 0.028 54.838 54.840 -0.049 0.000 0.825 162 L CB 0.392 42.434 42.059 -0.029 0.000 1.117 162 L HN 0.338 8.526 8.230 -0.070 0.000 0.456 163 I N -3.356 117.214 120.570 0.001 0.000 2.910 163 I HA 0.473 4.702 4.170 0.098 0.000 0.310 163 I C -1.266 174.806 176.117 -0.074 0.000 1.043 163 I CA -1.949 59.359 61.300 0.012 0.000 1.053 163 I CB 2.946 40.947 38.000 0.000 0.000 1.242 163 I HN 0.446 8.632 8.210 -0.039 0.000 0.452 164 S N -0.292 115.295 115.700 -0.188 0.000 2.614 164 S HA 0.006 4.364 4.470 -0.187 0.000 0.265 164 S C 0.978 175.415 174.600 -0.272 0.000 1.303 164 S CA -0.259 57.767 58.200 -0.290 0.000 1.000 164 S CB 1.378 64.225 63.200 -0.589 0.000 0.935 164 S HN 0.422 8.598 8.310 -0.224 0.000 0.551 165 H N 3.021 122.036 119.070 -0.091 0.000 2.395 165 H HA -0.174 4.372 4.556 -0.018 0.000 0.299 165 H C 2.354 177.626 175.328 -0.093 0.000 1.070 165 H CA 4.697 60.715 56.048 -0.049 0.000 1.356 165 H CB -0.152 29.600 29.762 -0.016 0.000 1.401 165 H HN 0.742 9.051 8.280 0.048 0.000 0.524 166 R N -0.820 119.661 120.500 -0.031 0.000 2.096 166 R HA -0.354 3.958 4.340 -0.047 0.000 0.240 166 R C 1.720 177.909 176.300 -0.185 0.000 1.139 166 R CA 3.175 59.219 56.100 -0.094 0.000 0.952 166 R CB -0.739 29.486 30.300 -0.125 0.000 0.854 166 R HN 0.351 8.599 8.270 -0.027 0.005 0.436 167 E N -1.836 118.208 120.200 -0.259 0.000 2.072 167 E HA -0.280 3.804 4.350 -0.443 0.000 0.191 167 E C 2.129 178.340 176.600 -0.647 0.000 0.985 167 E CA 2.653 58.796 56.400 -0.427 0.000 0.801 167 E CB -0.085 29.419 29.700 -0.327 0.000 0.750 167 E HN -0.680 7.528 8.360 -0.246 0.004 0.452 168 c N -0.954 117.452 118.600 -0.323 0.000 2.450 168 c HA -0.255 4.260 4.570 -0.092 0.000 0.279 168 c C 0.006 174.073 174.090 -0.038 0.000 1.335 168 c CA 1.629 57.882 56.329 -0.126 0.000 1.749 168 c CB -0.928 41.603 42.510 0.036 0.000 1.963 168 c HN -0.299 7.724 8.230 -0.224 0.072 0.501 169 Q N -0.202 119.572 119.800 -0.042 0.000 2.678 169 Q HA 0.160 4.795 4.340 0.126 -0.220 0.222 169 Q C 0.560 176.543 176.000 -0.029 0.000 1.281 169 Q CA -0.818 55.008 55.803 0.039 0.000 0.994 169 Q CB -1.675 27.104 28.738 0.069 0.000 1.452 169 Q HN 0.115 8.340 8.270 -0.074 0.000 0.570 170 H N 0.743 119.872 119.070 0.098 0.000 2.590 170 H HA -0.428 4.151 4.556 0.039 0.000 0.337 170 H C -0.703 174.680 175.328 0.091 0.000 0.901 170 H CA 1.880 57.978 56.048 0.084 0.000 1.152 170 H CB -1.161 28.640 29.762 0.064 0.000 1.429 170 H HN 0.358 8.844 8.280 0.343 0.000 0.391 171 Y N -1.904 118.163 120.300 -0.388 0.000 2.844 171 Y HA 0.433 4.849 4.550 -0.592 -0.221 0.130 171 Y C 0.561 176.215 175.900 -0.410 0.000 0.874 171 Y CA -0.872 56.909 58.100 -0.531 0.000 1.804 171 Y CB 1.684 39.854 38.460 -0.484 0.000 1.191 171 Y HN -0.507 7.780 8.280 0.013 0.000 0.336 172 Y N -4.634 115.788 120.300 0.204 0.000 