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 1o5c_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LMSPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTICLPS MYNDPQFGTS cEITGFGKEA STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDAcQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 4.159 4.170 -0.019 0.000 0.288 16 I C 0.000 176.093 176.117 -0.041 0.000 1.063 16 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 16 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 17 I N 4.960 125.517 120.570 -0.022 0.000 2.331 17 I HA 0.313 4.625 4.170 -0.018 -0.152 0.292 17 I C 0.597 176.685 176.117 -0.049 0.000 0.998 17 I CA -2.510 58.779 61.300 -0.017 0.000 1.267 17 I CB -0.981 37.029 38.000 0.015 0.000 1.386 17 I HN 0.575 8.779 8.210 -0.010 0.000 0.476 18 G N 5.136 113.892 108.800 -0.074 0.000 2.539 18 G HA2 -0.387 3.514 3.960 -0.098 0.000 0.256 18 G HA3 -0.387 3.532 3.960 -0.068 0.000 0.256 18 G C -0.992 173.816 174.900 -0.153 0.000 1.233 18 G CA -0.160 44.882 45.100 -0.096 0.000 0.936 18 G HN 0.262 8.510 8.290 -0.070 0.000 0.571 19 G N 2.174 110.891 108.800 -0.137 0.000 2.681 19 G HA2 -0.416 3.464 3.960 -0.125 0.000 0.220 19 G HA3 -0.416 3.509 3.960 -0.182 -0.074 0.220 19 G C -1.432 173.336 174.900 -0.220 0.000 1.353 19 G CA -0.273 44.729 45.100 -0.164 0.000 0.872 19 G HN -0.069 8.158 8.290 -0.104 0.000 0.557 20 E N -2.114 117.946 120.200 -0.234 0.000 2.392 20 E HA 0.381 4.567 4.350 -0.273 0.000 0.269 20 E C -1.146 175.280 176.600 -0.291 0.000 0.924 20 E CA -2.168 54.093 56.400 -0.232 0.000 0.784 20 E CB 2.480 32.120 29.700 -0.100 0.000 1.292 20 E HN -0.051 8.186 8.360 -0.205 0.000 0.447 21 F N -0.036 119.881 119.950 -0.055 0.000 2.371 21 F HA 0.574 5.189 4.527 -0.083 -0.137 0.329 21 F C 0.763 176.517 175.800 -0.077 0.000 1.107 21 F CA 0.865 58.826 58.000 -0.065 0.000 1.137 21 F CB 1.748 40.724 39.000 -0.039 0.000 1.214 21 F HN 0.313 8.598 8.300 -0.027 0.000 0.536 22 T N -0.292 114.317 114.554 0.091 0.000 2.618 22 T HA 0.355 4.716 4.350 0.018 0.000 0.293 22 T C -2.294 172.396 174.700 -0.017 0.000 1.093 22 T CA -2.536 59.563 62.100 -0.002 0.000 1.061 22 T CB 1.934 70.756 68.868 -0.076 0.000 1.498 22 T HN 0.533 8.840 8.240 0.111 0.000 0.494 23 T N -3.078 111.448 114.554 -0.047 0.000 2.901 23 T HA 0.266 4.603 4.350 -0.022 0.000 0.293 23 T C 0.111 174.764 174.700 -0.079 0.000 1.084 23 T CA -1.783 60.293 62.100 -0.040 0.000 1.008 23 T CB 2.333 71.188 68.868 -0.021 0.000 1.170 23 T HN -0.476 7.728 8.240 -0.060 0.000 0.509 24 I N 2.170 122.709 120.570 -0.051 0.000 2.423 24 I HA -0.328 3.776 4.170 -0.111 0.000 0.254 24 I C 1.249 177.292 176.117 -0.123 0.000 1.151 24 I CA 1.393 62.652 61.300 -0.069 0.000 1.421 24 I CB 0.228 38.243 38.000 0.026 0.000 1.079 24 I HN 0.685 8.888 8.210 -0.011 0.000 0.431 25 E N -3.057 117.089 120.200 -0.090 0.000 2.209 25 E HA -0.267 4.157 4.350 -0.106 -0.138 0.196 25 E C 0.527 177.032 176.600 -0.159 0.000 0.993 25 E CA 2.415 58.753 56.400 -0.103 0.000 0.819 25 E CB -0.745 28.921 29.700 -0.057 0.000 0.745 25 E HN 0.487 8.778 8.360 -0.058 0.033 0.477 26 N N -2.800 115.806 118.700 -0.157 0.000 2.463 26 N HA -0.061 4.602 4.740 -0.128 0.000 0.181 26 N C 0.005 175.341 175.510 -0.291 0.000 1.078 26 N CA 1.319 54.270 53.050 -0.165 0.000 0.902 26 N CB 0.881 39.303 38.487 -0.108 0.000 0.970 26 N HN -0.463 7.700 8.380 -0.129 0.139 0.451 27 Q N -2.887 116.655 119.800 -0.429 0.000 3.316 27 Q HA 0.582 4.251 4.340 -1.119 0.000 0.295 27 Q C -1.871 173.593 176.000 -0.894 0.000 0.805 27 Q CA -2.235 53.120 55.803 -0.748 0.000 0.914 27 Q CB 1.070 29.583 28.738 -0.376 0.000 1.514 27 Q HN -0.101 7.769 8.270 -0.334 0.199 0.387 28 P HA 0.085 4.528 4.420 -0.243 -0.169 0.234 28 P C -0.119 177.037 177.300 -0.240 0.000 1.167 28 P CA 1.472 64.307 63.100 -0.441 0.000 0.763 28 P CB 0.083 31.609 31.700 -0.290 0.000 0.835 29 W N -4.289 117.087 121.300 0.127 0.000 3.278 29 W HA 0.388 5.263 4.660 0.083 -0.165 0.308 29 W C -0.981 175.623 176.519 0.141 0.000 1.253 29 W CA -3.266 54.144 57.345 0.109 0.000 1.759 29 W CB -0.798 28.714 29.460 0.086 0.000 1.093 29 W HN -0.670 6.423 8.180 -1.680 0.079 0.648 30 F N 3.945 123.899 119.950 0.008 0.000 2.495 30 F HA 0.234 5.043 4.527 0.215 -0.153 0.365 30 F C -1.939 173.946 175.800 0.142 0.000 1.090 30 F CA 0.139 58.204 58.000 0.108 0.000 1.235 30 F CB 1.609 40.601 39.000 -0.013 0.000 1.119 30 F HN -0.351 7.748 8.300 -0.050 0.171 0.562 31 A N 6.886 129.313 122.820 -0.655 0.000 2.355 31 A HA 0.801 5.204 4.320 -0.090 -0.137 0.317 31 A C -2.523 174.734 177.584 -0.545 0.000 1.094 31 A CA -2.275 49.556 52.037 -0.344 0.000 0.764 31 A CB 3.515 22.429 19.000 -0.143 0.000 1.230 31 A HN 0.414 7.950 8.150 -0.852 0.102 0.448 32 A N 2.579 125.379 122.820 -0.032 0.000 2.271 32 A HA 0.448 4.887 4.320 0.198 0.000 0.317 32 A C -1.918 175.789 177.584 0.205 0.000 1.245 32 A CA -1.835 50.347 52.037 0.243 0.000 0.857 32 A CB 1.527 20.893 19.000 0.609 0.000 1.175 32 A HN 0.616 8.863 8.150 0.162 0.000 0.512 33 I N 3.812 124.324 120.570 -0.096 0.000 2.378 33 I HA 0.691 5.187 4.170 0.243 -0.180 0.291 33 I C -1.065 174.908 176.117 -0.240 0.000 0.992 33 I CA -1.150 60.136 61.300 -0.022 0.000 1.154 33 I CB 1.697 39.676 38.000 -0.036 0.000 1.315 33 I HN 0.281 8.324 8.210 -0.279 0.000 0.448 34 Y N 4.906 125.329 120.300 0.205 0.000 2.598 34 Y HA 0.752 5.502 4.550 0.122 -0.127 0.340 34 Y C -1.387 174.618 175.900 0.176 0.000 1.038 34 Y CA -2.198 56.018 58.100 0.193 0.000 1.100 34 Y CB 4.568 43.180 38.460 0.254 0.000 1.281 34 Y HN 1.071 9.676 8.280 0.542 0.000 0.488 35 R N -0.325 120.316 120.500 0.235 0.000 2.621 35 R HA 0.781 5.217 4.340 -0.134 -0.176 0.292 35 R C -1.163 175.146 176.300 0.016 0.000 0.969 35 R CA -1.961 54.125 56.100 -0.023 0.000 0.887 35 R CB 4.373 34.583 30.300 -0.151 0.000 1.180 35 R HN 0.912 9.348 8.270 0.276 0.000 0.450 36 R N 5.039 125.511 120.500 -0.047 0.000 2.349 36 R HA 0.269 4.622 4.340 0.021 0.000 0.299 36 R C -0.486 175.793 176.300 -0.035 0.000 1.027 36 R CA -0.294 55.797 56.100 -0.015 0.000 0.958 36 R CB 0.778 31.068 30.300 -0.018 0.000 1.047 36 R HN 0.654 8.850 8.270 -0.123 0.000 0.468 37 S N 1.380 117.087 115.700 0.011 0.000 3.309 37 S HA -0.438 4.042 4.470 0.017 0.000 0.475 37 S C -0.893 173.728 174.600 0.034 0.000 1.207 37 S CA 1.061 59.274 58.200 0.022 0.000 0.905 37 S CB 0.448 63.664 63.200 0.027 0.000 0.735 37 S HN 0.272 8.589 8.310 0.010 0.000 0.396 38 V N 3.207 123.153 119.914 0.054 0.000 2.487 38 V HA 0.460 4.835 4.120 0.090 -0.201 0.298 38 V C -0.506 175.692 176.094 0.174 0.000 1.028 38 V CA -0.898 61.460 62.300 0.097 0.000 0.860 38 V CB 1.901 33.755 31.823 0.052 0.000 0.991 38 V HN 0.022 8.240 8.190 0.046 0.000 0.427 39 T N 2.503 117.192 114.554 0.226 0.000 2.924 39 T HA 0.364 4.884 4.350 0.284 0.000 0.291 39 T C -0.929 173.996 174.700 0.375 0.000 1.045 39 T CA -2.276 59.987 62.100 0.272 0.000 1.015 39 T CB 3.281 72.246 68.868 0.161 0.000 1.103 39 T HN 0.594 8.948 8.240 0.190 0.000 0.496 40 Y N 3.455 123.878 120.300 0.205 0.000 2.346 40 Y HA -0.130 4.219 4.550 -0.335 0.000 0.330 40 Y C -1.039 174.887 175.900 0.042 0.000 1.178 40 Y CA 1.549 59.628 58.100 -0.035 0.000 1.331 40 Y CB 0.872 39.310 38.460 -0.036 0.000 1.253 40 Y HN 0.240 8.788 8.280 0.447 0.000 0.529 41 V N 6.015 125.557 119.914 -0.619 0.000 2.868 41 V HA -0.028 3.981 4.120 -0.184 0.000 0.227 41 V C -0.929 174.763 176.094 -0.671 0.000 1.136 41 V CA 1.109 63.149 62.300 -0.435 0.000 1.206 41 V CB 2.387 34.053 31.823 -0.262 0.000 0.997 41 V HN 0.440 8.000 8.190 -1.050 0.000 0.505 42 c N -5.385 112.679 118.600 -0.893 0.000 3.323 42 c HA 0.222 4.538 4.570 -0.424 0.000 0.324 42 c C -1.726 172.103 174.090 -0.436 0.000 1.428 42 c CA -0.819 55.155 56.329 -0.592 0.000 1.368 42 c CB 3.947 46.177 42.510 -0.467 0.000 1.731 42 c HN -0.733 6.959 8.230 -0.896 0.000 0.455 43 G N -1.295 107.468 108.800 -0.062 0.000 2.511 43 G HA2 0.758 4.803 3.960 -0.056 0.000 0.316 43 G HA3 0.758 4.931 3.960 0.354 0.000 0.316 43 G C -2.338 172.500 174.900 -0.103 