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 1gjb_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LMSPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTICLPS MYNDPQFGTS cEITGFGKEA STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 4.150 4.170 -0.034 0.000 0.288 16 I C 0.000 176.083 176.117 -0.057 0.000 1.063 16 I CA 0.000 61.261 61.300 -0.064 0.000 1.566 16 I CB 0.000 37.926 38.000 -0.122 0.000 1.214 17 I N 2.765 123.311 120.570 -0.039 0.000 2.404 17 I HA 0.460 4.749 4.170 -0.030 -0.137 0.293 17 I C 0.435 176.519 176.117 -0.055 0.000 0.992 17 I CA -2.567 58.716 61.300 -0.028 0.000 1.149 17 I CB 0.231 38.235 38.000 0.006 0.000 1.315 17 I HN -0.133 8.059 8.210 -0.030 0.000 0.446 18 G N 4.247 113.004 108.800 -0.072 0.000 2.642 18 G HA2 -0.356 3.557 3.960 -0.078 0.000 0.231 18 G HA3 -0.356 3.564 3.960 -0.066 0.000 0.231 18 G C -1.173 173.641 174.900 -0.143 0.000 1.338 18 G CA -0.249 44.799 45.100 -0.086 0.000 0.883 18 G HN 0.270 8.520 8.290 -0.066 0.000 0.570 19 G N 0.314 109.034 108.800 -0.134 0.000 2.710 19 G HA2 -0.400 3.483 3.960 -0.132 0.000 0.668 19 G HA3 -0.400 3.500 3.960 -0.202 -0.061 0.668 19 G C -1.460 173.312 174.900 -0.215 0.000 1.320 19 G CA -0.411 44.586 45.100 -0.171 0.000 0.860 19 G HN -0.159 8.071 8.290 -0.101 0.000 0.538 20 E N -2.184 117.883 120.200 -0.223 0.000 2.355 20 E HA 0.401 4.645 4.350 -0.177 0.000 0.261 20 E C -1.177 175.246 176.600 -0.295 0.000 0.943 20 E CA -2.353 53.933 56.400 -0.189 0.000 0.806 20 E CB 2.314 31.971 29.700 -0.073 0.000 1.286 20 E HN 0.032 8.271 8.360 -0.201 0.000 0.424 21 F N -0.797 119.119 119.950 -0.056 0.000 2.397 21 F HA 0.616 5.236 4.527 -0.081 -0.141 0.331 21 F C 0.630 176.384 175.800 -0.077 0.000 1.090 21 F CA 0.114 58.076 58.000 -0.064 0.000 1.065 21 F CB 2.609 41.586 39.000 -0.039 0.000 1.184 21 F HN 0.205 8.583 8.300 0.130 0.000 0.499 22 T N -1.800 112.804 114.554 0.084 0.000 2.669 22 T HA 0.388 4.746 4.350 0.014 0.000 0.283 22 T C -1.939 172.754 174.700 -0.011 0.000 1.019 22 T CA -2.457 59.640 62.100 -0.006 0.000 1.039 22 T CB 2.577 71.389 68.868 -0.094 0.000 1.374 22 T HN 0.721 8.905 8.240 0.092 0.111 0.523 23 T N -3.292 111.235 114.554 -0.046 0.000 2.907 23 T HA 0.275 4.617 4.350 -0.012 0.000 0.290 23 T C 0.284 174.935 174.700 -0.081 0.000 1.066 23 T CA -1.872 60.207 62.100 -0.036 0.000 1.012 23 T CB 2.372 71.227 68.868 -0.021 0.000 1.184 23 T HN -0.526 7.677 8.240 -0.062 0.000 0.522 24 I N 1.801 122.339 120.570 -0.053 0.000 2.614 24 I HA -0.235 3.857 4.170 -0.130 0.000 0.258 24 I C 1.012 177.061 176.117 -0.115 0.000 1.189 24 I CA 0.769 62.023 61.300 -0.075 0.000 1.462 24 I CB 0.286 38.299 38.000 0.022 0.000 1.092 24 I HN 0.336 8.539 8.210 -0.011 0.000 0.442 25 E N -2.970 117.181 120.200 -0.082 0.000 2.333 25 E HA -0.208 4.245 4.350 -0.088 -0.156 0.198 25 E C 0.281 176.795 176.600 -0.142 0.000 1.007 25 E CA 2.142 58.489 56.400 -0.090 0.000 0.845 25 E CB -0.820 28.850 29.700 -0.050 0.000 0.766 25 E HN 0.506 8.796 8.360 -0.055 0.037 0.507 26 N N -3.251 115.351 118.700 -0.163 0.000 2.280 26 N HA 0.041 4.691 4.740 -0.149 0.000 0.192 26 N C -0.412 174.901 175.510 -0.329 0.000 1.109 26 N CA 0.723 53.663 53.050 -0.183 0.000 0.855 26 N CB 1.100 39.514 38.487 -0.121 0.000 0.974 26 N HN -0.503 7.618 8.380 -0.143 0.173 0.482 27 Q N -2.312 117.209 119.800 -0.465 0.000 3.007 27 Q HA 0.483 4.084 4.340 -1.231 0.000 0.321 27 Q C -1.988 173.492 176.000 -0.868 0.000 0.784 27 Q CA -1.864 53.458 55.803 -0.802 0.000 0.990 27 Q CB 0.240 28.713 28.738 -0.441 0.000 1.493 27 Q HN -0.163 7.701 8.270 -0.356 0.193 0.382 28 P HA 0.038 4.561 4.420 -0.196 -0.220 0.231 28 P C 0.042 177.257 177.300 -0.141 0.000 1.158 28 P CA 1.710 64.594 63.100 -0.360 0.000 0.763 28 P CB -0.039 31.524 31.700 -0.230 