2.500 172 Y HA 0.070 4.728 4.550 0.180 0.000 0.246 172 Y C 0.190 176.184 175.900 0.156 0.000 1.146 172 Y CA -0.721 57.495 58.100 0.193 0.000 1.230 172 Y CB 1.674 40.294 38.460 0.266 0.000 1.214 172 Y HN -0.102 8.283 8.280 0.174 0.000 0.526 173 G N 0.108 109.047 108.800 0.232 0.000 2.596 173 G HA2 -0.491 3.726 3.960 0.111 0.000 0.295 173 G HA3 -0.491 3.557 3.960 0.146 0.000 0.295 173 G C 0.592 175.594 174.900 0.170 0.000 1.240 173 G CA 1.181 46.376 45.100 0.159 0.000 0.985 173 G HN -0.616 7.779 8.290 0.175 0.000 0.555 174 S N 2.253 118.034 115.700 0.135 0.000 2.607 174 S HA -0.170 4.372 4.470 0.120 0.000 0.224 174 S C 0.244 174.934 174.600 0.151 0.000 0.969 174 S CA 1.409 59.682 58.200 0.122 0.000 0.927 174 S CB -0.678 62.569 63.200 0.078 0.000 0.772 174 S HN 0.273 8.652 8.310 0.114 0.000 0.533 175 E N -0.151 120.161 120.200 0.186 0.000 2.204 175 E HA -0.175 4.246 4.350 0.118 0.000 0.194 175 E C -0.685 176.080 176.600 0.273 0.000 0.989 175 E CA 1.788 58.290 56.400 0.171 0.000 0.824 175 E CB 0.442 30.221 29.700 0.131 0.000 0.756 175 E HN -0.661 7.739 8.360 0.209 0.085 0.477 176 V N -0.290 119.818 119.914 0.325 0.000 2.432 176 V HA -0.018 4.340 4.120 0.397 0.000 0.275 176 V C -0.586 175.662 176.094 0.256 0.000 1.043 176 V CA 0.238 62.737 62.300 0.332 0.000 0.925 176 V CB 0.400 32.410 31.823 0.311 0.000 0.985 176 V HN -0.914 7.427 8.190 0.305 0.032 0.466 177 T N 3.456 118.155 114.554 0.242 0.000 2.870 177 T HA 0.316 4.745 4.350 0.132 0.000 0.277 177 T C 1.034 175.797 174.700 0.105 0.000 1.000 177 T CA -1.800 60.399 62.100 0.165 0.000 0.982 177 T CB 1.697 70.675 68.868 0.184 0.000 1.249 177 T HN -0.316 8.082 8.240 0.265 0.000 0.589 178 T N -5.121 109.436 114.554 0.004 0.000 3.072 178 T HA -0.151 3.990 4.350 -0.348 0.000 0.266 178 T C 0.873 175.503 174.700 -0.118 0.000 1.127 178 T CA 2.515 64.538 62.100 -0.128 0.000 1.107 178 T CB -0.517 68.312 68.868 -0.065 0.000 0.910 178 T HN 0.175 8.431 8.240 0.026 0.000 0.513 179 K N 0.742 121.143 120.400 0.002 0.000 2.446 179 K HA 0.199 4.404 4.320 -0.191 0.000 0.203 179 K C -1.624 175.060 176.600 0.140 0.000 1.027 179 K CA -0.445 55.847 56.287 0.008 0.000 1.166 179 K CB 0.108 32.658 32.500 0.084 0.000 0.869 179 K HN -0.641 7.591 8.250 0.071 0.060 0.504 180 M N -2.183 117.502 119.600 0.143 0.000 2.690 180 M HA 0.737 5.480 4.480 0.177 -0.157 0.302 180 M C -1.717 174.708 176.300 0.210 0.000 1.234 180 M CA -1.009 54.401 55.300 0.183 0.000 0.853 180 M CB 5.434 38.151 32.600 0.195 0.000 1.748 180 M HN -0.625 7.645 8.290 0.126 0.096 0.469 181 L N -3.291 118.013 121.223 0.135 0.000 2.409 181 L HA 0.496 4.804 4.340 -0.052 0.000 0.262 181 L C -2.003 174.899 176.870 0.053 0.000 0.992 181 L CA -1.218 53.650 54.840 0.048 0.000 0.817 181 L CB 4.912 46.997 42.059 0.043 0.000 1.350 181 L HN 0.281 8.591 