0.000 1.210 43 G CA -1.270 43.855 45.100 0.041 0.000 0.969 43 G HN 0.499 8.770 8.290 -0.031 0.000 0.492 44 G N -3.575 105.090 108.800 -0.226 0.000 2.600 44 G HA2 0.640 4.863 3.960 -0.002 0.000 0.293 44 G HA3 0.640 4.549 3.960 -0.086 0.000 0.293 44 G C -2.744 172.118 174.900 -0.063 0.000 1.408 44 G CA 0.072 45.119 45.100 -0.089 0.000 0.782 44 G HN -0.349 7.586 8.290 -0.592 0.000 0.482 45 S N -0.698 115.026 115.700 0.040 0.000 2.547 45 S HA 0.798 5.604 4.470 0.200 -0.216 0.281 45 S C -1.529 173.135 174.600 0.107 0.000 1.118 45 S CA -0.732 57.550 58.200 0.136 0.000 0.947 45 S CB 4.155 67.449 63.200 0.156 0.000 1.053 45 S HN 0.302 8.635 8.310 0.038 0.000 0.482 46 L N 5.278 126.590 121.223 0.149 0.000 2.315 46 L HA 0.226 4.733 4.340 0.060 -0.132 0.283 46 L C -0.931 176.008 176.870 0.114 0.000 1.089 46 L CA -0.095 54.809 54.840 0.106 0.000 0.833 46 L CB 0.668 42.792 42.059 0.108 0.000 1.170 46 L HN 0.565 8.832 8.230 0.239 0.106 0.442 47 M N 5.487 125.146 119.600 0.097 0.000 2.534 47 M HA 0.146 4.653 4.480 0.046 0.000 0.263 47 M C 0.058 176.407 176.300 0.081 0.000 1.152 47 M CA 1.814 57.158 55.300 0.073 0.000 1.145 47 M CB 1.155 33.791 32.600 0.059 0.000 1.333 47 M HN 0.458 8.814 8.290 0.109 0.000 0.477 48 S N -3.682 112.090 115.700 0.119 0.000 2.615 48 S HA 0.420 4.943 4.470 0.089 0.000 0.269 48 S C -1.880 172.779 174.600 0.098 0.000 1.161 48 S CA -1.374 56.899 58.200 0.121 0.000 0.817 48 S CB 0.536 63.838 63.200 0.170 0.000 1.131 48 S HN -0.787 7.606 8.310 0.138 0.000 0.467 49 P HA -0.201 4.222 4.420 0.005 0.000 0.218 49 P C 0.057 177.306 177.300 -0.084 0.000 1.154 49 P CA 2.596 65.702 63.100 0.009 0.000 0.872 49 P CB 0.080 31.796 31.700 0.027 0.000 0.790 50 c N -7.936 110.610 118.600 -0.091 0.000 2.906 50 c HA 0.266 4.627 4.570 -0.349 0.000 0.274 50 c C -1.107 172.654 174.090 -0.548 0.000 1.257 50 c CA -1.023 55.101 56.329 -0.342 0.000 1.695 50 c CB -1.041 41.220 42.510 -0.414 0.000 1.958 50 c HN 0.005 8.238 8.230 0.029 0.014 0.619 51 W N -1.481 119.750 121.300 -0.116 0.000 2.656 51 W HA 0.578 5.354 4.660 -0.124 -0.191 0.327 51 W C -1.602 174.856 176.519 -0.103 0.000 1.041 51 W CA -1.294 55.986 57.345 -0.109 0.000 1.229 51 W CB 2.864 32.277 29.460 -0.079 0.000 1.397 51 W HN -0.397 7.730 8.180 0.101 0.113 0.479 52 V N 2.881 122.870 119.914 0.124 0.000 2.555 52 V HA 0.727 5.070 4.120 0.059 -0.187 0.302 52 V C -1.889 174.261 176.094 0.093 0.000 1.038 52 V CA -1.404 60.928 62.300 0.053 0.000 0.887 52 V CB 3.451 35.248 31.823 -0.044 0.000 0.991 52 V HN 0.872 9.127 8.190 0.108 0.000 0.434 53 I N 6.949 127.568 120.570 0.081 0.000 2.493 53 I HA 0.819 5.213 4.170 0.095 -0.166 0.298 53 I C -2.029 174.126 176.117 0.063 0.000 0.998 53 I CA -2.453 58.897 61.300 0.083 0.000 1.137 53 I CB 2.629 40.679 38.000 0.084 0.000 1.310 53 I HN 0.726 8.979 8.210 0.073 0.000 0.445 54 S N 6.468 122.208 115.700 0.068 0.000 3.341 54 S HA 0.522 5.208 4.470 0.038 -0.193 0.326 54 S C -2.134 172.482 174.600 0.027 0.000 1.178 54 S CA -1.760 56.474 58.200 0.057 0.000 1.002 54 S CB 2.318 65.590 63.200 0.121 0.000 1.385 54 S HN 0.488 8.845 8.310 0.078 0.000 0.710 55 A N -0.799 122.006 122.820 -0.025 0.000 2.318 55 A HA 0.480 4.888 4.320 -0.073 -0.131 0.324 55 A C 0.883 178.394 177.584 -0.122 0.000 1.170 55 A CA -1.302 50.671 52.037 -0.107 0.000 0.810 55 A CB 1.495 20.372 19.000 -0.205 0.000 1.198 55 A HN 0.271 8.390 8.150 -0.051 0.000 0.484 56 T N 7.128 121.607 114.554 -0.124 0.000 2.759 56 T HA -0.447 3.915 4.350 0.019 0.000 0.269 56 T C 1.542 176.001 174.700 -0.402 0.000 1.042 56 T CA 4.756 66.737 62.100 -0.199 0.000 1.140 56 T CB -0.264 68.416 68.868 -0.312 0.000 0.864 56 T HN 0.513 8.797 8.240 -0.111 -0.110 0.455 57 H N -0.822 117.917 119.070 -0.553 0.000 2.518 57 H HA -0.220 3.989 4.556 -0.578 0.000 0.289 57 H C 0.908 176.019 175.328 -0.363 0.000 1.051 57 H CA 2.502 58.246 56.048 -0.507 0.000 1.280 57 H CB -0.930 28.479 29.762 -0.588 0.000 1.380 57 H HN -0.050 8.382 8.280 -0.324 -0.346 0.566 58 c N -1.639 116.495 118.600 -0.777 0.000 2.448 58 c HA -0.165 3.969 4.570 -0.727 0.000 0.280 58 c C -0.215 173.323 174.090 -0.919 0.000 1.398 58 c CA 1.928 57.696 56.329 -0.935 0.000 1.774 58 c CB -1.441 40.326 42.510 -1.238 0.000 1.888 58 c HN -0.517 7.112 8.230 -0.720 0.169 0.519 59 F N -2.303 117.500 119.950 -0.246 0.000 2.572 59 F HA 0.440 4.933 4.527 -0.056 0.000 0.342 59 F C -1.167 174.585 175.800 -0.080 0.000 1.064 59 F CA -2.625 55.279 58.000 -0.160 0.000 1.008 59 F CB 1.157 39.990 39.000 -0.278 0.000 1.303 59 F HN -0.497 7.466 8.300 -0.306 0.153 0.492 60 P HA 0.325 4.893 4.420 0.248 0.000 0.459 60 P C -1.570 175.840 177.300 0.183 0.000 1.225 60 P CA -0.148 63.070 63.100 0.196 0.000 1.689 60 P CB 0.392 32.157 31.700 0.109 0.000 2.176 61 K N 0.780 121.331 120.400 0.253 0.000 2.210 61 K HA 0.250 4.639 4.320 0.116 0.000 0.236 61 K C 0.987 177.744 176.600 0.262 0.000 1.016 61 K CA -1.274 55.114 56.287 0.168 0.000 0.913 61 K CB 0.742 33.295 32.500 0.089 0.000 1.141 61 K HN -0.349 8.098 8.250 0.330 0.000 0.462 62 E N -1.820 118.445 120.200 0.108 0.000 3.729 62 E HA -0.379 4.003 4.350 0.054 0.000 0.234 62 E C 1.658 178.282 176.600 0.039 0.000 0.708 62 E CA 2.702 59.137 56.400 0.059 0.000 0.924 62 E CB -0.385 29.331 29.700 0.027 0.000 1.497 62 E HN 0.905 9.320 8.360 0.091 0.000 0.422 63 D N -1.798 118.604 120.400 0.004 0.000 2.328 63 D HA 0.097 4.695 4.640 -0.070 0.000 0.221 63 D C -1.360 174.817 176.300 -0.205 0.000 1.072 63 D CA -0.118 53.804 54.000 -0.130 0.000 0.850 63 D CB 0.171 40.829 40.800 -0.236 0.000 0.922 63 D HN -0.171 8.225 8.370 0.044 0.000 0.516 64 Y N -1.923 118.421 120.300 0.074 0.000 2.457 64 Y HA 0.572 5.386 4.550 0.139 -0.180 0.333 64 Y C -0.651 175.304 175.900 0.093 0.000 1.119 64 Y CA -0.555 57.613 58.100 0.113 0.000 1.143 64 Y CB 3.032 41.577 38.460 0.142 0.000 1.230 64 Y HN -0.744 7.615 8.280 0.232 0.061 0.469 65 I N -0.969 119.787 120.570 0.309 0.000 2.582 65 I HA 0.418 4.791 4.170 0.100 -0.143 0.292 65 I C -1.502 174.780 176.117 0.275 0.000 1.066 65 I CA -1.293 60.118 61.300 0.185 0.000 1.053 65 I CB 3.669 41.746 38.000 0.129 0.000 1.241 65 I HN 0.771 9.119 8.210 0.401 0.102 0.421 66 V N 5.452 125.457 119.914 0.151 0.000 2.555 66 V HA 0.635 5.132 4.120 0.323 -0.184 0.302 66 V C -1.561 174.643 176.094 0.183 0.000 1.038 66 V CA -1.647 60.788 62.300 0.225 0.000 0.887 66 V CB 2.658 34.563 31.823 0.138 0.000 0.991 66 V HN 0.343 8.569 8.190 0.061 0.000 0.434 67 Y N 4.665 125.180 120.300 0.358 0.000 2.462 67 Y HA 0.801 5.768 4.550 0.330 -0.218 0.346 67 Y C -1.019 175.058 175.900 0.295 0.000 0.976 67 Y CA -1.858 56.440 58.100 0.331 0.000 1.044 67 Y CB 4.179 42.822 38.460 0.304 0.000 1.230 67 Y HN 0.632 9.234 8.280 0.536 0.000 0.455 68 L N -0.808 120.694 121.223 0.465 0.000 2.341 68 L HA 0.566 5.059 4.340 0.255 0.000 0.267 68 L C 0.709 177.756 176.870 0.294 0.000 1.009 68 L CA -1.521 53.511 54.840 0.321 0.000 0.819 68 L CB 3.661 45.902 42.059 0.302 0.000 1.323 68 L HN 0.443 8.975 8.230 0.504 0.000 0.425 69 G N -1.360 107.573 108.800 0.221 0.000 2.176 69 G HA2 -0.462 3.715 3.960 0.125 0.000 0.252 69 G HA3 -0.462 3.591 3.960 0.155 0.000 0.252 69 G C -1.406 173.601 174.900 0.178 0.000 1.024 69 G CA 0.283 45.484 45.100 0.168 0.000 0.755 69 G HN 0.541 8.950 8.290 0.199 0.000 0.507 70 R N -1.741 118.906 120.500 0.245 0.000 2.255 70 R HA 0.009 4.450 4.340 0.168 0.000 0.326 70 R C -1.609 174.870 176.300 0.298 0.000 0.986 70 R CA -0.410 55.843 56.100 0.255 0.000 0.847 70 R CB 0.956 31.453 30.300 0.328 0.000 1.111 70 R HN -0.225 8.192 8.270 0.292 0.029 0.452 71 S N 3.203 119.030 115.700 0.211 0.000 2.497 71 S HA 0.018 4.579 4.470 0.152 0.000 0.218 71 S C -0.562 174.219 174.600 0.301 0.000 1.023 71 S CA 1.345 59.656 58.200 0.186 0.000 0.913 71 S CB 1.555 64.805 63.200 0.083 0.000 0.800 71 S HN 0.571 8.970 8.310 0.148 0.000 0.505 72 R N -1.062 119.586 120.500 0.246 0.000 2.803 72 R HA 0.567 5.261 4.340 0.278 -0.187 0.276 72 R C -0.833 175.400 176.300 -0.112 0.000 0.978 72 R CA -1.121 