0.000 0.805 29 W N -4.707 116.673 121.300 0.134 0.000 3.211 29 W HA 0.382 5.250 4.660 0.094 -0.151 0.292 29 W C -0.898 175.708 176.519 0.146 0.000 1.268 29 W CA -3.127 54.288 57.345 0.117 0.000 1.702 29 W CB -0.473 29.040 29.460 0.088 0.000 1.092 29 W HN -0.707 6.569 8.180 -1.342 0.099 0.643 30 F N 3.594 123.555 119.950 0.018 0.000 2.484 30 F HA 0.185 5.014 4.527 0.208 -0.176 0.360 30 F C -1.845 174.038 175.800 0.138 0.000 1.101 30 F CA -0.083 57.978 58.000 0.102 0.000 1.251 30 F CB 1.813 40.796 39.000 -0.029 0.000 1.132 30 F HN -0.162 7.948 8.300 -0.030 0.171 0.570 31 A N 6.059 128.558 122.820 -0.535 0.000 2.374 31 A HA 0.831 5.339 4.320 0.065 -0.149 0.317 31 A C -2.540 174.818 177.584 -0.378 0.000 1.094 31 A CA -2.314 49.599 52.037 -0.208 0.000 0.765 31 A CB 3.699 22.644 19.000 -0.091 0.000 1.268 31 A HN -0.294 7.295 8.150 -0.934 0.000 0.438 32 A N 0.483 123.396 122.820 0.155 0.000 2.318 32 A HA 0.533 5.045 4.320 0.320 0.000 0.317 32 A C -2.106 175.671 177.584 0.323 0.000 1.159 32 A CA -1.799 50.475 52.037 0.395 0.000 0.799 32 A CB 2.268 21.727 19.000 0.765 0.000 1.194 32 A HN 0.574 8.912 8.150 0.313 0.000 0.479 33 I N 3.031 123.614 120.570 0.022 0.000 2.441 33 I HA 0.809 5.366 4.170 0.320 -0.195 0.295 33 I C -1.096 174.951 176.117 -0.116 0.000 0.994 33 I CA -1.373 59.980 61.300 0.088 0.000 1.144 33 I CB 2.043 40.080 38.000 0.060 0.000 1.314 33 I HN 0.305 8.407 8.210 -0.180 0.000 0.445 34 Y N 4.033 124.475 120.300 0.237 0.000 2.633 34 Y HA 0.688 5.421 4.550 0.127 -0.106 0.339 34 Y C -1.504 174.483 175.900 0.146 0.000 1.045 34 Y CA -1.982 56.237 58.100 0.199 0.000 1.098 34 Y CB 4.778 43.395 38.460 0.262 0.000 1.296 34 Y HN 0.954 9.568 8.280 0.557 0.000 0.494 35 R N -0.546 120.063 120.500 0.183 0.000 2.670 35 R HA 0.893 5.277 4.340 -0.244 -0.190 0.289 35 R C -1.193 175.093 176.300 -0.024 0.000 0.965 35 R CA -2.183 53.852 56.100 -0.108 0.000 0.899 35 R CB 4.517 34.668 30.300 -0.247 0.000 1.173 35 R HN 0.877 9.286 8.270 0.232 0.000 0.456 36 R N 3.880 124.332 120.500 -0.080 0.000 2.428 36 R HA 0.357 4.705 4.340 0.013 0.000 0.294 36 R C -0.553 175.719 176.300 -0.045 0.000 1.000 36 R CA -0.655 55.429 56.100 -0.026 0.000 0.960 36 R CB 1.126 31.414 30.300 -0.020 0.000 1.076 36 R HN 0.565 8.733 8.270 -0.169 0.000 0.475 37 S N 0.922 116.625 115.700 0.006 0.000 3.504 37 S HA -0.390 4.085 4.470 0.010 0.000 0.709 37 S C -0.520 174.096 174.600 0.028 0.000 1.415 37 S CA 0.980 59.189 58.200 0.015 0.000 0.997 37 S CB 0.364 63.576 63.200 0.020 0.000 0.597 37 S HN 0.190 8.503 8.310 0.005 0.000 0.429 38 V N -2.666 117.277 119.914 0.048 0.000 2.588 38 V HA 0.666 5.048 4.120 0.082 -0.212 0.304 38 V C -0.795 175.403 176.094 0.174 0.000 1.042 38 V CA -1.755 60.602 62.300 0.095 0.000 0.877 38 V CB 2.418 34.275 31.823 0.057 0.000 0.996 38 V HN -0.161 8.054 8.190 0.041 0.000 0.425 39 T N 1.911 116.596 114.554 0.219 0.000 2.924 39 T HA 0.243 4.754 4.350 0.268 0.000 0.291 39 T C -1.558 173.354 174.700 0.353 0.000 1.045 39 T CA -2.205 60.047 62.100 0.253 0.000 1.015 39 T CB 2.227 71.177 68.868 0.136 0.000 1.103 39 T HN 0.451 8.799 8.240 0.179 0.000 0.496 40 Y N 2.663 123.075 120.300 0.187 0.000 2.379 40 Y HA -0.058 4.273 4.550 -0.365 0.000 0.337 40 Y C -1.126 174.801 175.900 0.044 0.000 1.238 40 Y CA 1.739 59.811 58.100 -0.046 0.000 1.405 40 Y CB 1.115 39.567 38.460 -0.014 0.000 1.310 40 Y HN 0.067 8.600 8.280 0.423 0.000 0.569 41 V N 4.497 123.999 119.914 -0.686 0.000 3.240 41 V HA 0.056 4.054 4.120 -0.204 0.000 0.218 41 V C -1.136 174.557 176.094 -0.668 0.000 1.190 41 V CA 0.642 62.674 62.300 -0.447 0.000 1.280 41 V CB 2.999 34.687 31.823 -0.225 0.000 1.244 41 V HN 0.255 7.672 8.190 -1.289 0.000 0.512 42 c N -5.125 112.964 118.600 -0.852 0.000 3.332 42 c HA 0.232 4.546 4.570 -0.426 0.000 0.329 42 c C -1.688 172.143 174.090 -0.431 0.000 1.434 42 c CA -0.844 55.146 56.329 -0.565 0.000 1.314 42 c CB 3.932 46.167 42.510 -0.458 0.000 1.664 42 c HN -0.722 7.012 8.230 -0.828 0.000 0.457 43 G N -1.411 107.331 108.800 -0.096 0.000 2.557 43 G HA2 0.745 4.752 3.960 -0.142 0.000 0.302 43 G HA3 0.745 4.801 3.960 0.161 0.000 0.302 43 G C -2.300 172.489 174.900 -0.184 0.000 1.311 43 G CA -1.237 43.823 45.100 -0.067 0.000 1.030 43 G HN 0.196 8.448 8.290 -0.063 0.000 0.509 44 G N -3.446 105.152 108.800 -0.338 0.000 2.427 44 G HA2 0.502 4.726 3.960 -0.042 0.000 0.306 44 G HA3 0.502 4.397 3.960 -0.110 0.000 0.306 44 G C -2.550 172.271 174.900 -0.132 0.000 1.280 44 G CA 0.519 45.534 45.100 -0.141 0.000 0.837 44 G HN -0.614 7.214 8.290 -0.771 0.000 0.482 45 S N -1.641 114.055 115.700 -0.006 0.000 2.579 45 S HA 0.807 5.585 4.470 0.140 -0.225 0.272 45 S C -1.882 172.772 174.600 0.091 0.000 1.141 45 S CA -0.547 57.715 58.200 0.103 0.000 0.843 45 S CB 4.582 67.871 63.200 0.149 0.000 1.122 45 S HN -0.075 8.238 8.310 0.004 0.000 0.468 46 L N 2.132 123.444 121.223 0.148 0.000 2.282 46 L HA 0.443 4.962 4.340 0.067 -0.138 0.288 46 L C -1.001 175.931 176.870 0.103 0.000 1.033 46 L CA -0.629 54.276 54.840 0.108 0.000 0.807 46 L CB 1.813 43.946 42.059 0.123 0.000 1.209 46 L HN 0.115 8.496 8.230 0.251 0.000 0.423 47 M N 4.810 124.464 119.600 0.090 0.000 2.556 47 M HA 0.236 4.734 4.480 0.031 0.000 0.264 47 M C 0.211 176.555 176.300 0.074 0.000 1.163 47 M CA 2.145 57.484 55.300 0.064 0.000 1.186 47 M CB 1.668 34.303 32.600 0.057 0.000 1.321 47 M HN 0.584 8.938 8.290 0.106 0.000 0.485 48 S N -4.427 111.341 115.700 0.113 0.000 2.638 48 S HA 0.488 5.007 4.470 0.082 0.000 0.274 48 S C -1.835 172.813 174.600 0.080 0.000 1.157 48 S CA -1.628 56.639 58.200 0.111 0.000 0.826 48 S CB 0.986 64.281 63.200 0.160 0.000 1.139 48 S HN -0.823 7.572 8.310 0.141 0.000 0.474 49 P HA -0.347 4.066 4.420 -0.013 0.000 0.222 49 P C 0.054 177.284 177.300 -0.116 0.000 1.159 49 P CA 2.961 66.054 63.100 -0.012 0.000 0.920 49 P CB -0.152 31.552 31.700 0.008 0.000 0.793 50 c N -8.579 109.950 118.600 -0.119 0.000 2.855 50 c HA 0.182 4.503 4.570 -0.415 0.000 0.279 50 c C -0.845 172.886 174.090 -0.597 0.000 1.270 50 c CA -1.186 54.911 56.329 -0.386 0.000 1.702 50 c CB -1.285 40.959 42.510 -0.443 0.000 1.949 50 c HN -0.089 8.137 8.230 0.007 0.008 0.618 51 W N -1.247 119.978 121.300 -0.126 0.000 2.739 51 W HA 0.551 5.310 4.660 -0.133 -0.179 0.331 51 W C -1.760 174.696 176.519 -0.106 0.000 1.049 51 W CA -1.118 56.157 57.345 -0.116 0.000 1.234 51 W CB 3.223 32.630 29.460 -0.088 0.000 1.404 51 W HN -0.183 7.920 8.180 0.070 0.119 0.477 52 V N 2.497 122.484 119.914 0.121 0.000 2.628 52 V HA 0.845 5.172 4.120 0.059 -0.173 0.306 52 V C -1.872 174.273 176.094 0.084 0.000 1.045 52 V CA -1.618 60.713 62.300 0.051 0.000 0.905 52 V CB 3.627 35.424 31.823 -0.042 0.000 0.997 52 V HN 0.943 9.198 8.190 0.108 0.000 0.436 53 I N 5.543 126.153 120.570 0.067 0.000 2.530 53 I HA 0.787 5.168 4.170 0.081 -0.162 0.297 53 I C -2.053 174.095 176.117 0.051 0.000 1.011 53 I CA -2.449 58.893 61.300 0.070 0.000 1.107 53 I CB 2.836 40.879 38.000 0.072 0.000 1.285 53 I HN 0.521 8.765 8.210 0.056 0.000 0.436 54 S N 6.423 122.160 115.700 0.062 0.000 3.341 54 S HA 0.488 5.132 4.470 0.033 -0.154 0.326 54 S C -2.204 172.422 174.600 0.044 0.000 1.178 54 S CA -1.834 56.404 58.200 0.062 0.000 1.002 54 S CB 2.486 65.771 63.200 0.141 0.000 1.385 54 S HN 0.377 8.731 8.310 0.074 0.000 0.710 55 A N -0.279 122.547 122.820 0.010 0.000 2.303 55 A HA 0.539 4.963 4.320 -0.052 -0.135 0.320 55 A C 0.361 177.896 177.584 -0.082 0.000 1.192 55 A CA -1.383 50.615 52.037 -0.066 0.000 0.821 55 A CB 1.666 20.587 19.000 -0.132 0.000 1.188 55 A HN 