8.230 0.134 0.000 0.411 182 c N 0.123 118.703 118.600 -0.033 0.000 2.456 182 c HA 1.022 5.868 4.570 0.140 -0.193 0.325 182 c C -1.307 172.802 174.090 0.032 0.000 1.217 182 c CA -1.364 54.996 56.329 0.053 0.000 1.687 182 c CB 2.517 45.048 42.510 0.036 0.000 2.270 182 c HN 0.839 8.977 8.230 -0.153 0.000 0.499 183 A N 2.006 124.888 122.820 0.103 0.000 2.486 183 A HA 1.123 5.567 4.320 -0.051 -0.155 0.300 183 A C -2.621 174.979 177.584 0.027 0.000 1.048 183 A CA -1.083 50.946 52.037 -0.014 0.000 0.696 183 A CB 3.576 22.452 19.000 -0.206 0.000 1.278 183 A HN 0.601 8.891 8.150 0.233 0.000 0.405 184 A N 0.669 123.434 122.820 -0.091 0.000 4.431 184 A HA 0.490 4.757 4.320 -0.088 0.000 0.247 184 A C -0.500 176.892 177.584 -0.321 0.000 0.974 184 A CA -0.300 51.611 52.037 -0.210 0.000 0.633 184 A CB 1.998 20.724 19.000 -0.455 0.000 1.698 184 A HN 0.607 8.685 8.150 -0.121 0.000 0.843 185 Q N -0.745 118.881 119.800 -0.290 0.000 2.145 185 Q HA -0.438 3.913 4.340 0.018 0.000 0.232 185 Q C -0.738 175.285 176.000 0.038 0.000 0.939 185 Q CA 1.059 56.812 55.803 -0.083 0.000 1.016 185 Q CB -1.346 27.378 28.738 -0.023 0.000 1.449 185 Q HN 0.530 8.642 8.270 -0.262 0.000 0.595 186 W N -8.075 113.215 121.300 -0.016 0.000 6.170 186 W HA -0.278 4.367 4.660 -0.025 0.000 0.394 186 W C -0.575 175.931 176.519 -0.020 0.000 1.480 186 W CA 0.156 57.486 57.345 -0.025 0.000 1.027 186 W CB -2.681 26.754 29.460 -0.041 0.000 2.638 186 W HN 0.046 7.786 8.180 -0.733 0.000 1.547 187 K N -3.116 117.328 120.400 0.073 0.000 2.214 187 K HA 0.174 4.536 4.320 0.071 0.000 0.201 187 K C 0.373 176.986 176.600 0.021 0.000 1.049 187 K CA 0.378 56.692 56.287 0.045 0.000 0.978 187 K CB 1.755 34.261 32.500 0.009 0.000 0.842 187 K HN -0.114 8.457 8.250 -0.014 -0.329 0.474 188 T N -1.830 112.720 114.554 -0.006 0.000 2.912 188 T HA 0.359 4.856 4.350 -0.011 -0.154 0.288 188 T C -2.290 172.412 174.700 0.002 0.000 1.030 188 T CA -1.259 60.831 62.100 -0.017 0.000 1.020 188 T CB 2.438 71.277 68.868 -0.048 0.000 1.056 188 T HN -0.717 7.505 8.240 -0.029 0.000 0.480 189 D N 2.256 122.664 120.400 0.013 0.000 2.769 189 D HA 0.234 4.903 4.640 0.048 0.000 0.309 189 D C -2.022 174.303 176.300 0.041 0.000 1.315 189 D CA -0.936 53.091 54.000 0.046 0.000 0.780 189 D CB 2.622 43.470 40.800 0.080 0.000 1.312 189 D HN -0.304 8.064 8.370 -0.003 0.000 0.437 190 S N -1.702 114.039 115.700 0.069 0.000 2.693 190 S HA 0.314 4.903 4.470 0.034 -0.099 0.276 190 S C -1.580 173.044 174.600 0.040 0.000 1.192 190 S CA -0.511 57.721 58.200 0.054 0.000 0.994 190 S CB 1.674 64.922 63.200 0.079 0.000 1.012 190 S HN 0.293 8.661 8.310 0.096 0.000 0.550 191 c N -1.611 117.012 118.600 0.038 0.000 3.316 191 c HA 0.232 4.836 4.570 0.058 0.000 0.360 191 c C -1.429 172.704 174.090 0.073 0.000 1.560 191 c CA -0.764 