55.063 56.100 0.141 0.000 0.939 72 R CB 2.634 32.945 30.300 0.018 0.000 1.179 72 R HN -1.082 7.293 8.270 0.175 0.000 0.472 73 L N 0.046 121.019 121.223 -0.416 0.000 2.044 73 L HA -0.123 3.530 4.340 -1.144 0.000 0.205 73 L C 1.000 177.719 176.870 -0.253 0.000 1.075 73 L CA 2.014 56.433 54.840 -0.701 0.000 0.747 73 L CB 1.018 42.641 42.059 -0.727 0.000 0.903 73 L HN 0.637 8.618 8.230 -0.224 0.115 0.435 74 N N -4.169 114.424 118.700 -0.178 0.000 2.171 74 N HA 0.144 4.786 4.740 -0.163 0.000 0.212 74 N C -0.073 175.351 175.510 -0.142 0.000 1.184 74 N CA -0.084 52.883 53.050 -0.137 0.000 0.888 74 N CB 1.678 40.118 38.487 -0.078 0.000 1.038 74 N HN 0.026 8.609 8.380 -0.170 -0.305 0.517 75 S N 0.654 116.274 115.700 -0.132 0.000 2.648 75 S HA 0.225 4.631 4.470 -0.106 0.000 0.305 75 S C -1.393 173.134 174.600 -0.122 0.000 1.094 75 S CA -1.129 57.007 58.200 -0.106 0.000 0.983 75 S CB 2.448 65.605 63.200 -0.072 0.000 1.101 75 S HN -0.199 8.032 8.310 -0.131 0.000 0.514 76 N N 0.885 119.524 118.700 -0.102 0.000 2.493 76 N HA 0.104 4.888 4.740 -0.143 -0.130 0.275 76 N C -0.498 174.985 175.510 -0.045 0.000 1.186 76 N CA 0.296 53.290 53.050 -0.094 0.000 0.978 76 N CB 1.099 39.543 38.487 -0.072 0.000 1.184 76 N HN 0.143 8.472 8.380 -0.084 0.000 0.487 77 T N 2.058 116.599 114.554 -0.022 0.000 2.829 77 T HA 0.227 4.579 4.350 0.004 0.000 0.280 77 T C -1.141 173.570 174.700 0.018 0.000 0.999 77 T CA -0.340 61.767 62.100 0.011 0.000 0.983 77 T CB 2.060 70.955 68.868 0.044 0.000 0.968 77 T HN 0.273 8.847 8.240 -0.029 -0.353 0.446 78 Q N 7.332 127.141 119.800 0.015 0.000 2.311 78 Q HA -0.157 4.192 4.340 0.015 0.000 0.272 78 Q C 0.806 176.825 176.000 0.031 0.000 1.012 78 Q CA 1.349 57.162 55.803 0.017 0.000 0.891 78 Q CB 0.371 29.116 28.738 0.010 0.000 1.201 78 Q HN 0.534 8.810 8.270 0.011 0.000 0.391 79 G N 4.714 113.536 108.800 0.036 0.000 2.213 79 G HA2 -0.325 3.659 3.960 0.040 0.000 0.226 79 G HA3 -0.325 3.663 3.960 0.046 0.000 0.226 79 G C -0.889 174.055 174.900 0.073 0.000 0.992 79 G CA -0.413 44.716 45.100 0.047 0.000 0.632 79 G HN 0.357 8.665 8.290 0.030 0.000 0.511 80 E N 0.718 120.971 120.200 0.087 0.000 2.418 80 E HA -0.083 4.504 4.350 0.168 -0.137 0.261 80 E C -0.643 176.037 176.600 0.134 0.000 1.070 80 E CA -0.044 56.444 56.400 0.147 0.000 0.931 80 E CB 0.630 30.429 29.700 0.165 0.000 0.954 80 E HN -0.601 7.726 8.360 0.068 0.073 0.439 81 M N 0.972 120.676 119.600 0.173 0.000 2.395 81 M HA 0.301 4.717 4.480 -0.106 0.000 0.307 81 M C -1.658 174.551 176.300 -0.152 0.000 1.091 81 M CA -0.656 54.625 55.300 -0.031 0.000 0.919 81 M CB 4.554 37.168 32.600 0.024 0.000 1.662 81 M HN 0.418 8.868 8.290 0.267 0.000 0.440 82 K N 3.254 123.338 120.400 -0.526 0.000 2.221 82 K HA 0.634 4.586 4.320 -0.856 -0.146 0.258 82 K C -1.367 174.671 176.600 -0.937 0.000 0.944 82 K CA -0.890 54.955 56.287 -0.736 0.000 0.823 82 K CB 2.587 34.739 32.500 -0.579 0.000 1.113 82 K HN 0.212 8.152 8.250 -0.516 0.000 0.431 83 F N 2.672 122.453 119.950 -0.282 0.000 2.613 83 F HA 0.331 4.870 4.527 -0.137 -0.094 0.314 83 F C -1.238 174.477 175.800 -0.141 0.000 1.075 83 F CA -1.156 56.745 58.000 -0.164 0.000 0.945 83 F CB 4.537 43.464 39.000 -0.122 0.000 1.310 83 F HN 0.762 8.913 8.300 -0.249 0.000 0.467 84 E N -1.100 119.156 120.200 0.093 0.000 2.232 84 E HA 0.381 4.753 4.350 0.035 0.000 0.265 84 E C -0.855 175.764 176.600 0.032 0.000 1.001 84 E CA -1.444 54.978 56.400 0.037 0.000 0.870 84 E CB 2.832 32.534 29.700 0.004 0.000 1.175 84 E HN 0.729 9.056 8.360 0.124 0.107 0.407 85 V N 1.773 121.695 119.914 0.013 0.000 2.334 85 V HA 0.031 4.226 4.120 -0.098 -0.133 0.267 85 V C -0.693 175.357 176.094 -0.074 0.000 1.040 85 V CA 0.093 62.360 62.300 -0.056 0.000 0.866 85 V CB -0.615 31.175 31.823 -0.054 0.000 1.019 85 V HN 0.655 8.870 8.190 0.041 0.000 0.468 86 E N 7.757 127.884 120.200 -0.122 0.000 2.076 86 E HA -0.290 4.015 4.350 -0.075 0.000 0.190 86 E C -1.014 175.514 176.600 -0.120 0.000 0.979 86 E CA 2.646 58.975 56.400 -0.117 0.000 0.807 86 E CB 1.229 30.833 29.700 -0.159 0.000 0.761 86 E HN 0.590 8.763 8.360 -0.160 0.091 0.454 87 N N -3.746 114.852 118.700 -0.170 0.000 2.264 87 N HA 0.233 4.925 4.740 -0.080 0.000 0.288 87 N C -2.329 173.095 175.510 -0.144 0.000 1.094 87 N CA -0.530 52.449 53.050 -0.119 0.000 0.817 87 N CB 3.531 41.975 38.487 -0.072 0.000 1.604 87 N HN -0.538 7.703 8.380 -0.231 0.000 0.473 88 L N 3.807 124.953 121.223 -0.129 0.000 2.372 88 L HA 0.506 4.801 4.340 -0.289 -0.128 0.273 88 L C -1.190 175.600 176.870 -0.132 0.000 0.989 88 L CA -0.322 54.383 54.840 -0.225 0.000 0.841 88 L CB 1.854 43.738 42.059 -0.292 0.000 1.225 88 L HN 0.384 8.563 8.230 -0.086 0.000 0.414 89 I N 7.605 128.112 120.570 -0.105 0.000 2.355 89 I HA 0.239 4.381 4.170 -0.047 0.000 0.288 89 I C -1.651 174.472 176.117 0.011 0.000 0.999 89 I CA -0.694 60.564 61.300 -0.069 0.000 1.163 89 I CB 0.783 38.682 38.000 -0.168 0.000 1.316 89 I HN 1.011 9.153 8.210 -0.114 0.000 0.454 90 L N 5.494 126.747 121.223 0.049 0.000 2.352 90 L HA 0.454 4.851 4.340 0.095 0.000 0.269 90 L C -0.706 176.298 176.870 0.224 0.000 1.034 90 L CA -1.867 53.033 54.840 0.100 0.000 0.806 90 L CB 2.209 44.288 42.059 0.034 0.000 1.244 90 L HN 0.519 8.766 8.230 0.029 0.000 0.447 91 H N 2.874 121.993 119.070 0.082 0.000 2.620 91 H HA 0.049 4.725 4.556 0.200 0.000 0.313 91 H C -0.880 174.513 175.328 0.109 0.000 1.075 91 H CA -0.176 55.872 56.048 0.000 0.000 1.397 91 H CB 1.424 30.959 29.762 -0.378 0.000 1.446 91 H HN -0.031 8.336 8.280 0.144 0.000 0.493 92 K N 7.987 128.422 120.400 0.059 0.000 2.297 92 K HA -0.008 4.411 4.320 0.167 0.000 0.286 92 K C -1.384 175.354 176.600 0.230 0.000 1.053 92 K CA 0.101 56.470 56.287 0.138 0.000 0.940 92 K CB -0.904 31.658 32.500 0.103 0.000 1.019 92 K HN 0.442 8.623 8.250 -0.115 0.000 0.475 93 D N -3.707 116.837 120.400 0.239 0.000 2.844 93 D HA -0.308 4.412 4.640 0.134 0.000 0.194 93 D C -1.917 174.502 176.300 0.198 0.000 0.922 93 D CA 0.725 54.853 54.000 0.213 0.000 0.981 93 D CB -2.431 38.522 40.800 0.255 0.000 1.033 93 D HN 0.353 8.849 8.370 0.210 0.000 0.461 94 Y N 0.705 121.092 120.300 0.144 0.000 2.411 94 Y HA -0.251 4.542 4.550 0.067 -0.202 0.333 94 Y C -0.952 175.010 175.900 0.103 0.000 1.186 94 Y CA 1.069 59.228 58.100 0.098 0.000 1.381 94 Y CB 0.876 39.389 38.460 0.089 0.000 1.273 94 Y HN -0.658 7.790 8.280 0.363 0.050 0.546 95 S N 6.147 121.332 115.700 -0.858 0.000 2.537 95 S HA 0.298 4.478 4.470 -0.482 0.000 0.270 95 S C -1.928 172.287 174.600 -0.643 0.000 1.142 95 S CA -0.795 57.054 58.200 -0.585 0.000 0.870 95 S CB 3.991 67.044 63.200 -0.244 0.000 1.112 95 S HN -0.061 7.736 8.310 -0.855 0.000 0.466 96 A N 2.151 124.727 122.820 -0.406 0.000 2.387 96 A HA 0.739 4.994 4.320 -0.432 -0.194 0.303 96 A C 0.985 178.425 177.584 -0.239 0.000 1.145 96 A CA -1.471 50.373 52.037 -0.321 0.000 0.801 96 A CB 1.625 20.557 19.000 -0.113 0.000 1.342 96 A HN 0.422 8.404 8.150 -0.280 0.000 0.440 97 L N 0.516 121.461 121.223 -0.463 0.000 2.403 97 L HA -0.467 3.591 4.340 -0.469 0.000 0.237 97 L C 0.700 176.718 176.870 -1.421 0.000 1.138 97 L CA 2.186 56.600 54.840 -0.709 0.000 0.841 97 L CB -0.370 41.277 42.059 -0.687 0.000 0.979 97 L HN 0.435 8.399 8.230 -0.444 0.000 0.435 98 A N -3.342 118.491 122.820 -1.644 0.000 2.332 98 A HA -0.005 2.075 4.320 -3.734 0.000 0.258 98 A C -1.783 175.005 177.584 -1.327 0.000 1.087 98 A CA -0.547 50.245 52.037 -2.075 0.000 0.802 98 A CB 1.782 19.962 19.000 -1.366 0.000 1.042 98 A HN -0.535 7.089 8.150 -1.135 -0.155 0.489 99 H N -0.583 117.935 119.070 -0.921 0.000 2.609 99 H HA 0.647 5.110 4.556 -0.464 -0.185 0.344 99 H C -0.620 174.432 175.328 -0.460 0.000 1.040 99 H CA -1.312 54.471 56.048 -0.442 0.000 1.216 99 H CB 2.308 32.039 29.762 -0.052 0.000 1.529 99 H HN 0.191 7.813 8.280 -1.097 0.000 0.519 100 H N 3.233 122.202 119.070 -0.168 0.000 2.479 100 H HA 0.252 4.815 4.556 0.013 0.000 0.335 100 H C 0.103 175.400 175.328 -0.052 0.000 1.142 100 H CA -0.802 55.195 56.048 -0.086 0.000 1.234 