0.464 8.610 8.150 -0.007 0.000 0.492 56 T N 7.673 122.172 114.554 -0.092 0.000 2.721 56 T HA -0.486 3.887 4.350 0.038 0.000 0.268 56 T C 1.385 175.853 174.700 -0.387 0.000 1.038 56 T CA 4.671 66.665 62.100 -0.178 0.000 1.145 56 T CB -0.259 68.420 68.868 -0.315 0.000 0.858 56 T HN 0.747 8.944 8.240 -0.092 -0.013 0.459 57 H N -0.811 117.920 119.070 -0.566 0.000 2.518 57 H HA -0.260 3.933 4.556 -0.605 0.000 0.289 57 H C 0.840 175.937 175.328 -0.385 0.000 1.051 57 H CA 2.448 58.186 56.048 -0.516 0.000 1.280 57 H CB -1.130 28.322 29.762 -0.517 0.000 1.380 57 H HN -0.056 8.374 8.280 -0.289 -0.323 0.566 58 c N -1.954 116.152 118.600 -0.822 0.000 2.446 58 c HA -0.176 3.906 4.570 -0.813 0.000 0.279 58 c C -0.195 173.260 174.090 -1.058 0.000 1.366 58 c CA 2.119 57.825 56.329 -1.039 0.000 1.763 58 c CB -1.545 40.141 42.510 -1.373 0.000 1.929 58 c HN -0.419 7.206 8.230 -0.742 0.160 0.509 59 F N -1.999 117.785 119.950 -0.276 0.000 2.509 59 F HA 0.359 4.790 4.527 -0.160 0.000 0.334 59 F C -0.800 174.933 175.800 -0.113 0.000 1.060 59 F CA -2.501 55.367 58.000 -0.219 0.000 0.997 59 F CB 0.942 39.744 39.000 -0.329 0.000 1.271 59 F HN -0.621 7.262 8.300 -0.452 0.145 0.488 60 P HA 0.299 4.841 4.420 0.203 0.000 0.449 60 P C -1.483 175.927 177.300 0.184 0.000 1.309 60 P CA -0.245 62.964 63.100 0.181 0.000 1.734 60 P CB 0.596 32.357 31.700 0.101 0.000 2.042 61 K N 0.969 121.533 120.400 0.273 0.000 2.148 61 K HA 0.180 4.578 4.320 0.131 0.000 0.239 61 K C 1.090 177.865 176.600 0.292 0.000 1.018 61 K CA -1.041 55.365 56.287 0.198 0.000 0.923 61 K CB 0.528 33.101 32.500 0.122 0.000 1.117 61 K HN -0.371 8.092 8.250 0.355 0.000 0.477 62 E N -1.840 118.431 120.200 0.117 0.000 3.428 62 E HA -0.370 4.016 4.350 0.060 0.000 0.253 62 E C 1.614 178.247 176.600 0.055 0.000 0.732 62 E CA 2.724 59.166 56.400 0.069 0.000 0.830 62 E CB -0.333 29.389 29.700 0.037 0.000 1.437 62 E HN 0.770 9.191 8.360 0.101 0.000 0.448 63 D N -1.932 118.492 120.400 0.040 0.000 2.342 63 D HA 0.136 4.740 4.640 -0.061 0.000 0.221 63 D C -1.574 174.596 176.300 -0.218 0.000 1.101 63 D CA -0.309 53.626 54.000 -0.109 0.000 0.837 63 D CB 0.006 40.680 40.800 -0.209 0.000 0.938 63 D HN 0.172 8.490 8.370 0.105 0.115 0.508 64 Y N -2.112 118.234 120.300 0.076 0.000 2.446 64 Y HA 0.586 5.397 4.550 0.143 -0.176 0.338 64 Y C -0.955 175.005 175.900 0.099 0.000 1.055 64 Y CA -0.577 57.591 58.100 0.115 0.000 1.101 64 Y CB 3.341 41.883 38.460 0.135 0.000 1.221 64 Y HN -0.750 7.599 8.280 0.230 0.068 0.460 65 I N -0.112 120.630 120.570 0.287 0.000 2.608 65 I HA 0.478 4.854 4.170 0.089 -0.152 0.295 65 I C -1.489 174.775 176.117 0.245 0.000 1.049 65 I CA -2.555 58.844 61.300 0.166 0.000 1.063 65 I CB 3.403 41.477 38.000 0.122 0.000 1.248 65 I HN 0.792 9.120 8.210 0.369 0.104 0.424 66 V N 6.015 126.000 119.914 0.118 0.000 2.495 66 V HA 0.496 4.985 4.120 0.317 -0.178 0.298 66 V C -1.597 174.578 176.094 0.136 0.000 1.031 66 V CA -1.416 61.009 62.300 0.208 0.000 0.871 66 V CB 2.478 34.391 31.823 0.150 0.000 0.988 66 V HN 0.237 8.443 8.190 0.027 0.000 0.432 67 Y N 5.141 125.660 120.300 0.364 0.000 2.409 67 Y HA 0.672 5.595 4.550 0.282 -0.205 0.343 67 Y C -0.772 175.316 175.900 0.313 0.000 0.973 67 Y CA -1.820 56.474 58.100 0.323 0.000 1.064 67 Y CB 3.632 42.278 38.460 0.310 0.000 1.207 67 Y HN 1.016 9.524 8.280 0.561 0.108 0.452 68 L N 0.042 121.536 121.223 0.451 0.000 2.333 68 L HA 0.502 5.026 4.340 0.307 0.000 0.269 68 L C 0.790 177.839 176.870 0.298 0.000 1.010 68 L CA -1.443 53.604 54.840 0.345 0.000 0.818 68 L CB 3.252 45.521 42.059 0.350 0.000 1.306 68 L HN 0.500 8.992 8.230 0.436 0.000 0.430 69 G N -1.126 107.816 108.800 0.236 0.000 2.225 69 G HA2 -0.444 3.755 3.960 0.132 0.000 0.264 69 G HA3 -0.444 3.609 3.960 0.156 0.000 0.264 