55.600 56.329 0.059 0.000 1.229 191 c CB 3.180 45.733 42.510 0.072 0.000 1.823 191 c HN 0.367 8.894 8.230 0.032 -0.278 0.440 192 Q N 1.950 121.819 119.800 0.115 0.000 2.283 192 Q HA -0.424 4.000 4.340 0.140 0.000 0.301 192 Q C 0.914 177.005 176.000 0.151 0.000 1.063 192 Q CA 2.168 58.068 55.803 0.161 0.000 0.952 192 Q CB 0.398 29.268 28.738 0.220 0.000 1.166 192 Q HN 0.550 8.891 8.270 0.118 0.000 0.381 193 G N 6.895 115.748 108.800 0.088 0.000 2.284 193 G HA2 -0.395 3.530 3.960 -0.058 0.000 0.216 193 G HA3 -0.395 3.211 3.960 -0.590 0.000 0.216 193 G C 0.499 175.385 174.900 -0.022 0.000 1.009 193 G CA 0.710 45.724 45.100 -0.143 0.000 0.625 193 G HN 0.715 9.070 8.290 0.109 0.000 0.501 194 D N 2.212 122.622 120.400 0.016 0.000 2.348 194 D HA 0.055 4.766 4.640 0.119 0.000 0.211 194 D C 0.081 176.429 176.300 0.080 0.000 0.998 194 D CA 0.800 54.842 54.000 0.070 0.000 0.873 194 D CB 0.565 41.391 40.800 0.043 0.000 0.925 194 D HN 0.167 8.455 8.370 0.020 0.094 0.524 195 S N -0.648 115.072 115.700 0.034 0.000 2.599 195 S HA -0.570 4.030 4.470 0.018 -0.119 0.303 195 S C 0.882 175.440 174.600 -0.069 0.000 1.267 195 S CA 2.514 60.708 58.200 -0.012 0.000 1.055 195 S CB -0.347 62.830 63.200 -0.037 0.000 0.790 195 S HN -0.610 7.747 8.310 0.036 -0.025 0.500 196 G N 4.598 113.357 108.800 -0.069 0.000 2.304 196 G HA2 -0.482 3.500 3.960 -0.065 0.000 0.252 196 G HA3 -0.482 3.508 3.960 -0.121 -0.102 0.252 196 G C 0.152 175.081 174.900 0.047 0.000 1.014 196 G CA 0.323 45.388 45.100 -0.059 0.000 0.619 196 G HN 0.915 9.077 8.290 -0.041 0.103 0.525 197 G N 0.885 109.760 108.800 0.124 0.000 2.621 197 G HA2 0.338 4.433 3.960 0.226 0.000 0.271 197 G HA3 0.338 4.512 3.960 0.357 0.000 0.271 197 G C -2.747 172.292 174.900 0.232 0.000 1.236 197 G CA -1.792 43.455 45.100 0.245 0.000 0.958 197 G HN -0.269 7.979 8.290 0.110 0.108 0.512 198 P HA 0.467 5.127 4.420 0.169 -0.139 0.287 198 P C -1.980 175.418 177.300 0.163 0.000 1.270 198 P CA -1.390 61.837 63.100 0.212 0.000 0.844 198 P CB 2.144 33.995 31.700 0.251 0.000 1.068 199 L N 3.090 124.358 121.223 0.076 0.000 2.345 199 L HA 0.573 5.034 4.340 -0.063 -0.159 0.274 199 L C -2.047 174.788 176.870 -0.058 0.000 0.999 199 L CA -1.026 53.772 54.840 -0.070 0.000 0.849 199 L CB 1.996 43.880 42.059 -0.291 0.000 1.220 199 L HN 0.072 8.344 8.230 0.071 0.000 0.422 200 V N 7.864 127.756 119.914 -0.036 0.000 2.417 200 V HA 0.809 5.094 4.120 -0.096 -0.223 0.291 200 V C -0.959 175.100 176.094 -0.059 0.000 1.024 200 V CA -1.445 60.822 62.300 -0.056 0.000 0.861 200 V CB 1.929 33.751 31.823 -0.002 0.000 0.985 200 V HN 0.518 8.700 8.190 -0.012 0.000 0.436 201 c N 5.548 124.102 118.600 -0.077 0.000 3.044 201 c HA 0.445 4.983 4.570 -0.054 0.000 0.315 201 c C -1.391 172.663 174.090 -0.060 0.000 1.320 201 c CA -1.760 54.531 56.329 -0.064 0.000 1.582 201 c CB 4.204 46.673 42.510 -0.069 0.000 2.039 201 c HN 0.723 8.897 8.230 -0.093 0.000 0.466 202 S N 0.993 116.665 115.700 -0.047 0.000 2.457 202 S HA 0.876 5.550 4.470 -0.051 -0.235 0.289 202 S C -0.871 173.705 174.600 -0.040 0.000 1.163 202 S CA -0.704 57.471 58.200 -0.042 0.000 1.078 202 S CB 0.710 63.894 63.200 -0.028 0.000 0.987 202 S HN 0.400 8.684 8.310 -0.044 0.000 0.482 203 L N 5.082 126.281 121.223 -0.039 0.000 2.376 203 L HA 0.344 4.669 4.340 -0.025 0.000 0.275 203 L C -0.530 176.326 176.870 -0.024 0.000 0.987 203 L CA -0.637 54.186 54.840 -0.028 0.000 0.828 203 L CB 2.482 44.526 42.059 -0.025 0.000 1.249 203 L HN 0.862 8.959 8.230 -0.046 0.106 0.409 204 Q N 4.421 124.211 119.800 -0.018 0.000 2.435 204 Q HA -0.417 3.916 4.340 -0.012 0.000 0.286 204 Q C -0.316 175.676 176.000 -0.014 0.000 1.229 204 Q CA 0.735 56.530 55.803 -0.013 0.000 0.884 204 Q CB -1.623 27.109 28.738 -0.010 0.000 1.245 204 Q HN 0.949 9.208 8.270 -0.017 0.000 0.488 205 G N -5.939 102.851 108.800 -0.016 0.000 2.217 205 G HA2 -0.393 3.560 3.960 -0.011 0.000 0.246 205 G HA3 -0.393 3.562 3.960 -0.009 0.000 0.246 205 G C -0.924 173.966 174.900 -0.015 0.000 0.990 205 G CA -0.281 44.811 45.100 -0.013 0.000 0.627 205 G HN 0.047 8.307 8.290 -0.019 0.020 0.522 206 R N -0.040 120.444 120.500 -0.026 0.000 2.720 206 R HA 0.328 4.651 4.340 -0.029 0.000 0.272 206 R C -1.148 175.113 176.300 -0.065 0.000 0.991 206 R CA -1.695 54.380 56.100 -0.041 0.000 1.010 206 R CB 1.970 32.239 30.300 -0.051 0.000 1.141 206 R HN 0.077 8.144 8.270 -0.028 0.186 0.494 207 M N 1.901 121.444 119.600 -0.094 0.000 2.105 207 M HA 0.342 4.915 4.480 -0.101 -0.153 0.350 207 M C -0.214 175.947 176.300 -0.231 0.000 1.308 207 M CA -1.394 53.817 55.300 -0.148 0.000 1.108 207 M CB -0.474 32.015 32.600 -0.186 0.000 1.622 207 M HN 0.408 8.647 8.290 -0.085 0.000 0.468 208 T N 5.524 119.966 114.554 -0.187 0.000 2.863 208 T HA 0.435 4.824 4.350 -0.209 -0.165 0.285 208 T C -1.489 173.104 174.700 -0.178 0.000 1.009 208 T CA -0.754 61.240 62.100 -0.176 0.000 0.989 208 T CB 2.743 71.552 68.868 -0.098 0.000 1.004 208 T HN 1.001 9.156 8.240 -0.142 0.000 0.455 209 L N 5.697 126.816 121.223 -0.174 0.000 2.433 209 L HA 0.134 4.393 4.340 -0.135 0.000 0.284 209 L C -0.451 176.387 176.870 -0.054 0.000 1.120 209 L CA -0.218 54.549 54.840 -0.122 0.000 0.879 209 L CB -1.028 40.973 42.059 -0.098 0.000 1.232 209 L HN 0.479 8.605 8.230 -0.174 0.000 0.454 210 T N 7.249 121.773 114.554 -0.050 0.000 3.010 210 T HA 0.091 4.440 4.350 -0.001 0.000 0.252 210 T C -0.033 174.671 174.700 0.006 0.000 1.047 210 T CA 3.291 65.377 62.100 -0.023 0.000 1.140 210 T CB 1.127 69.963 68.868 -0.053 0.000 0.885 210 T HN 0.433 8.631 8.240 -0.070 0.000 0.464 211 G N -2.059 106.742 108.800 0.001 0.000 2.694 