100 H CB 2.871 32.545 29.762 -0.147 0.000 1.503 100 H HN 0.835 8.829 8.280 -0.288 0.113 0.510 101 N N -0.312 118.424 118.700 0.059 0.000 2.699 101 N HA -0.372 4.207 4.740 -0.268 0.000 0.256 101 N C -1.423 173.966 175.510 -0.202 0.000 0.993 101 N CA 1.143 54.057 53.050 -0.226 0.000 0.759 101 N CB -0.814 37.443 38.487 -0.384 0.000 0.906 101 N HN 0.578 9.047 8.380 0.149 0.000 0.541 102 D N -0.964 119.378 120.400 -0.096 0.000 2.563 102 D HA 0.098 4.847 4.640 0.183 0.000 0.222 102 D C -1.977 174.209 176.300 -0.191 0.000 1.145 102 D CA -0.494 53.526 54.000 0.033 0.000 1.001 102 D CB -0.495 40.430 40.800 0.208 0.000 1.049 102 D HN 0.013 8.329 8.370 -0.090 0.000 0.515 103 I N 1.876 122.261 120.570 -0.308 0.000 2.752 103 I HA 0.798 5.052 4.170 -0.171 -0.186 0.295 103 I C -2.987 173.065 176.117 -0.108 0.000 1.219 103 I CA -1.957 59.166 61.300 -0.295 0.000 1.030 103 I CB 4.023 41.630 38.000 -0.656 0.000 1.259 103 I HN -0.547 7.452 8.210 -0.292 0.035 0.423 104 A N 6.178 129.039 122.820 0.068 0.000 2.587 104 A HA 0.923 5.558 4.320 0.322 -0.121 0.293 104 A C -2.541 175.131 177.584 0.147 0.000 1.087 104 A CA -1.455 50.677 52.037 0.159 0.000 0.692 104 A CB 4.142 23.166 19.000 0.041 0.000 1.291 104 A HN 0.629 8.733 8.150 0.054 0.079 0.407 105 L N -0.724 120.555 121.223 0.093 0.000 2.386 105 L HA 0.829 5.411 4.340 0.123 -0.168 0.271 105 L C -1.640 175.266 176.870 0.061 0.000 0.993 105 L CA -1.340 53.561 54.840 0.102 0.000 0.819 105 L CB 4.139 46.221 42.059 0.039 0.000 1.294 105 L HN 0.408 8.681 8.230 0.072 0.000 0.414 106 L N 2.037 123.298 121.223 0.064 0.000 2.349 106 L HA 0.682 5.102 4.340 -0.186 -0.191 0.278 106 L C -1.593 175.146 176.870 -0.217 0.000 0.996 106 L CA -0.931 53.831 54.840 -0.129 0.000 0.825 106 L CB 2.564 44.494 42.059 -0.215 0.000 1.243 106 L HN 0.881 9.195 8.230 0.141 0.000 0.412 107 K N 4.944 125.062 120.400 -0.469 0.000 2.211 107 K HA 0.809 4.579 4.320 -1.265 -0.208 0.275 107 K C -0.858 175.442 176.600 -0.501 0.000 1.024 107 K CA -1.427 54.290 56.287 -0.951 0.000 0.887 107 K CB 2.256 34.067 32.500 -1.148 0.000 1.084 107 K HN 0.701 8.635 8.250 -0.340 0.112 0.463 108 I N 1.127 121.415 120.570 -0.470 0.000 2.607 108 I HA 1.036 5.298 4.170 -0.176 -0.197 0.305 108 I C -1.174 174.855 176.117 -0.146 0.000 0.995 108 I CA -2.541 58.591 61.300 -0.280 0.000 1.148 108 I CB 2.859 40.576 38.000 -0.473 0.000 1.323 108 I HN 0.395 8.251 8.210 -0.589 0.000 0.461 109 R N 2.916 123.452 120.500 0.059 0.000 2.707 109 R HA 0.449 4.848 4.340 0.097 0.000 0.272 109 R C -0.574 175.834 176.300 0.180 0.000 1.011 109 R CA -1.894 54.266 56.100 0.099 0.000 0.893 109 R CB 4.443 34.735 30.300 -0.012 0.000 1.233 109 R HN 0.268 8.603 8.270 0.108 0.000 0.464 110 R N 1.091 121.608 120.500 0.028 0.000 2.212 110 R HA -0.361 4.000 4.340 0.034 0.000 0.323 110 R C -0.801 175.580 176.300 0.135 0.000 0.986 110 R CA 1.363 57.497 56.100 0.057 0.000 1.031 110 R CB -0.536 29.795 30.300 0.051 0.000 0.772 110 R HN 0.306 8.586 8.270 0.017 0.000 0.427 111 c N -1.226 117.439 118.600 0.110 0.000 2.576 111 c HA 0.102 4.734 4.570 0.103 0.000 0.394 111 c C 0.492 174.708 174.090 0.210 0.000 1.876 111 c CA -1.514 54.869 56.329 0.090 0.000 1.858 111 c CB 1.260 43.744 42.510 -0.043 0.000 1.943 111 c HN 0.129 8.400 8.230 0.068 0.000 0.479 112 A N 0.176 123.019 122.820 0.037 0.000 2.466 112 A HA -0.105 4.475 4.320 0.433 0.000 0.238 112 A C -0.831 176.830 177.584 0.129 0.000 1.074 112 A CA 0.769 52.892 52.037 0.143 0.000 0.774 112 A CB 0.710 19.692 19.000 -0.029 0.000 1.015 112 A HN 0.189 8.245 8.150 -0.156 0.000 0.498 113 Q N -0.308 119.581 119.800 0.148 0.000 2.365 113 Q HA 0.396 4.784 4.340 0.081 0.000 0.269 113 Q C -2.543 173.512 176.000 0.092 0.000 1.061 113 Q CA -3.185 52.677 55.803 0.099 0.000 0.816 113 Q CB 1.161 29.952 28.738 0.087 0.000 1.325 113 Q HN 0.008 8.395 8.270 0.195 0.000 0.446 114 P HA 0.247 4.859 4.420 0.082 -0.143 0.275 114 P C -1.389 175.950 177.300 0.064 0.000 1.227 114 P CA -0.442 62.701 63.100 0.072 0.000 0.781 114 P CB 0.975 32.714 31.700 0.065 0.000 0.906 115 S N 3.362 119.100 115.700 0.062 0.000 2.790 115 S HA 0.382 4.878 4.470 0.044 0.000 0.292 115 S C -0.661 173.963 174.600 0.040 0.000 1.197 115 S CA -1.138 57.092 58.200 0.049 0.000 0.851 115 S CB 2.270 65.502 63.200 0.053 0.000 1.217 115 S HN 0.180 8.530 8.310 0.067 0.000 0.526 116 R N -2.381 118.136 120.500 0.028 0.000 2.276 116 R HA 0.006 4.356 4.340 0.016 0.000 0.203 116 R C 0.400 176.699 176.300 -0.001 0.000 1.017 116 R CA 1.865 57.973 56.100 0.014 0.000 1.010 116 R CB -0.092 30.214 30.300 0.010 0.000 0.900 116 R HN 0.376 8.664 8.270 0.029 0.000 0.469 117 T N -4.619 109.943 114.554 0.013 0.000 3.010 117 T HA 0.178 4.509 4.350 -0.030 0.000 0.257 117 T C -0.779 173.933 174.700 0.020 0.000 1.020 117 T CA 0.188 62.291 62.100 0.005 0.000 0.938 117 T CB 1.315 70.201 68.868 0.031 0.000 1.049 117 T HN -0.388 7.826 8.240 0.029 0.044 0.522 118 I N 2.117 122.714 120.570 0.044 0.000 2.439 118 I HA 0.471 4.874 4.170 0.073 -0.189 0.283 118 I C -2.572 173.597 176.117 0.086 0.000 1.023 118 I CA -0.912 60.434 61.300 0.076 0.000 1.100 118 I CB 1.755 39.821 38.000 0.110 0.000 1.238 118 I HN -0.531 7.588 8.210 0.045 0.118 0.445 119 Q N 7.686 127.557 119.800 0.118 0.000 2.456 119 Q HA 0.425 4.857 4.340 0.154 0.000 0.284 119 Q C -2.324 173.856 176.000 0.301 0.000 1.061 119 Q CA -1.775 54.144 55.803 0.194 0.000 0.799 119 Q CB 4.818 33.690 28.738 0.223 0.000 1.445 119 Q HN 0.529 8.756 8.270 0.111 0.110 0.411 120 T N -0.420 114.290 114.554 0.261 0.000 2.881 120 T HA 0.498 5.127 4.350 0.245 -0.132 0.278 120 T C -0.761 174.078 174.700 0.231 0.000 0.982 120 T CA -2.013 60.223 62.100 0.227 0.000 0.989 120 T CB 1.365 70.305 68.868 0.121 0.000 1.058 120 T HN 0.066 8.429 8.240 0.206 0.000 0.529 121 I N -0.617 119.980 120.570 0.045 0.000 2.750 121 I HA 0.300 4.187 4.170 -0.472 0.000 0.308 121 I C -1.461 174.543 176.117 -0.188 0.000 1.016 121 I CA -2.149 58.955 61.300 -0.327 0.000 1.098 121 I CB 3.817 41.416 38.000 -0.667 0.000 1.279 121 I HN 0.071 8.321 8.210 0.066 0.000 0.454 122 C N 5.758 124.922 119.300 -0.226 0.000 2.459 122 C HA 0.245 4.659 4.460 -0.077 0.000 0.374 122 C C -0.943 173.981 174.990 -0.109 0.000 1.241 122 C CA -0.223 58.721 59.018 -0.123 0.000 2.352 122 C CB 0.771 28.447 27.740 -0.106 0.000 2.490 122 C HN -0.096 7.933 8.230 -0.334 0.000 0.583 123 L N 1.887 123.072 121.223 -0.063 0.000 2.343 123 L HA 0.324 4.638 4.340 -0.045 0.000 0.275 123 L C -0.831 176.017 176.870 -0.036 0.000 1.056 123 L CA -2.573 52.243 54.840 -0.041 0.000 0.804 123 L CB -0.138 41.909 42.059 -0.020 0.000 1.203 123 L HN 0.255 8.455 8.230 -0.050 0.000 0.440 124 P HA 0.071 4.478 4.420 -0.022 0.000 0.275 124 P C -1.198 176.097 177.300 -0.009 0.000 1.266 124 P CA -0.875 62.216 63.100 -0.015 0.000 0.793 124 P CB 0.744 32.442 31.700 -0.003 0.000 1.074 125 S N -1.462 114.237 115.700 -0.001 0.000 2.672 125 S HA 0.154 4.624 4.470 0.001 0.000 0.276 125 S C 0.317 174.922 174.600 0.007 0.000 1.207 125 S CA -0.555 57.648 58.200 0.006 0.000 1.002 125 S CB 1.464 64.674 63.200 0.016 0.000 0.998 125 S HN 0.150 8.462 8.310 0.003 0.000 0.542 126 M N 2.208 121.817 119.600 0.015 0.000 2.256 126 M HA -0.461 3.943 4.480 -0.127 0.000 0.392 126 M C -0.387 175.975 176.300 0.104 0.000 1.406 126 M CA 1.591 56.905 55.300 0.023 0.000 0.861 126 M CB -0.938 31.750 32.600 0.146 0.000 1.977 126 M HN 0.185 8.488 8.290 0.021 0.000 0.492 127 Y N -3.025 117.243 120.300 -0.054 0.000 3.769 127 Y HA -0.492 4.018 4.550 -0.066 0.000 0.214 127 Y C -1.063 174.863 175.900 0.043 0.000 1.142 127 Y CA 1.517 59.569 58.100 -0.079 0.000 1.543 127 Y CB -2.748 35.576 38.460 -0.226 0.000 1.467 127 Y HN 0.070 7.935 8.280 -0.691 0.000 0.620 128 N N 0.070 118.840 118.700 0.117 0.000 2.425 128 N HA 0.051 4.857 4.740 0.110 0.000 0.268 128 N C -1.459 174.103 175.510 0.086 0.000 0.991 128 N CA -0.256 52.852 53.050 0.096 0.000 0.931 128 N CB 1.375 39.895 38.487 0.055 0.000 1.130 128 N HN -0.530 7.840 8.380 0.060 0.047 0.493 129 