69 G C -1.479 173.533 174.900 0.187 0.000 1.060 69 G CA 0.212 45.416 45.100 0.174 0.000 0.833 69 G HN 0.532 8.958 8.290 0.225 0.000 0.498 70 R N -1.793 118.859 120.500 0.254 0.000 2.310 70 R HA 0.087 4.534 4.340 0.177 0.000 0.324 70 R C -1.318 175.156 176.300 0.291 0.000 0.955 70 R CA -0.875 55.382 56.100 0.262 0.000 0.830 70 R CB 1.421 31.930 30.300 0.348 0.000 1.154 70 R HN -0.195 8.258 8.270 0.305 0.000 0.458 71 S N 3.405 119.227 115.700 0.204 0.000 2.503 71 S HA 0.039 4.600 4.470 0.153 0.000 0.215 71 S C -0.561 174.228 174.600 0.316 0.000 1.003 71 S CA 1.564 59.878 58.200 0.190 0.000 0.910 71 S CB 1.380 64.632 63.200 0.085 0.000 0.790 71 S HN 0.498 8.894 8.310 0.143 0.000 0.514 72 R N -1.109 119.524 120.500 0.221 0.000 2.803 72 R HA 0.595 5.224 4.340 0.161 -0.192 0.276 72 R C -0.547 175.612 176.300 -0.235 0.000 0.978 72 R CA -1.317 54.816 56.100 0.055 0.000 0.939 72 R CB 3.080 33.367 30.300 -0.022 0.000 1.179 72 R HN -1.069 7.297 8.270 0.160 0.000 0.472 73 L N 1.200 122.055 121.223 -0.613 0.000 2.005 73 L HA -0.154 3.527 4.340 -1.099 0.000 0.207 73 L C 1.120 177.845 176.870 -0.242 0.000 1.072 73 L CA 2.631 57.004 54.840 -0.777 0.000 0.744 73 L CB 0.812 42.360 42.059 -0.851 0.000 0.895 73 L HN 0.363 8.323 8.230 -0.449 0.000 0.433 74 N N -3.187 115.399 118.700 -0.190 0.000 2.181 74 N HA 0.073 4.719 4.740 -0.157 0.000 0.207 74 N C -0.190 175.226 175.510 -0.156 0.000 1.182 74 N CA 0.548 53.513 53.050 -0.143 0.000 0.893 74 N CB 1.788 40.222 38.487 -0.089 0.000 1.032 74 N HN -0.108 8.442 8.380 -0.201 -0.291 0.513 75 S N 1.372 116.987 115.700 -0.142 0.000 2.718 75 S HA 0.337 4.737 4.470 -0.117 0.000 0.300 75 S C -1.319 173.203 174.600 -0.130 0.000 1.117 75 S CA -0.952 57.178 58.200 -0.117 0.000 1.002 75 S CB 1.430 64.580 63.200 -0.083 0.000 1.092 75 S HN -0.291 7.935 8.310 -0.141 0.000 0.542 76 N N -0.232 118.405 118.700 -0.105 0.000 2.476 76 N HA 0.245 5.023 4.740 -0.137 -0.120 0.275 76 N C -0.371 175.113 175.510 -0.044 0.000 1.190 76 N CA 0.055 53.050 53.050 -0.093 0.000 0.977 76 N CB 1.303 39.746 38.487 -0.073 0.000 1.200 76 N HN 0.066 8.393 8.380 -0.088 0.000 0.515 77 T N 0.679 115.223 114.554 -0.018 0.000 2.893 77 T HA 0.211 4.564 4.350 0.004 0.000 0.291 77 T C -1.082 173.627 174.700 0.016 0.000 1.028 77 T CA -0.747 61.360 62.100 0.012 0.000 0.995 77 T CB 2.036 70.931 68.868 0.045 0.000 1.051 77 T HN 0.176 8.738 8.240 -0.020 -0.334 0.470 78 Q N 3.953 123.762 119.800 0.015 0.000 2.286 78 Q HA -0.073 4.275 4.340 0.013 0.000 0.257 78 Q C 0.519 176.537 176.000 0.030 0.000 0.941 78 Q CA 0.663 56.476 55.803 0.016 0.000 0.912 78 Q CB 0.041 28.785 28.738 0.009 0.000 1.192 78 Q HN 0.321 8.599 8.270 0.012 0.000 0.410 79 G N 4.480 113.302 108.800 0.035 0.000 2.238 79 G HA2 -0.240 3.744 3.960 0.040 0.000 0.217 79 G HA3 -0.240 3.748 3.960 0.047 0.000 0.217 79 G C -0.471 174.473 174.900 0.072 0.000 0.996 79 G CA -0.563 44.565 45.100 0.048 0.000 0.632 79 G HN 0.359 8.667 8.290 0.030 0.000 0.503 80 E N 1.162 121.414 120.200 0.087 0.000 2.436 80 E HA -0.067 4.548 4.350 0.167 -0.165 0.262 80 E C -0.605 176.069 176.600 0.123 0.000 1.063 80 E CA 0.359 56.846 56.400 0.144 0.000 0.944 80 E CB 0.596 30.395 29.700 0.164 0.000 0.950 80 E HN -0.658 7.669 8.360 0.069 0.074 0.444 81 M N 1.937 121.620 119.600 0.138 0.000 2.535 81 M HA 0.288 4.692 4.480 -0.127 0.000 0.314 81 M C -1.699 174.466 176.300 -0.225 0.000 1.153 81 M CA -0.653 54.595 55.300 -0.087 0.000 0.924 81 M CB 4.446 37.007 32.600 -0.065 0.000 1.710 81 M HN 0.390 8.707 8.290 0.227 0.109 0.451 82 K N 2.494 122.549 120.400 -0.574 0.000 2.203 82 K HA 0.541 4.392 4.320 -0.974 -0.116 0.251 82 K C -1.728 174.281 176.600 -0.986 0.000 0.944 82 K CA -0.947 54.868 56.287 -0.787 0.000 0.829 82 K CB 2.511 34.672 32.500 -0.565 