211 G HA2 0.661 4.910 3.960 0.105 0.000 0.290 211 G HA3 0.661 4.669 3.960 0.081 0.000 0.290 211 G C -3.357 171.638 174.900 0.158 0.000 1.386 211 G CA -0.649 44.503 45.100 0.087 0.000 0.872 211 G HN -0.564 7.710 8.290 -0.027 0.000 0.475 212 I N -1.010 119.689 120.570 0.215 0.000 2.465 212 I HA 0.575 5.053 4.170 0.174 -0.204 0.291 212 I C -0.257 175.977 176.117 0.196 0.000 1.014 212 I CA -1.451 59.951 61.300 0.170 0.000 1.093 212 I CB 3.842 41.875 38.000 0.055 0.000 1.267 212 I HN -0.387 8.036 8.210 0.216 -0.083 0.431 213 V N 7.740 127.753 119.914 0.164 0.000 2.475 213 V HA -0.260 3.566 4.120 -0.490 0.000 0.292 213 V C -1.262 174.759 176.094 -0.123 0.000 1.003 213 V CA 2.160 64.400 62.300 -0.099 0.000 1.120 213 V CB -1.235 30.598 31.823 0.018 0.000 0.937 213 V HN 0.668 8.864 8.190 0.195 0.111 0.476 214 S N 8.001 123.550 115.700 -0.252 0.000 3.142 214 S HA 0.307 4.828 4.470 0.085 0.000 0.223 214 S C -0.789 173.811 174.600 -0.000 0.000 0.939 214 S CA 0.822 59.000 58.200 -0.037 0.000 0.826 214 S CB 2.150 65.379 63.200 0.047 0.000 0.823 214 S HN -0.049 7.916 8.310 -0.575 0.000 0.612 215 W N -2.161 118.990 121.300 -0.249 0.000 2.988 215 W HA 0.285 4.835 4.660 -0.183 0.000 0.355 215 W C -2.856 173.553 176.519 -0.184 0.000 1.233 215 W CA -1.257 55.972 57.345 -0.193 0.000 1.176 215 W CB 0.881 30.285 29.460 -0.094 0.000 1.477 215 W HN -0.276 7.616 8.180 -0.480 0.000 0.582 216 G N -3.179 105.720 108.800 0.165 0.000 2.387 216 G HA2 0.129 3.974 3.960 -0.191 0.000 0.294 216 G HA3 0.129 4.084 3.960 -0.008 0.000 0.294 216 G C -2.458 172.583 174.900 0.234 0.000 1.509 216 G CA 0.306 45.435 45.100 0.048 0.000 0.806 216 G HN -0.151 8.348 8.290 0.347 0.000 0.546 220 c N 0.460 119.105 118.600 0.075 0.000 2.608 220 c HA 0.286 5.014 4.570 0.084 -0.108 0.325 220 c C -0.246 173.892 174.090 0.080 0.000 1.147 220 c CA -1.051 55.325 56.329 0.078 0.000 1.359 220 c CB 2.054 44.607 42.510 0.072 0.000 1.912 220 c HN 0.199 8.468 8.230 0.065 0.000 0.466 221 A N 3.535 126.419 122.820 0.106 0.000 2.687 221 A HA -0.385 4.054 4.320 0.198 0.000 0.299 221 A C -1.618 176.043 177.584 0.129 0.000 1.497 221 A CA 1.070 53.192 52.037 0.141 0.000 0.751 221 A CB -1.456 17.604 19.000 0.100 0.000 1.048 221 A HN 0.601 9.161 8.150 0.111 -0.344 0.464 222 L N -2.746 118.526 121.223 0.082 0.000 2.644 222 L HA -0.028 4.283 4.340 -0.049 0.000 0.187 222 L C 1.006 177.698 176.870 -0.297 0.000 1.767 222 L CA -0.790 54.011 54.840 -0.064 0.000 3.065 222 L CB 0.567 42.573 42.059 -0.088 0.000 2.923 222 L HN -0.563 7.722 8.230 0.103 0.006 0.799 223 D N -3.868 115.138 120.400 -2.323 0.000 3.079 223 D HA -0.355 2.972 4.640 -2.188 0.000 0.205 223 D C -1.135 174.321 176.300 -1.406 0.000 1.147 223 D CA 1.938 54.810 54.000 -1.880 0.000 0.620 223 D CB -1.473 38.598 40.800 -1.214 0.000 1.099 