D N 5.330 125.785 120.400 0.092 0.000 2.490 129 D HA 0.359 5.027 4.640 0.047 0.000 0.232 129 D C -2.297 174.023 176.300 0.033 0.000 1.053 129 D CA -1.823 52.218 54.000 0.068 0.000 0.914 129 D CB 2.235 43.099 40.800 0.106 0.000 1.431 129 D HN -0.114 8.316 8.370 0.100 0.000 0.483 130 P HA -0.014 4.388 4.420 -0.029 0.000 0.271 130 P C -1.279 176.008 177.300 -0.022 0.000 1.233 130 P CA 0.105 63.190 63.100 -0.025 0.000 0.789 130 P CB 0.859 32.532 31.700 -0.046 0.000 0.951 131 Q N -1.838 117.915 119.800 -0.078 0.000 2.260 131 Q HA 0.247 4.568 4.340 -0.031 0.000 0.238 131 Q C 0.954 176.849 176.000 -0.175 0.000 0.948 131 Q CA -1.600 54.117 55.803 -0.142 0.000 0.895 131 Q CB 1.270 29.841 28.738 -0.278 0.000 1.218 131 Q HN 0.401 8.614 8.270 -0.096 0.000 0.470 132 F N -0.781 119.157 119.950 -0.021 0.000 2.589 132 F HA -0.491 4.001 4.527 -0.058 0.000 0.352 132 F C 0.675 176.450 175.800 -0.042 0.000 1.168 132 F CA 0.537 58.512 58.000 -0.042 0.000 1.353 132 F CB 0.052 39.028 39.000 -0.041 0.000 1.116 132 F HN 0.034 8.347 8.300 0.021 0.000 0.608 133 G N 0.837 109.678 108.800 0.068 0.000 2.258 133 G HA2 -0.414 3.571 3.960 0.041 0.000 0.233 133 G HA3 -0.414 3.494 3.960 -0.087 0.000 0.233 133 G C -0.653 174.208 174.900 -0.066 0.000 1.006 133 G CA 0.041 45.132 45.100 -0.015 0.000 0.620 133 G HN 0.774 9.032 8.290 0.136 0.113 0.511 134 T N 4.720 119.224 114.554 -0.083 0.000 2.916 134 T HA -0.106 4.195 4.350 -0.082 0.000 0.303 134 T C -0.971 173.685 174.700 -0.072 0.000 1.025 134 T CA 1.819 63.871 62.100 -0.080 0.000 1.142 134 T CB 0.561 69.380 68.868 -0.081 0.000 0.947 134 T HN -0.453 7.644 8.240 -0.087 0.091 0.544 135 S N 5.007 120.666 115.700 -0.068 0.000 2.513 135 S HA 0.540 5.140 4.470 -0.077 -0.176 0.276 135 S C -0.116 174.441 174.600 -0.071 0.000 1.254 135 S CA 0.420 58.579 58.200 -0.069 0.000 1.053 135 S CB 0.780 63.946 63.200 -0.057 0.000 0.958 135 S HN 0.032 8.304 8.310 -0.064 0.000 0.491 136 c N 3.823 122.373 118.600 -0.083 0.000 2.971 136 c HA 0.547 5.147 4.570 -0.066 -0.070 0.310 136 c C -1.585 172.463 174.090 -0.070 0.000 1.285 136 c CA -1.467 54.811 56.329 -0.085 0.000 1.593 136 c CB 4.558 46.989 42.510 -0.133 0.000 2.076 136 c HN 1.016 9.191 8.230 -0.091 0.000 0.472 137 E N -0.808 119.366 120.200 -0.042 0.000 2.221 137 E HA 1.072 5.566 4.350 -0.035 -0.165 0.268 137 E C -0.950 175.649 176.600 -0.003 0.000 0.933 137 E CA -2.458 53.931 56.400 -0.019 0.000 0.809 137 E CB 2.724 32.432 29.700 0.014 0.000 1.190 137 E HN 0.814 9.153 8.360 -0.035 0.000 0.406 138 I N -5.396 115.172 120.570 -0.002 0.000 2.785 138 I HA 1.111 5.554 4.170 0.068 -0.232 0.302 138 I C -1.353 174.746 176.117 -0.031 0.000 1.069 138 I CA -2.421 58.899 61.300 0.032 0.000 1.045 138 I CB 3.799 41.848 38.000 0.081 0.000 1.236 138 I HN 0.321 8.519 8.210 -0.021 0.000 0.429 139 T N 1.878 116.395 114.554 -0.061 0.000 2.900 139 T HA 0.730 5.073 4.350 -0.262 -0.150 0.303 139 T C -1.382 173.078 174.700 -0.401 0.000 1.142 139 T CA -1.986 59.949 62.100 -0.274 0.000 1.007 139 T CB 2.369 71.028 68.868 -0.348 0.000 1.156 139 T HN -0.186 8.065 8.240 0.020 0.000 0.490 140 G N 3.054 111.502 108.800 -0.587 0.000 2.328 140 G HA2 0.276 3.799 3.960 -0.727 0.000 0.295 140 G HA3 0.276 4.293 3.960 -0.177 -0.164 0.295 140 G C -2.413 172.183 174.900 -0.508 0.000 1.413 140 G CA 0.631 45.432 45.100 -0.498 0.000 0.817 140 G HN 0.088 8.025 8.290 -0.589 0.000 0.546 141 F N -0.105 119.730 119.950 -0.192 0.000 2.647 141 F HA 0.313 4.716 4.527 -0.208 0.000 0.300 141 F C 0.621 176.196 175.800 -0.375 0.000 1.106 141 F CA -1.434 56.382 58.000 -0.306 0.000 1.313 141 F CB 0.623 39.255 39.000 -0.612 0.000 1.007 141 F HN 0.511 8.822 8.300 0.018 0.000 0.536 142 G N 0.057 108.783 108.800 -0.123 0.000 2.651 142 G HA2 0.052 3.708 3.960 -0.508 0.000 0.260 142 G HA3 0.052 4.144 3.960 -0.055 -0.165 0.260 142 G C -1.085 173.857 174.900 0.070 0.000 1.216 142 G CA -0.502 44.511 45.100 -0.145 0.000 0.913 142 G HN -0.400 8.002 8.290 -0.086 -0.164 0.535 143 K N -0.768 119.768 120.400 0.226 0.000 2.494 143 K HA -0.312 4.178 4.320 0.284 0.000 0.273 143 K C -0.259 176.409 176.600 0.114 0.000 0.970 143 K CA 1.620 58.045 56.287 0.229 0.000 0.963 143 K CB 0.293 32.922 32.500 0.216 0.000 0.913 143 K HN -0.068 8.344 8.250 0.270 0.000 0.502 144 E N -1.243 119.014 120.200 0.095 0.000 2.452 144 E HA 0.119 4.768 4.350 0.019 -0.287 0.197 144 E C -0.627 175.998 176.600 0.042 0.000 1.022 144 E CA 0.565 56.992 56.400 0.046 0.000 0.890 144 E CB 1.270 30.998 29.700 0.047 0.000 0.918 144 E HN -0.089 8.469 8.360 0.113 -0.131 0.496 145 A N -2.934 119.921 122.820 0.060 0.000 2.566 145 A HA 0.364 4.713 4.320 0.048 0.000 0.297 145 A C -0.749 176.878 177.584 0.070 0.000 1.059 145 A CA -0.649 51.421 52.037 0.055 0.000 0.691 145 A CB 1.973 21.002 19.000 0.048 0.000 1.282 145 A HN -0.785 7.417 8.150 0.077 -0.006 0.401 146 S N 2.061 117.801 115.700 0.068 0.000 2.402 146 S HA -0.311 4.213 4.470 0.089 0.000 0.233 146 S C 1.562 176.211 174.600 0.082 0.000 1.030 146 S CA 3.418 61.665 58.200 0.077 0.000 1.003 146 S CB -0.082 63.157 63.200 0.065 0.000 0.813 146 S HN 0.658 9.003 8.310 0.059 0.000 0.477 147 T N -4.318 110.282 114.554 0.077 0.000 3.118 147 T HA -0.048 4.356 4.350 0.090 0.000 0.260 147 T C 0.392 175.165 174.700 0.121 0.000 1.139 147 T CA 0.107 62.261 62.100 0.090 0.000 1.085 147 T CB -0.200 68.715 68.868 0.078 0.000 0.934 147 T HN -0.402 7.861 8.240 0.067 0.017 0.518 148 D N 2.987 123.443 120.400 0.093 0.000 2.382 148 D HA -0.064 4.606 4.640 0.051 0.000 0.240 148 D C -0.289 176.068 176.300 0.095 0.000 1.146 148 D CA 0.156 54.188 54.000 0.053 0.000 0.897 148 D CB 1.035 41.836 40.800 0.002 0.000 1.197 148 D HN -0.344 7.908 8.370 0.082 0.167 0.432 149 Y N -3.344 116.950 120.300 -0.011 0.000 2.500 149 Y HA 0.172 4.690 4.550 -0.054 0.000 0.246 149 Y C -1.636 174.186 175.900 -0.129 0.000 1.146 149 Y CA -0.639 57.428 58.100 -0.055 0.000 1.230 149 Y CB 0.442 38.879 38.460 -0.038 0.000 1.214 149 Y HN 0.028 8.051 8.280 -0.429 0.000 0.526 150 L N -1.045 119.938 121.223 -0.400 0.000 2.333 150 L HA 0.215 4.341 4.340 -0.356 0.000 0.263 150 L C -0.797 175.971 176.870 -0.169 0.000 1.014 150 L CA -1.363 53.268 54.840 -0.349 0.000 0.820 150 L CB 2.855 44.714 42.059 -0.332 0.000 1.352 150 L HN -0.862 7.057 8.230 -0.421 0.059 0.421 151 Y N -0.367 119.916 120.300 -0.027 0.000 2.419 151 Y HA 0.342 4.910 4.550 0.031 0.000 0.328 151 Y C -1.490 174.412 175.900 0.004 0.000 1.162 151 Y CA -3.633 54.472 58.100 0.008 0.000 1.174 151 Y CB -0.097 38.366 38.460 0.005 0.000 1.228 151 Y HN 0.051 8.259 8.280 -0.120 0.000 0.473 152 P HA -0.005 4.501 4.420 0.142 0.000 0.270 152 P C -1.326 176.069 177.300 0.159 0.000 1.223 152 P CA -0.498 62.721 63.100 0.199 0.000 0.785 152 P CB 1.204 33.077 31.700 0.290 0.000 0.923 153 E N -1.595 118.659 120.200 0.090 0.000 2.250 153 E HA -0.065 4.256 4.350 -0.047 0.000 0.192 153 E C -0.090 176.579 176.600 0.116 0.000 0.986 153 E CA 1.410 57.822 56.400 0.019 0.000 0.849 153 E CB 0.541 30.219 29.700 -0.036 0.000 0.797 153 E HN 0.408 8.810 8.360 0.069 0.000 0.482 154 Q N -0.952 118.942 119.800 0.157 0.000 2.256 154 Q HA 0.216 4.807 4.340 0.211 -0.125 0.257 154 Q C 0.012 176.206 176.000 0.324 0.000 0.936 154 Q CA -1.163 54.759 55.803 0.199 0.000 0.903 154 Q CB 1.333 30.017 28.738 -0.090 0.000 1.263 154 Q HN -0.508 7.808 8.270 0.123 0.028 0.440 155 L N 7.242 128.560 121.223 0.158 0.000 2.483 155 L HA -0.048 3.802 4.340 -0.816 0.000 0.276 155 L C -1.189 175.595 176.870 -0.143 0.000 1.213 155 L CA 0.989 55.611 54.840 -0.362 0.000 0.843 155 L CB 0.893 42.653 42.059 -0.498 0.000 1.107 155 L HN 0.170 8.524 8.230 0.206 0.000 0.487 156 K N 3.129 123.351 120.400 -0.298 0.000 2.400 156 K HA 0.873 5.247 4.320 -0.177 -0.160 0.246 156 K C -1.571 174.861 176.600 -0.279 0.000 0.995 156 K CA -1.784 54.361 56.287 -0.237 0.000 0.840 156 K CB 4.124 36.473 32.500 -0.252 0.000 1.293 156 K HN -0.082 7.870 8.250 -0.498 0.000 0.445 157 M N 0.113 119.582 119.600 -0.217 0.000 2.569 157 M HA 