0.000 1.125 82 K HN 0.314 8.220 8.250 -0.573 0.000 0.430 83 F N 0.915 120.673 119.950 -0.322 0.000 2.664 83 F HA 0.315 4.832 4.527 -0.144 -0.076 0.317 83 F C -1.166 174.546 175.800 -0.147 0.000 1.108 83 F CA -1.004 56.891 58.000 -0.176 0.000 0.957 83 F CB 4.730 43.652 39.000 -0.130 0.000 1.365 83 F HN 0.549 8.617 8.300 -0.387 0.000 0.475 84 E N -1.145 119.136 120.200 0.135 0.000 2.221 84 E HA 0.441 4.819 4.350 0.046 0.000 0.268 84 E C -1.068 175.550 176.600 0.031 0.000 0.933 84 E CA -1.653 54.779 56.400 0.052 0.000 0.809 84 E CB 3.710 33.422 29.700 0.020 0.000 1.190 84 E HN 0.768 9.258 8.360 0.216 0.000 0.406 85 V N 2.892 122.811 119.914 0.009 0.000 2.408 85 V HA -0.051 4.120 4.120 -0.111 -0.117 0.267 85 V C -0.919 175.129 176.094 -0.077 0.000 1.047 85 V CA 0.875 63.137 62.300 -0.062 0.000 0.937 85 V CB -0.592 31.202 31.823 -0.048 0.000 0.999 85 V HN 0.740 8.954 8.190 0.040 0.000 0.472 86 E N 7.933 128.051 120.200 -0.136 0.000 2.102 86 E HA -0.186 4.115 4.350 -0.081 0.000 0.190 86 E C -1.163 175.363 176.600 -0.124 0.000 0.971 86 E CA 1.931 58.255 56.400 -0.127 0.000 0.821 86 E CB 1.865 31.460 29.700 -0.175 0.000 0.777 86 E HN 0.838 8.977 8.360 -0.190 0.108 0.460 87 N N -3.001 115.595 118.700 -0.173 0.000 2.310 87 N HA 0.232 4.930 4.740 -0.070 0.000 0.292 87 N C -2.517 172.918 175.510 -0.125 0.000 1.049 87 N CA -0.952 52.035 53.050 -0.105 0.000 0.849 87 N CB 3.302 41.765 38.487 -0.040 0.000 1.532 87 N HN -0.619 7.613 8.380 -0.246 0.000 0.479 88 L N 3.610 124.763 121.223 -0.117 0.000 2.319 88 L HA 0.594 4.910 4.340 -0.264 -0.134 0.281 88 L C -1.064 175.733 176.870 -0.122 0.000 1.005 88 L CA -0.740 53.977 54.840 -0.205 0.000 0.828 88 L CB 1.921 43.822 42.059 -0.264 0.000 1.227 88 L HN 0.303 8.484 8.230 -0.081 0.000 0.415 89 I N 8.471 128.979 120.570 -0.104 0.000 2.382 89 I HA 0.256 4.406 4.170 -0.033 0.000 0.285 89 I C -1.434 174.711 176.117 0.046 0.000 1.007 89 I CA -0.846 60.422 61.300 -0.054 0.000 1.142 89 I CB 1.077 38.982 38.000 -0.159 0.000 1.289 89 I HN 1.056 9.189 8.210 -0.129 0.000 0.453 90 L N 5.608 126.876 121.223 0.075 0.000 2.400 90 L HA 0.344 4.750 4.340 0.111 0.000 0.264 90 L C -0.861 176.154 176.870 0.243 0.000 1.061 90 L CA -1.560 53.350 54.840 0.117 0.000 0.799 90 L CB 1.847 43.930 42.059 0.041 0.000 1.240 90 L HN 0.523 8.779 8.230 0.044 0.000 0.461 91 H N 1.807 120.902 119.070 0.040 0.000 2.502 91 H HA 0.057 4.639 4.556 0.043 0.000 0.327 91 H C -1.295 174.076 175.328 0.071 0.000 1.099 91 H CA -0.117 55.884 56.048 -0.078 0.000 1.323 91 H CB 1.826 31.351 29.762 -0.395 0.000 1.450 91 H HN -0.016 8.336 8.280 0.120 0.000 0.502 92 K N 6.200 126.490 120.400 -0.184 0.000 2.234 92 K HA 0.073 4.445 4.320 0.087 0.000 0.277 92 K C -1.688 174.937 176.600 0.041 0.000 1.038 92 K CA -0.429 55.855 56.287 -0.006 0.000 0.888 92 K CB -0.775 31.726 32.500 0.000 0.000 1.091 92 K HN 0.269 8.171 8.250 -0.580 0.000 0.467 93 D N -2.849 117.648 120.400 0.160 0.000 3.069 93 D HA -0.331 4.374 4.640 0.108 0.000 0.206 93 D C -2.288 174.144 176.300 0.220 0.000 1.046 93 D CA 0.683 54.791 54.000 0.180 0.000 0.860 93 D CB -2.452 38.473 40.800 0.209 0.000 1.056 93 D HN 0.382 8.843 8.370 0.151 0.000 0.450 94 Y N -0.032 120.350 120.300 0.138 0.000 2.313 94 Y HA 0.092 4.910 4.550 0.100 -0.209 0.332 94 Y C -1.356 174.604 175.900 0.099 0.000 1.071 94 Y CA -0.102 58.064 58.100 0.110 0.000 1.169 94 Y CB 1.222 39.738 38.460 0.094 0.000 1.192 94 Y HN -0.686 7.761 8.280 0.279 0.000 0.487 95 S N 6.775 121.946 115.700 -0.882 0.000 2.550 95 S HA 0.303 4.463 4.470 -0.517 0.000 0.270 95 S C -2.015 172.203 174.600 -0.637 0.000 1.145 95 S CA -0.742 57.109 58.200 -0.582 0.000 0.852 95 S CB 3.970 67.043 63.200 -0.211 0.000 1.119 95 S HN -0.121 7.690 8.310 -0.831 0.000 0.465 96 A N 1.342 