223 D HN 0.207 6.137 8.370 -4.067 0.000 0.405 224 K N -3.221 116.616 120.400 -0.938 0.000 2.753 224 K HA 0.548 4.346 4.320 -0.870 0.000 0.185 224 K C -2.378 174.226 176.600 0.008 0.000 1.071 224 K CA -3.935 52.061 56.287 -0.484 0.000 0.999 224 K CB 0.594 32.962 32.500 -0.220 0.000 1.244 224 K HN -0.576 7.015 8.250 -1.098 0.000 0.594 225 P HA -0.082 4.578 4.420 0.402 0.000 0.272 225 P C -0.783 176.654 177.300 0.229 0.000 1.254 225 P CA -0.025 63.264 63.100 0.315 0.000 0.795 225 P CB 1.087 32.965 31.700 0.296 0.000 1.022 226 G N -2.818 106.080 108.800 0.163 0.000 2.389 226 G HA2 0.506 4.385 3.960 -0.134 0.000 0.317 226 G HA3 0.506 4.464 3.960 -0.003 0.000 0.317 226 G C -2.074 172.728 174.900 -0.163 0.000 1.137 226 G CA -1.104 43.969 45.100 -0.045 0.000 0.870 226 G HN -0.003 8.418 8.290 0.217 0.000 0.496 227 V N 2.962 122.487 119.914 -0.649 0.000 2.459 227 V HA 0.734 4.892 4.120 -0.216 -0.167 0.295 227 V C -1.001 174.679 176.094 -0.690 0.000 1.029 227 V CA -1.145 60.756 62.300 -0.666 0.000 0.874 227 V CB 2.110 33.004 31.823 -1.549 0.000 0.985 227 V HN 0.612 8.323 8.190 -0.799 0.000 0.438 228 Y N 5.293 125.477 120.300 -0.193 0.000 2.524 228 Y HA 0.648 5.306 4.550 -0.066 -0.148 0.344 228 Y C 0.367 176.259 175.900 -0.013 0.000 1.012 228 Y CA -2.325 55.729 58.100 -0.076 0.000 1.068 228 Y CB 3.425 41.857 38.460 -0.047 0.000 1.249 228 Y HN 1.116 9.405 8.280 0.191 0.106 0.468 229 T N 3.849 118.487 114.554 0.141 0.000 2.901 229 T HA -0.054 4.385 4.350 0.148 0.000 0.301 229 T C -0.675 174.123 174.700 0.164 0.000 1.012 229 T CA 1.957 64.120 62.100 0.104 0.000 1.135 229 T CB 0.491 69.313 68.868 -0.077 0.000 0.936 229 T HN 0.332 8.645 8.240 0.122 0.000 0.539 230 R N 8.239 128.883 120.500 0.239 0.000 2.608 230 R HA 0.126 4.546 4.340 0.134 0.000 0.277 230 R C 0.965 177.460 176.300 0.325 0.000 1.341 230 R CA -0.813 55.397 56.100 0.183 0.000 1.199 230 R CB -0.512 29.790 30.300 0.003 0.000 1.156 230 R HN 0.010 8.468 8.270 0.314 0.000 0.558 231 V N 7.485 127.544 119.914 0.241 0.000 2.317 231 V HA -0.600 3.713 4.120 0.321 0.000 0.251 231 V C 1.320 177.563 176.094 0.248 0.000 1.065 231 V CA 4.136 66.588 62.300 0.254 0.000 1.049 231 V CB -0.183 31.710 31.823 0.117 0.000 0.651 231 V HN 0.041 8.328 8.190 0.161 0.000 0.450 232 S N -0.676 115.129 115.700 0.175 0.000 2.465 232 S HA -0.350 4.121 4.470 0.002 0.000 0.241 232 S C 1.096 175.620 174.600 -0.125 0.000 1.000 232 S CA 3.356 61.598 58.200 0.070 0.000 0.964 232 S CB -0.303 62.977 63.200 0.133 0.000 0.763 232 S HN 0.339 8.737 8.310 0.169 0.013 0.512 233 H N 0.242 119.174 119.070 -0.231 0.000 2.551 233 H HA 0.122 4.083 4.556 -0.991 0.000 0.271 233 H C 0.317 175.293 175.328 -0.587 0.000 0.984 233 H CA 0.955 56.688 56.048 -0.524 0.000 1.164 233 H CB 0.142 29.711 29.762 -0.322 0.000 1.437 233 H