0.911 5.464 4.480 -0.179 -0.180 0.279 157 M C -2.417 173.804 176.300 -0.132 0.000 1.253 157 M CA -0.566 54.632 55.300 -0.170 0.000 0.867 157 M CB 4.894 37.405 32.600 -0.149 0.000 1.727 157 M HN 0.501 8.661 8.290 -0.217 0.000 0.467 158 T N 1.015 115.512 114.554 -0.095 0.000 2.739 158 T HA 0.459 4.931 4.350 -0.086 -0.173 0.303 158 T C -2.257 172.408 174.700 -0.058 0.000 1.389 158 T CA -1.326 60.726 62.100 -0.080 0.000 1.001 158 T CB 2.832 71.653 68.868 -0.078 0.000 1.436 158 T HN 0.329 8.521 8.240 -0.080 0.000 0.500 159 V N 2.393 122.272 119.914 -0.058 0.000 2.604 159 V HA 0.792 5.060 4.120 -0.054 -0.180 0.305 159 V C -1.539 174.515 176.094 -0.067 0.000 1.043 159 V CA -1.140 61.125 62.300 -0.057 0.000 0.888 159 V CB 2.537 34.328 31.823 -0.054 0.000 0.995 159 V HN 0.330 8.482 8.190 -0.063 0.000 0.429 160 V N 5.977 125.845 119.914 -0.076 0.000 3.130 160 V HA 0.360 4.418 4.120 -0.103 0.000 0.310 160 V C -2.518 173.513 176.094 -0.105 0.000 1.158 160 V CA -2.349 59.896 62.300 -0.092 0.000 1.029 160 V CB 5.351 37.136 31.823 -0.063 0.000 1.057 160 V HN 0.892 9.036 8.190 -0.078 0.000 0.436 161 K N 2.616 122.947 120.400 -0.114 0.000 2.203 161 K HA 0.726 5.194 4.320 -0.091 -0.203 0.251 161 K C -0.679 175.868 176.600 -0.088 0.000 0.944 161 K CA -2.235 53.995 56.287 -0.096 0.000 0.829 161 K CB 3.190 35.641 32.500 -0.083 0.000 1.125 161 K HN 0.348 8.412 8.250 -0.133 0.106 0.430 162 L N 1.686 122.867 121.223 -0.070 0.000 2.426 162 L HA 0.150 4.582 4.340 -0.089 -0.145 0.271 162 L C 0.252 177.133 176.870 0.017 0.000 1.169 162 L CA 0.373 55.182 54.840 -0.051 0.000 0.836 162 L CB 0.213 42.254 42.059 -0.031 0.000 1.112 162 L HN 0.326 8.515 8.230 -0.068 0.000 0.465 163 I N -3.492 117.074 120.570 -0.007 0.000 2.957 163 I HA 0.471 4.674 4.170 0.056 0.000 0.310 163 I C -1.342 174.721 176.117 -0.090 0.000 1.063 163 I CA -1.978 59.316 61.300 -0.011 0.000 1.033 163 I CB 3.060 41.047 38.000 -0.022 0.000 1.230 163 I HN 0.220 8.402 8.210 -0.046 0.000 0.447 164 S N -0.421 115.147 115.700 -0.221 0.000 2.614 164 S HA 0.025 4.394 4.470 -0.168 0.000 0.265 164 S C 1.006 175.462 174.600 -0.240 0.000 1.303 164 S CA -0.344 57.686 58.200 -0.284 0.000 1.000 164 S CB 1.416 64.292 63.200 -0.541 0.000 0.935 164 S HN 0.419 8.559 8.310 -0.284 0.000 0.551 165 H N 3.235 122.252 119.070 -0.088 0.000 2.357 165 H HA -0.191 4.353 4.556 -0.019 0.000 0.301 165 H C 2.376 177.649 175.328 -0.090 0.000 1.082 165 H CA 4.858 60.878 56.048 -0.047 0.000 1.342 165 H CB -0.112 29.643 29.762 -0.011 0.000 1.389 165 H HN 0.742 9.059 8.280 0.061 0.000 0.511 166 R N -0.601 119.887 120.500 -0.020 0.000 2.096 166 R HA -0.335 3.981 4.340 -0.040 0.000 0.240 166 R C 2.265 178.457 176.300 -0.180 0.000 1.139 166 R CA 3.157 59.206 56.100 -0.086 0.000 0.952 166 R CB -0.779 29.452 30.300 -0.115 0.000 0.854 166 R HN 0.387 8.650 8.270 -0.010 0.000 0.436 167 E N -1.199 118.844 120.200 -0.262 0.000 2.072 167 E HA -0.287 3.794 4.350 -0.449 0.000 0.191 167 E C 2.086 178.292 176.600 -0.656 0.000 0.985 167 E CA 2.741 58.876 56.400 -0.441 0.000 0.801 167 E CB -0.049 29.432 29.700 -0.365 0.000 0.750 167 E HN -0.638 7.571 8.360 -0.251 0.000 0.452 168 c N -1.015 117.387 118.600 -0.330 0.000 2.435 168 c HA -0.281 4.251 4.570 -0.063 0.000 0.279 168 c C 0.168 174.243 174.090 -0.025 0.000 1.321 168 c CA 1.844 58.104 56.329 -0.115 0.000 1.752 168 c CB -1.013 41.521 42.510 0.041 0.000 1.959 168 c HN -0.184 7.908 8.230 -0.229 0.000 0.500 169 Q N -0.286 119.490 119.800 -0.040 0.000 2.844 169 Q HA 0.172 4.764 4.340 0.127 -0.176 0.235 169 Q C 0.637 176.627 176.000 -0.017 0.000 1.336 169 Q CA -0.837 54.990 55.803 0.040 0.000 1.026 169 Q CB -1.813 26.965 28.738 0.068 0.000 1.513 169 Q HN 0.085 8.286 8.270 -0.077 0.022 0.577 170 H N -0.435 118.692 119.070 0.095 0.000 2.617 170 H HA -0.437 4.135 4.556 0.026 0.000 0.322 170 H C -0.294 175.068 175.328 0.057 0.000 0.935 170 H CA 1.948 58.036 56.048 0.067 0.000 1.114 170 H CB -1.189 28.601 29.762 0.046 0.000 1.366 170 H HN 0.285 8.860 8.280 0.492 0.000 0.441 171 Y N -1.082 118.982 120.300 -0.393 0.000 2.845 171 Y HA 0.363 4.782 4.550 -0.584 -0.220 0.144 171 Y C 0.684 176.334 175.900 -0.416 0.000 0.890 171 Y CA -0.532 57.253 58.100 -0.525 0.000 1.725 171 Y CB 1.631 39.813 38.460 -0.463 0.000 1.172 171 Y HN -0.482 7.798 8.280 0.000 0.000 0.385 172 Y N -5.169 115.250 120.300 0.197 0.000 2.527 172 Y HA 0.077 4.726 4.550 0.165 0.000 0.247 172 Y C 0.059 176.047 175.900 0.147 0.000 1.138 172 Y CA -0.728 57.481 58.100 0.181 0.000 1.228 172 Y CB 1.457 40.069 38.460 0.253 0.000 1.252 172 Y HN -0.258 8.134 8.280 0.186 0.000 0.531 173 G N 0.197 109.134 108.800 0.228 0.000 2.582 173 G HA2 -0.506 3.690 3.960 0.115 0.000 0.288 173 G HA3 -0.506 3.541 3.960 0.145 0.000 0.288 173 G C 0.407 175.409 174.900 0.169 0.000 1.247 173 G CA 1.219 46.414 45.100 0.159 0.000 0.972 173 G HN -0.642 7.753 8.290 0.176 0.000 0.557 174 S N 1.783 117.561 115.700 0.131 0.000 2.660 174 S HA -0.137 4.407 4.470 0.122 0.000 0.228 174 S C 0.547 175.234 174.600 0.144 0.000 0.966 174 S CA 1.316 59.589 58.200 0.120 0.000 0.940 174 S CB -0.828 62.419 63.200 0.078 0.000 0.773 174 S HN 0.279 8.655 8.310 0.110 0.000 0.535 175 E N -0.597 119.710 120.200 0.179 0.000 2.204 175 E HA -0.198 4.213 4.350 0.102 0.000 0.194 175 E C -0.342 176.401 176.600 0.239 0.000 0.989 175 E CA 1.809 58.304 56.400 0.158 0.000 0.824 175 E CB 0.381 30.165 29.700 0.141 0.000 0.756 175 E HN -0.556 7.832 8.360 0.208 0.096 0.477 176 V N -0.417 119.671 119.914 0.291 0.000 2.465 176 V HA -0.042 4.279 4.120 0.335 0.000 0.279 176 V C -0.589 175.646 176.094 0.236 0.000 1.045 176 V CA 0.418 62.894 62.300 0.293 0.000 0.938 176 V CB 0.413 32.407 31.823 0.286 0.000 0.986 176 V HN -0.902 7.430 8.190 0.286 0.029 0.467 177 T N 2.875 117.562 114.554 0.223 0.000 2.919 177 T HA 0.320 4.749 4.350 0.132 0.000 0.282 177 T C 1.040 175.809 174.700 0.116 0.000 1.020 177 T CA -1.875 60.322 62.100 0.161 0.000 0.994 177 T CB 1.930 70.905 68.868 0.178 0.000 1.180 177 T HN -0.327 8.053 8.240 0.232 0.000 0.566 178 T N -4.886 109.668 114.554 -0.000 0.000 3.007 178 T HA -0.199 3.872 4.350 -0.465 0.000 0.270 178 T C 1.094 175.733 174.700 -0.101 0.000 1.107 178 T CA 2.479 64.484 62.100 -0.158 0.000 1.118 178 T CB -0.339 68.477 68.868 -0.087 0.000 0.889 178 T HN 0.185 8.437 8.240 0.019 0.000 0.506 179 K N 0.586 120.999 120.400 0.023 0.000 2.458 179 K HA 0.060 4.315 4.320 -0.109 0.000 0.194 179 K C -1.305 175.384 176.600 0.149 0.000 1.024 179 K CA 0.359 56.675 56.287 0.048 0.000 1.108 179 K CB -0.102 32.478 32.500 0.135 0.000 0.846 179 K HN -0.569 7.673 8.250 0.075 0.053 0.518 180 M N -2.441 117.250 119.600 0.150 0.000 2.727 180 M HA 0.778 5.516 4.480 0.160 -0.163 0.300 180 M C -1.687 174.721 176.300 0.180 0.000 1.246 180 M CA -1.053 54.347 55.300 0.167 0.000 0.835 180 M CB 5.355 38.056 32.600 0.168 0.000 1.755 180 M HN -0.532 7.660 8.290 0.155 0.190 0.473 181 L N -3.415 117.868 121.223 0.099 0.000 2.409 181 L HA 0.476 4.732 4.340 -0.139 0.000 0.262 181 L C -2.039 174.851 176.870 0.034 0.000 0.992 181 L CA -1.217 53.623 54.840 -0.001 0.000 0.817 181 L CB 4.994 47.052 42.059 -0.003 0.000 1.350 181 L HN 0.250 8.548 8.230 0.112 0.000 0.411 182 c N -0.263 118.309 118.600 -0.047 0.000 2.561 182 c HA 1.091 5.964 4.570 0.137 -0.222 0.319 182 c C -1.298 172.808 174.090 0.026 0.000 1.198 182 c CA -1.444 54.913 56.329 0.046 0.000 1.665 182 c CB 2.887 45.413 42.510 0.027 0.000 2.258 182 c HN 0.820 8.951 8.230 -0.165 0.000 0.493 183 A N 1.709 124.594 122.820 0.107 0.000 2.520 183 A HA 1.049 5.497 4.320 -0.047 -0.156 0.298 183 A C -2.692 174.913 177.584 0.034 0.000 1.051 183 A CA -0.871 51.167 52.037 0.000 0.000 0.690 183 A CB 3.505 22.409 19.000 -0.160 0.000 1.281 183 A HN 0.568 8.855 8.150 0.228 0.000 0.402 184 A N 1.101 123.870 122.820 -0.085 0.000 4.431 184 A HA 0.376 4.643 4.320 -0.089 0.000 0.247 184 A C -0.473 176.925 177.584 -0.310 0.000 0.974 184 A CA -0.103 51.812 52.037 -0.204 0.000 0.633 184 A CB 1.806 20.553 19.000 -0.422 0.000 1.698 184 A HN 0.672 8.754 8.150 -0.114 0.000 0.843 185 Q N -0.776 118.841 119.800 -0.305 0.000 2.145 185 Q HA -0.455 3.888 4.340 0.005 0.000 0.232 185 Q C -0.780 175.231 176.000 0.018 0.000 0.939 185 Q CA 1.187 56.930 55.803 -0.100 0.000 1.016 185 Q CB -1.096 27.629 28.738 -0.022 0.000 1.449 185 Q HN 0.542 8.654 8.270 -0.263 0.000 0.595 186 W N -8.247 113.044 121.300 -0.016 0.000 6.170 186 W HA -0.268 4.376 4.660 -0.026 0.000 0.394 186 W C -0.654 175.853 176.519 -0.021 0.000 1.480 186 W CA 0.100 57.429 57.345 -0.026 0.000 1.027 186 W CB -2.723 26.712 29.460 -0.042 0.000 2.638 186 W HN 0.036 7.757 8.180 -0.764 0.000 1.547 187 K N -3.335 117.111 120.400 0.077 0.000 2.262 187 K HA 0.150 4.513 4.320 0.072 0.000 0.200 187 K C 0.291 176.905 176.600 0.024 0.000 1.058 187 K CA 0.235 56.550 56.287 0.048 0.000 0.974 187 K CB 1.550 34.058 32.500 0.012 0.000 0.910 187 K HN -0.060 8.499 8.250 -0.009 -0.315 0.484 188 T N -1.103 113.450 114.554 -0.002 0.000 2.924 188 T HA 0.187 4.670 4.350 -0.005 -0.137 0.291 188 T C -2.363 172.341 174.700 0.006 0.000 1.045 188 T CA -1.101 60.992 62.100 -0.011 0.000 1.015 188 T CB 2.491 71.334 68.868 -0.042 0.000 1.103 188 T HN -0.716 7.659 8.240 -0.025 -0.150 0.496 189 D N 2.801 123.210 120.400 0.016 0.000 2.769 189 D HA 0.165 4.834 4.640 0.048 0.000 0.309 189 D C -2.671 173.652 176.300 0.038 0.000 1.315 189 D CA -0.778 53.249 54.000 0.044 0.000 0.780 189 D CB 2.809 43.654 40.800 0.076 0.000 1.312 189 D HN -0.307 8.064 8.370 0.001 0.000 0.437 190 A N -1.579 121.274 122.820 0.056 0.000 2.257 190 A HA 0.264 4.690 4.320 0.028 -0.089 0.289 190 A C -2.025 175.580 177.584 0.036 0.000 1.095 190 A CA -0.963 51.098 52.037 0.040 0.000 0.836 190 A CB 2.075 21.096 19.000 0.034 0.000 1.111 190 A HN 0.291 8.486 8.150 0.075 0.000 0.497 191 c N -3.202 115.423 118.600 0.043 0.000 3.314 191 c HA 0.219 4.829 4.570 0.068 0.000 0.344 191 c C -1.435 172.710 174.090 0.092 0.000 1.461 191 c CA -0.837 55.534 56.329 0.070 0.000 1.249 191 c CB 3.364 45.923 42.510 0.080 0.000 1.632 191 c HN 0.088 8.603 8.230 0.038 -0.263 0.452 192 Q N 1.940 121.820 119.800 0.132 0.000 2.304 192 Q HA -0.328 4.109 4.340 0.162 0.000 0.301 192 Q C 0.776 176.896 176.000 0.200 0.000 1.063 192 Q CA 2.259 58.171 55.803 0.181 0.000 0.947 192 Q CB 0.715 29.585 28.738 0.220 0.000 1.201 192 Q HN 0.639 8.986 8.270 0.128 0.000 0.389 193 G N 6.226 115.114 108.800 0.146 0.000 2.254 193 G HA2 -0.367 3.589 3.960 -0.007 0.000 0.225 193 G HA3 -0.367 3.326 3.960 -0.445 0.000 0.225 193 G C 0.629 175.531 174.900 0.004 0.000 1.003 193 G CA 0.800 45.855 45.100 -0.075 0.000 0.622 193 G HN 0.849 9.235 8.290 0.160 0.000 0.507 194 D N 1.244 121.671 120.400 0.045 0.000 2.348 194 D HA 0.047 4.754 4.640 0.111 0.000 0.211 194 D C 0.135 176.488 176.300 0.088 0.000 0.998 194 D CA 0.906 54.952 54.000 0.076 0.000 0.873 194 D CB 0.379 41.206 40.800 0.045 0.000 0.925 194 D HN 0.248 8.453 8.370 0.057 0.199 0.524 195 S N -0.957 114.782 115.700 0.064 0.000 2.561 195 S HA -0.558 4.089 4.470 0.067 -0.137 0.294 195 S C 1.093 175.672 174.600 -0.034 0.000 1.294 195 S CA 2.753 60.975 58.200 0.038 0.000 1.055 195 S CB 0.271 63.494 63.200 0.038 0.000 0.819 195 S HN -0.394 7.912 8.310 0.075 0.049 0.503 196 G N 4.023 112.802 108.800 -0.035 0.000 2.284 196 G HA2 -0.473 3.523 3.960 -0.045 0.000 0.247 196 G HA3 -0.473 3.555 3.960 -0.100 -0.128 0.247 196 G C -0.020 174.922 174.900 0.070 0.000 1.012 196 G CA 0.214 45.292 45.100 -0.035 0.000 0.618 196 G HN 0.780 9.070 8.290 -0.001 0.000 0.521 197 G N 1.156 110.047 108.800 0.151 0.000 2.651 197 G HA2 0.239 4.377 3.960 0.297 0.000 0.260 197 G HA3 0.239 4.426 3.960 0.378 0.000 0.260 197 G C -2.638 172.410 174.900 0.248 0.000 1.216 197 G CA -1.689 43.581 45.100 0.284 0.000 0.913 197 G HN -0.456 7.804 8.290 0.133 0.110 0.535 198 P HA 0.391 5.051 4.420 0.169 -0.139 0.286 198 P C -1.952 175.447 177.300 0.165 0.000 1.261 198 P CA -1.242 61.987 63.100 0.214 0.000 0.821 198 P CB 1.841 33.689 31.700 0.246 0.000 1.013 199 L N 3.642 124.910 121.223 0.075 0.000 2.318 199 L HA 0.593 5.068 4.340 -0.048 -0.163 0.277 199 L C -1.755 175.072 176.870 -0.073 0.000 1.008 199 L CA -1.076 53.724 54.840 -0.068 0.000 0.846 199 L CB 1.849 43.725 42.059 -0.305 0.000 1.220 199 L HN 0.159 8.428 8.230 0.065 0.000 0.423 200 V N 8.681 128.564 119.914 -0.052 0.000 2.459 200 V HA 0.827 5.107 4.120 -0.123 -0.235 0.295 200 V C -1.162 174.885 176.094 -0.078 0.000 1.029 200 V CA -1.455 60.797 62.300 -0.081 0.000 0.874 200 V CB 2.275 34.073 31.823 -0.040 0.000 0.985 200 V HN 0.867 9.043 8.190 -0.023 0.000 0.438 201 c N 5.673 124.216 118.600 -0.096 0.000 2.802 201 c HA 0.447 4.977 4.570 -0.065 0.000 0.307 201 c C -1.165 172.881 174.090 -0.074 0.000 1.222 201 c CA -1.537 54.745 56.329 -0.078 0.000 1.580 201 c CB 3.881 46.341 42.510 -0.084 0.000 2.119 201 c HN 0.879 9.040 8.230 -0.115 0.000 0.479 202 S N 1.704 117.370 115.700 -0.056 0.000 2.537 202 S HA 0.601 5.161 4.470 -0.061 -0.127 0.275 202 S C -0.696 173.874 174.600 -0.049 0.000 1.272 202 S CA -0.378 57.792 58.200 -0.050 0.000 1.050 202 S CB 0.542 63.722 63.200 -0.033 0.000 0.961 202 S HN 0.443 8.723 8.310 -0.050 0.000 0.496 203 L N 3.199 124.393 121.223 -0.048 0.000 2.436 203 L HA 0.335 4.654 4.340 -0.036 0.000 0.268 203 L C -0.575 176.276 176.870 -0.032 0.000 0.974 203 L CA -0.151 54.665 54.840 -0.038 0.000 0.826 203 L CB 3.306 45.342 42.059 -0.038 0.000 1.291 203 L HN 0.742 8.831 8.230 -0.052 0.109 0.406 204 Q N 4.619 124.405 119.800 -0.025 0.000 2.434 204 Q HA -0.335 3.994 4.340 -0.017 0.000 0.299 204 Q C -0.585 175.404 176.000 -0.019 0.000 1.286 204 Q CA 1.122 56.913 55.803 -0.019 0.000 0.872 204 Q CB -1.491 27.238 28.738 -0.015 0.000 1.193 204 Q HN 0.979 9.234 8.270 -0.025 0.000 0.466 205 G N -5.763 103.025 108.800 -0.021 0.000 2.205 205 G HA2 -0.410 3.542 3.960 -0.015 0.000 0.261 205 G HA3 -0.410 3.543 3.960 -0.012 0.000 0.261 205 G C -0.950 173.939 174.900 -0.019 0.000 0.980 205 G CA -0.139 44.951 45.100 -0.016 0.000 0.632 205 G HN 0.064 8.324 8.290 -0.023 0.017 0.533 206 R N 0.072 120.554 120.500 -0.031 0.000 2.668 206 R HA 0.324 4.645 4.340 -0.032 0.000 0.279 206 R C -1.052 175.205 176.300 -0.072 0.000 0.976 206 R CA -1.727 54.347 56.100 -0.044 0.000 0.978 206 R CB 1.876 32.144 30.300 -0.052 0.000 1.133 206 R HN 0.164 8.227 8.270 -0.032 0.188 0.484 207 M N 2.582 122.122 119.600 -0.100 0.000 2.143 207 M HA 0.132 4.672 4.480 -0.115 -0.129 0.348 207 M C -0.275 175.879 176.300 -0.243 0.000 1.375 207 M CA -1.334 53.869 55.300 -0.161 0.000 1.124 207 M CB -0.981 31.500 32.600 -0.198 0.000 1.669 207 M HN 0.488 8.728 8.290 -0.083 0.000 0.469 208 T N 5.840 120.275 114.554 -0.199 0.000 2.885 208 T HA 0.410 4.797 4.350 -0.207 -0.161 0.285 208 T C -1.474 173.111 174.700 -0.190 0.000 1.019 208 T CA -0.678 61.312 62.100 -0.184 0.000 1.010 208 T CB 2.757 71.561 68.868 -0.107 0.000 1.022 208 T HN 0.958 8.996 8.240 -0.156 0.109 0.466 209 L N 5.798 126.915 121.223 -0.177 0.000 2.385 209 L HA 0.251 4.614 4.340 -0.147 -0.112 0.285 209 L C -0.460 176.371 176.870 -0.065 0.000 1.125 209 L CA -0.516 54.246 54.840 -0.130 0.000 0.890 209 L CB -1.063 40.931 42.059 -0.109 0.000 1.251 209 L HN 0.384 8.512 8.230 -0.169 0.000 0.445 210 T N 6.975 121.488 114.554 -0.068 0.000 3.009 210 T HA 0.058 4.395 4.350 -0.021 0.000 0.258 210 T C -0.021 174.669 174.700 -0.018 0.000 1.063 210 T CA 3.437 65.510 62.100 -0.044 0.000 1.139 210 T CB 0.982 69.805 68.868 -0.076 0.000 0.890 210 T HN 0.185 8.371 8.240 -0.091 0.000 0.471 211 G N -2.137 106.648 108.800 -0.024 0.000 2.695 211 G HA2 0.646 4.860 3.960 0.085 0.000 0.290 211 G HA3 0.646 4.624 3.960 0.030 0.000 0.290 211 G C -3.375 171.611 174.900 0.143 0.000 1.410 211 G CA -0.450 44.685 45.100 0.059 0.000 0.844 211 G HN -0.594 7.667 8.290 -0.048 0.000 0.478 212 I N -0.805 119.892 120.570 0.211 0.000 2.436 212 I HA 0.556 5.035 4.170 0.183 -0.199 0.289 212 I C -0.332 175.915 176.117 0.215 0.000 1.010 212 I CA -1.332 60.075 61.300 0.179 