123.922 122.820 -0.399 0.000 2.486 96 A HA 0.824 5.018 4.320 -0.504 -0.177 0.289 96 A C 0.739 178.156 177.584 -0.278 0.000 1.176 96 A CA -1.621 50.187 52.037 -0.382 0.000 0.757 96 A CB 1.539 20.397 19.000 -0.237 0.000 1.337 96 A HN 0.269 8.254 8.150 -0.275 0.000 0.423 97 L N -0.502 120.452 121.223 -0.449 0.000 2.402 97 L HA -0.473 3.671 4.340 -0.327 0.000 0.240 97 L C 0.453 176.591 176.870 -1.221 0.000 1.135 97 L CA 2.540 57.024 54.840 -0.594 0.000 0.830 97 L CB -0.217 41.489 42.059 -0.587 0.000 0.988 97 L HN 0.564 8.510 8.230 -0.473 0.000 0.428 98 A N -3.754 117.999 122.820 -1.778 0.000 2.304 98 A HA 0.023 1.924 4.320 -4.031 0.000 0.271 98 A C -1.807 174.837 177.584 -1.566 0.000 1.091 98 A CA -0.720 49.834 52.037 -2.472 0.000 0.812 98 A CB 1.673 19.468 19.000 -2.009 0.000 1.056 98 A HN -0.093 7.266 8.150 -1.318 0.000 0.489 99 H N -1.053 117.357 119.070 -1.100 0.000 2.600 99 H HA 0.668 5.056 4.556 -0.583 -0.181 0.357 99 H C -0.764 174.208 175.328 -0.594 0.000 1.106 99 H CA -1.304 54.398 56.048 -0.578 0.000 1.193 99 H CB 3.073 32.753 29.762 -0.136 0.000 1.594 99 H HN 0.169 7.677 8.280 -1.286 0.000 0.526 100 H N 1.607 120.572 119.070 -0.176 0.000 2.492 100 H HA 0.280 4.845 4.556 0.016 0.000 0.345 100 H C 0.021 175.333 175.328 -0.026 0.000 1.136 100 H CA -1.047 54.957 56.048 -0.073 0.000 1.202 100 H CB 3.359 33.044 29.762 -0.128 0.000 1.524 100 H HN 0.797 8.772 8.280 -0.330 0.106 0.506 101 N N -0.771 117.994 118.700 0.109 0.000 2.714 101 N HA -0.366 4.264 4.740 -0.183 0.000 0.253 101 N C -1.503 173.900 175.510 -0.179 0.000 1.024 101 N CA 1.163 54.126 53.050 -0.145 0.000 0.726 101 N CB -0.596 37.784 38.487 -0.177 0.000 0.908 101 N HN 0.611 9.109 8.380 0.196 0.000 0.542 102 D N -1.248 119.084 120.400 -0.114 0.000 2.639 102 D HA 0.134 4.840 4.640 0.109 0.000 0.233 102 D C -1.941 174.229 176.300 -0.216 0.000 1.161 102 D CA -0.503 53.490 54.000 -0.013 0.000 1.003 102 D CB -0.484 40.411 40.800 0.158 0.000 1.034 102 D HN 0.058 8.367 8.370 -0.101 0.000 0.514 103 I N 1.327 121.686 120.570 -0.353 0.000 2.894 103 I HA 0.880 5.121 4.170 -0.168 -0.172 0.302 103 I C -2.993 173.069 176.117 -0.091 0.000 1.188 103 I CA -2.184 58.938 61.300 -0.297 0.000 1.014 103 I CB 4.214 41.843 38.000 -0.619 0.000 1.242 103 I HN -0.693 7.244 8.210 -0.382 0.043 0.430 104 A N 4.680 127.566 122.820 0.111 0.000 2.606 104 A HA 0.855 5.527 4.320 0.407 -0.108 0.293 104 A C -2.554 175.126 177.584 0.160 0.000 1.082 104 A CA -1.253 50.904 52.037 0.200 0.000 0.685 104 A CB 3.808 22.843 19.000 0.058 0.000 1.284 104 A HN 0.452 8.658 8.150 0.095 0.000 0.408 105 L N -1.171 120.103 121.223 0.084 0.000 2.381 105 L HA 0.906 5.473 4.340 0.099 -0.168 0.268 105 L C -1.581 175.301 176.870 0.020 0.000 0.997 105 L CA -1.472 53.413 54.840 0.075 0.000 0.818 105 L CB 4.278 46.358 42.059 0.035 0.000 1.310 105 L HN 0.617 8.778 8.230 0.072 0.111 0.416 106 L N 0.458 121.700 121.223 0.031 0.000 2.386 106 L HA 0.804 5.230 4.340 -0.193 -0.201 0.271 106 L C -1.663 175.063 176.870 -0.240 0.000 0.993 106 L CA -0.957 53.790 54.840 -0.155 0.000 0.819 106 L CB 3.491 45.409 42.059 -0.235 0.000 1.294 106 L HN 0.758 9.060 8.230 0.119 0.000 0.414 107 K N 3.725 123.838 120.400 -0.478 0.000 2.240 107 K HA 0.823 4.562 4.320 -1.306 -0.203 0.271 107 K C -1.087 175.186 176.600 -0.544 0.000 1.018 107 K CA -1.870 53.837 56.287 -0.966 0.000 0.874 107 K CB 2.608 34.434 32.500 -1.123 0.000 1.098 107 K HN 0.709 8.749 8.250 -0.351 0.000 0.458 108 I N 2.157 122.410 120.570 -0.528 0.000 2.428 108 I HA 1.005 5.230 4.170 -0.241 -0.200 0.296 108 I C -1.237 174.724 176.117 -0.259 0.000 0.985 108 I CA -2.094 58.977 61.300 -0.382 0.000 1.260 108 I CB 2.007 39.620 38.000 -0.644 0.000 1.389 108 I HN 0.252 8.080 8.210 -0.636 0.000 0.484 109 R N 