HN -0.206 8.091 8.280 0.314 0.171 0.550 234 F N -2.987 116.968 119.950 0.009 0.000 2.706 234 F HA 0.128 4.744 4.527 0.149 0.000 0.313 234 F C -0.130 175.760 175.800 0.150 0.000 1.096 234 F CA 0.163 58.232 58.000 0.116 0.000 1.219 234 F CB 1.310 40.391 39.000 0.135 0.000 1.051 234 F HN -0.077 8.165 8.300 0.219 0.189 0.568 235 L N 2.007 123.306 121.223 0.127 0.000 2.021 235 L HA -0.298 4.112 4.340 0.116 0.000 0.215 235 L C -0.549 176.377 176.870 0.093 0.000 1.074 235 L CA 5.149 60.035 54.840 0.077 0.000 0.760 235 L CB -3.299 38.736 42.059 -0.041 0.000 0.889 235 L HN -0.141 8.030 8.230 -0.011 0.052 0.433 236 P HA -0.240 4.204 4.420 0.039 0.000 0.214 236 P C 1.187 178.580 177.300 0.154 0.000 1.163 236 P CA 3.471 66.627 63.100 0.094 0.000 0.889 236 P CB -0.539 31.222 31.700 0.102 0.000 0.790 237 W N -2.173 119.200 121.300 0.122 0.000 2.317 237 W HA -0.298 4.462 4.660 0.167 0.000 0.318 237 W C 1.788 178.425 176.519 0.197 0.000 1.227 237 W CA 3.301 60.772 57.345 0.209 0.000 1.269 237 W CB -0.225 29.475 29.460 0.400 0.000 1.155 237 W HN -0.399 8.041 8.180 0.434 0.000 0.484 238 I N -0.971 119.741 120.570 0.237 0.000 2.099 238 I HA -0.732 3.258 4.170 -0.301 0.000 0.239 238 I C 2.261 178.244 176.117 -0.223 0.000 1.066 238 I CA 4.706 65.963 61.300 -0.071 0.000 1.324 238 I CB -0.445 37.593 38.000 0.064 0.000 1.037 238 I HN 0.154 8.641 8.210 0.462 0.000 0.401 239 R N -0.516 119.908 120.500 -0.128 0.000 2.112 239 R HA -0.378 3.852 4.340 -0.183 0.000 0.242 239 R C 3.011 179.159 176.300 -0.254 0.000 1.137 239 R CA 3.179 59.180 56.100 -0.165 0.000 0.944 239 R CB -0.196 30.051 30.300 -0.089 0.000 0.857 239 R HN 0.185 8.435 8.270 -0.034 0.000 0.435 240 S N -2.276 113.256 115.700 -0.280 0.000 2.413 240 S HA -0.255 4.008 4.470 -0.344 0.000 0.237 240 S C 1.161 175.322 174.600 -0.732 0.000 1.044 240 S CA 2.905 60.820 58.200 -0.475 0.000 1.024 240 S CB -0.057 62.805 63.200 -0.564 0.000 0.829 240 S HN 0.292 8.381 8.310 -0.184 0.110 0.475 241 H N -3.200 115.570 119.070 -0.500 0.000 2.885 241 H HA 0.232 4.568 4.556 -0.368 0.000 0.260 241 H C 0.249 175.173 175.328 -0.674 0.000 0.985 241 H CA 0.530 56.248 56.048 -0.549 0.000 1.210 241 H CB 1.516 30.841 29.762 -0.728 0.000 1.466 241 H HN -0.165 7.673 8.280 -0.461 0.165 0.493 242 T N 3.404 117.594 114.554 -0.606 0.000 3.368 242 T HA 0.173 4.032 4.350 -0.819 0.000 0.321 242 T C -1.549 172.969 174.700 -0.303 0.000 1.830 242 T CA 0.203 61.889 62.100 -0.690 0.000 1.494 242 T CB -1.456 66.908 68.868 -0.840 0.000 1.045 242 T HN 0.043 7.888 8.240 -0.495 0.098 0.729 243 K N 0.000 120.288 120.400 -0.186 0.000 2.780 243 K HA 0.000 4.255 4.320 -0.109 0.000 0.191 243 K CA 0.000 56.224 56.287 -0.104 0.000 0.838 243 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 243 K HN 0.000 8.146 8.250 -0.173 0.000 0.543