0.000 1.098 212 I CB 3.592 41.634 38.000 0.070 0.000 1.266 212 I HN -0.389 7.950 8.210 0.214 0.000 0.434 213 V N 7.948 127.976 119.914 0.189 0.000 2.509 213 V HA -0.279 3.510 4.120 -0.551 0.000 0.297 213 V C -1.155 174.898 176.094 -0.069 0.000 1.014 213 V CA 2.317 64.561 62.300 -0.093 0.000 1.127 213 V CB -1.097 30.733 31.823 0.013 0.000 0.925 213 V HN 0.639 8.960 8.190 0.219 0.000 0.480 214 S N 7.652 123.247 115.700 -0.175 0.000 3.066 214 S HA 0.349 4.947 4.470 0.213 0.000 0.235 214 S C -1.402 173.311 174.600 0.188 0.000 0.995 214 S CA 1.106 59.361 58.200 0.092 0.000 0.835 214 S CB 2.460 65.754 63.200 0.156 0.000 0.814 214 S HN 0.046 8.062 8.310 -0.489 0.000 0.594 215 W N -3.697 117.519 121.300 -0.141 0.000 2.923 215 W HA 0.278 4.889 4.660 -0.082 0.000 0.373 215 W C -2.701 173.721 176.519 -0.162 0.000 1.205 215 W CA -1.199 56.074 57.345 -0.121 0.000 1.180 215 W CB 1.149 30.545 29.460 -0.107 0.000 1.477 215 W HN -0.384 7.529 8.180 -0.445 0.000 0.581 216 G N -3.138 105.751 108.800 0.148 0.000 2.411 216 G HA2 0.102 3.943 3.960 -0.198 0.000 0.295 216 G HA3 0.102 4.053 3.960 -0.015 0.000 0.295 216 G C -2.467 172.572 174.900 0.231 0.000 1.542 216 G CA 0.358 45.479 45.100 0.035 0.000 0.814 216 G HN -0.147 8.363 8.290 0.367 0.000 0.557 220 c N 0.683 119.326 118.600 0.072 0.000 2.551 220 c HA 0.121 4.740 4.570 0.082 0.000 0.332 220 c C -0.479 173.657 174.090 0.077 0.000 1.139 220 c CA -0.618 55.756 56.329 0.076 0.000 1.328 220 c CB 1.107 43.660 42.510 0.071 0.000 1.903 220 c HN 0.243 8.510 8.230 0.061 0.000 0.459 221 A N 4.137 127.020 122.820 0.105 0.000 2.667 221 A HA -0.371 4.072 4.320 0.205 0.000 0.298 221 A C -1.812 175.849 177.584 0.127 0.000 1.483 221 A CA 0.948 53.072 52.037 0.144 0.000 0.738 221 A CB -1.548 17.512 19.000 0.101 0.000 1.067 221 A HN 0.637 9.196 8.150 0.110 -0.342 0.451 222 L N -2.586 118.687 121.223 0.084 0.000 2.665 222 L HA 0.036 4.339 4.340 -0.062 0.000 0.201 222 L C 1.017 177.698 176.870 -0.315 0.000 1.805 222 L CA -0.938 53.858 54.840 -0.074 0.000 3.015 222 L CB 0.766 42.767 42.059 -0.098 0.000 2.866 222 L HN -0.645 7.651 8.230 0.111 0.000 0.765 223 D N -4.155 114.877 120.400 -2.280 0.000 3.044 223 D HA -0.352 3.033 4.640 -2.092 0.000 0.205 223 D C -1.037 174.453 176.300 -1.349 0.000 1.166 223 D CA 2.064 55.003 54.000 -1.769 0.000 0.701 223 D CB -1.143 38.979 40.800 -1.130 0.000 1.028 223 D HN 0.236 6.135 8.370 -4.119 0.000 0.396 224 K N -3.227 116.653 120.400 -0.867 0.000 2.679 224 K HA 0.539 4.322 4.320 -0.896 0.000 0.188 224 K C -2.352 174.244 176.600 -0.006 0.000 1.055 224 K CA -3.875 52.122 56.287 -0.483 0.000 1.006 224 K CB 0.291 32.659 32.500 -0.221 0.000 1.317 224 K HN -0.519 7.155 8.250 -0.960 0.000 0.584 225 P HA -0.078 4.555 4.420 0.355 0.000 0.271 225 P C -0.776 176.650 177.300 0.209 0.000 1.244 225 P CA -0.244 63.029 63.100 0.288 0.000 0.793 225 P CB 1.066 32.938 31.700 0.287 0.000 0.984 226 G N -2.455 106.424 108.800 0.133 0.000 2.420 226 G HA2 0.449 4.311 3.960 -0.164 0.000 0.284 226 G HA3 0.449 4.364 3.960 -0.074 0.000 0.284 226 G C -1.918 172.867 174.900 -0.192 0.000 1.177 226 G CA -0.993 44.055 45.100 -0.086 0.000 0.841 226 G HN -0.025 8.375 8.290 0.184 0.000 0.527 227 V N 2.633 122.148 119.914 -0.664 0.000 2.513 227 V HA 0.847 5.012 4.120 -0.241 -0.190 0.299 227 V C -0.860 174.821 176.094 -0.688 0.000 1.035 227 V CA -1.333 60.553 62.300 -0.690 0.000 0.889 227 V CB 2.277 33.139 31.823 -1.601 0.000 0.988 227 V HN 0.629 8.337 8.190 -0.804 0.000 0.440 228 Y N 4.409 124.585 120.300 -0.208 0.000 2.536 228 Y HA 0.608 5.262 4.550 -0.058 -0.139 0.347 228 Y C 0.227 176.116 175.900 -0.018 0.000 1.000 228 Y CA -2.273 55.779 58.100 -0.080 0.000 1.051 228 Y CB 3.727 42.155 38.460 -0.052 0.000 1.259 228 Y HN 1.100 9.357 8.280 0.132 0.103 0.468 229 T N 3.859 118.500 114.554 0.146 0.000 2.901 229 T HA -0.029 4.404 4.350 0.137 0.000 0.301 229 T C -0.703 174.088 174.700 0.152 0.000 1.012 229 T CA 1.833 63.994 62.100 0.102 0.000 1.135 229 T CB 0.534 69.364 68.868 -0.063 0.000 0.936 229 T HN 0.358 8.678 8.240 0.134 0.000 0.539 230 R N 8.063 128.692 120.500 0.214 0.000 2.608 230 R HA 0.101 4.503 4.340 0.104 0.000 0.277 230 R C 0.992 177.463 176.300 0.285 0.000 1.341 230 R CA -0.690 55.502 56.100 0.153 0.000 1.199 230 R CB -0.451 29.836 30.300 -0.023 0.000 1.156 230 R HN 0.100 8.538 8.270 0.280 0.000 0.558 231 V N 7.380 127.420 119.914 0.211 0.000 2.317 231 V HA -0.589 3.719 4.120 0.314 0.000 0.251 231 V C 1.405 177.622 176.094 0.206 0.000 1.065 231 V CA 4.061 66.499 62.300 0.229 0.000 1.049 231 V CB -0.228 31.659 31.823 0.106 0.000 0.651 231 V HN 0.097 8.369 8.190 0.137 0.000 0.450 232 S N 0.143 115.922 115.700 0.132 0.000 2.419 232 S HA -0.370 4.089 4.470 -0.018 0.000 0.235 232 S C 1.489 175.973 174.600 -0.193 0.000 1.019 232 S CA 3.494 61.712 58.200 0.030 0.000 0.982 232 S CB -0.231 63.036 63.200 0.112 0.000 0.789 232 S HN 0.260 8.630 8.310 0.129 0.017 0.490 233 H N 0.461 119.340 119.070 -0.318 0.000 2.539 233 H HA 0.077 3.890 4.556 -1.238 0.000 0.267 233 H C 0.807 175.744 175.328 -0.653 0.000 0.982 233 H CA 1.553 57.216 56.048 -0.642 0.000 1.146 233 H CB -0.280 29.254 29.762 -0.380 0.000 1.382 233 H HN -0.253 8.028 8.280 0.244 0.146 0.577 234 F N -2.287 117.650 119.950 -0.021 0.000 2.661 234 F HA 0.144 4.749 4.527 0.130 0.000 0.306 234 F C -0.178 175.707 175.800 0.141 0.000 1.094 234 F CA 0.077 58.135 58.000 0.098 0.000 1.254 234 F CB 0.496 39.566 39.000 0.117 0.000 1.040 234 F HN 0.322 8.542 8.300 0.191 0.195 0.562 235 L N 1.922 123.215 121.223 0.118 0.000 2.043 235 L HA -0.282 4.133 4.340 0.125 0.000 0.212 235 L C -0.607 176.331 176.870 0.113 0.000 1.075 235 L CA 5.428 60.321 54.840 0.088 0.000 0.752 235 L CB -3.149 38.899 42.059 -0.018 0.000 0.891 235 L HN -0.492 7.664 8.230 -0.034 0.054 0.432 236 P HA -0.194 4.263 4.420 0.061 0.000 0.215 236 P C 1.809 179.219 177.300 0.184 0.000 1.153 236 P CA 3.126 66.296 63.100 0.118 0.000 0.853 236 P CB -0.489 31.285 31.700 0.122 0.000 0.788 237 W N -1.193 120.191 121.300 0.141 0.000 2.355 237 W HA -0.282 4.494 4.660 0.192 0.000 0.309 237 W C 1.724 178.368 176.519 0.209 0.000 1.206 237 W CA 3.981 61.464 57.345 0.231 0.000 1.284 237 W CB -0.117 29.595 29.460 0.420 0.000 1.145 237 W HN -0.910 7.549 8.180 0.465 0.000 0.502 238 I N -0.470 120.275 120.570 0.291 0.000 2.127 238 I HA -0.716 3.323 4.170 -0.218 0.000 0.241 238 I C 2.203 178.208 176.117 -0.187 0.000 1.075 238 I CA 4.623 65.910 61.300 -0.022 0.000 1.334 238 I CB -0.352 37.700 38.000 0.086 0.000 1.040 238 I HN 0.274 8.773 8.210 0.483 0.000 0.405 239 R N -0.623 119.816 120.500 -0.103 0.000 2.094 239 R HA -0.373 3.860 4.340 -0.178 0.000 0.239 239 R C 3.570 179.727 176.300 -0.237 0.000 1.137 239 R CA 3.368 59.377 56.100 -0.152 0.000 0.943 239 R CB -0.179 30.074 30.300 -0.078 0.000 0.850 239 R HN 0.198 8.463 8.270 -0.009 0.000 0.433 240 S N -0.956 114.591 115.700 -0.255 0.000 2.400 240 S HA -0.278 3.998 4.470 -0.322 0.000 0.234 240 S C 1.076 175.272 174.600 -0.673 0.000 1.049 240 S CA 3.099 61.035 58.200 -0.440 0.000 1.039 240 S CB -0.068 62.807 63.200 -0.542 0.000 0.856 240 S HN 0.311 8.417 8.310 -0.158 0.109 0.465 241 H N -3.383 115.374 119.070 -0.523 0.000 2.705 241 H HA 0.199 4.521 4.556 -0.390 0.000 0.269 241 H C -0.090 174.812 175.328 -0.710 0.000 0.998 241 H CA 0.238 55.944 56.048 -0.569 0.000 1.193 241 H CB 1.217 30.535 29.762 -0.739 0.000 1.485 241 H HN -0.508 7.373 8.280 -0.441 0.134 0.521 242 T N 3.069 117.265 114.554 -0.598 0.000 3.331 242 T HA 0.172 3.995 4.350 -0.879 0.000 0.381 242 T C -1.837 172.665 174.700 -0.330 0.000 1.656 242 T CA 0.099 61.766 62.100 -0.723 0.000 1.453 242 T CB -0.593 67.754 68.868 -0.868 0.000 1.066 242 T HN -0.039 7.796 8.240 -0.469 0.123 0.655 243 K N 0.000 120.281 120.400 -0.199 0.000 2.780 243 K HA 0.000 4.259 4.320 -0.102 0.000 0.191 243 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 243 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 243 K HN 0.000 8.147 8.250 -0.172 0.000 0.543