4.755 125.240 120.500 -0.025 0.000 2.744 109 R HA 0.481 4.841 4.340 0.034 0.000 0.279 109 R C -0.391 176.066 176.300 0.263 0.000 0.977 109 R CA -2.091 54.047 56.100 0.064 0.000 0.906 109 R CB 4.247 34.538 30.300 -0.015 0.000 1.197 109 R HN 0.615 8.905 8.270 0.033 0.000 0.463 110 R N 0.841 121.372 120.500 0.051 0.000 2.211 110 R HA -0.352 4.009 4.340 0.036 0.000 0.329 110 R C -1.207 175.169 176.300 0.126 0.000 0.985 110 R CA 1.455 57.596 56.100 0.069 0.000 1.039 110 R CB -0.425 29.915 30.300 0.067 0.000 0.784 110 R HN 0.395 8.703 8.270 0.063 0.000 0.425 111 c N -1.140 117.507 118.600 0.077 0.000 2.547 111 c HA 0.183 4.710 4.570 -0.071 0.000 0.411 111 c C 0.393 174.536 174.090 0.088 0.000 1.424 111 c CA -1.790 54.534 56.329 -0.008 0.000 1.848 111 c CB 1.728 44.178 42.510 -0.101 0.000 2.062 111 c HN 0.080 8.342 8.230 0.052 0.000 0.504 112 A N 0.445 123.225 122.820 -0.066 0.000 2.536 112 A HA -0.182 4.352 4.320 0.357 0.000 0.234 112 A C -0.879 176.770 177.584 0.108 0.000 1.076 112 A CA 1.063 53.158 52.037 0.097 0.000 0.769 112 A CB 0.551 19.539 19.000 -0.020 0.000 1.020 112 A HN 0.206 8.190 8.150 -0.276 0.000 0.508 113 Q N -1.296 118.585 119.800 0.134 0.000 2.397 113 Q HA 0.389 4.775 4.340 0.076 0.000 0.275 113 Q C -2.512 173.543 176.000 0.091 0.000 1.090 113 Q CA -3.193 52.666 55.803 0.095 0.000 0.809 113 Q CB 1.706 30.496 28.738 0.088 0.000 1.362 113 Q HN -0.018 8.357 8.270 0.175 0.000 0.431 114 P HA 0.189 4.797 4.420 0.084 -0.138 0.287 114 P C -1.205 176.135 177.300 0.065 0.000 1.307 114 P CA -0.549 62.595 63.100 0.073 0.000 0.777 114 P CB 0.530 32.269 31.700 0.065 0.000 0.883 115 S N 5.871 121.611 115.700 0.067 0.000 3.516 115 S HA 0.465 4.963 4.470 0.047 0.000 0.288 115 S C -0.370 174.257 174.600 0.045 0.000 1.051 115 S CA -1.111 57.121 58.200 0.053 0.000 1.109 115 S CB 2.010 65.244 63.200 0.056 0.000 1.338 115 S HN -0.125 8.230 8.310 0.076 0.000 0.743 116 R N -2.344 118.176 120.500 0.035 0.000 2.362 116 R HA 0.295 4.648 4.340 0.022 0.000 0.227 116 R C -0.091 176.214 176.300 0.008 0.000 0.905 116 R CA 0.872 56.984 56.100 0.020 0.000 1.067 116 R CB 0.691 30.999 30.300 0.015 0.000 1.078 116 R HN 0.270 8.562 8.270 0.035 0.000 0.516 117 T N -2.890 111.677 114.554 0.023 0.000 2.975 117 T HA 0.200 4.541 4.350 -0.015 0.000 0.257 117 T C -0.758 173.962 174.700 0.034 0.000 1.003 117 T CA 0.439 62.549 62.100 0.017 0.000 0.932 117 T CB 1.794 70.685 68.868 0.039 0.000 1.087 117 T HN -0.472 7.733 8.240 0.038 0.058 0.512 118 I N 2.746 123.351 120.570 0.059 0.000 2.411 118 I HA 0.460 4.878 4.170 0.098 -0.190 0.284 118 I C -2.541 173.640 176.117 0.107 0.000 1.012 118 I CA -0.845 60.512 61.300 0.095 0.000 1.119 118 I CB 1.363 39.436 38.000 0.123 0.000 1.261 118 I HN -0.566 7.678 8.210 0.057 0.000 0.448 119 Q N 7.829 127.717 119.800 0.147 0.000 2.456 119 Q HA 0.397 4.839 4.340 0.170 0.000 0.284 119 Q C -2.307 173.891 176.000 0.330 0.000 1.061 119 Q CA -1.994 53.942 55.803 0.222 0.000 0.799 119 Q CB 4.796 33.688 28.738 0.257 0.000 1.445 119 Q HN 0.736 8.954 8.270 0.145 0.138 0.411 120 T N -0.382 114.330 114.554 0.265 0.000 2.918 120 T HA 0.301 4.913 4.350 0.229 -0.124 0.283 120 T C -0.703 174.093 174.700 0.160 0.000 1.001 120 T CA -1.644 60.580 62.100 0.207 0.000 1.041 120 T CB 1.129 70.060 68.868 0.104 0.000 1.028 120 T HN 0.056 8.420 8.240 0.207 0.000 0.511 121 I N 0.801 121.358 120.570 -0.022 0.000 2.676 121 I HA 0.276 4.033 4.170 -0.689 0.000 0.309 121 I C -1.531 174.434 176.117 -0.253 0.000 0.990 121 I CA -2.188 58.838 61.300 -0.457 0.000 1.168 121 I CB 3.394 40.926 38.000 -0.781 0.000 1.343 121 I HN 0.383 8.612 8.210 0.031 0.000 0.482 122 C N 5.715 124.846 119.300 -0.282 0.000 2.398 122 C HA 0.234 4.634 4.460 -0.101 0.000 0.364 122 C C -0.804 174.111 174.990 -0.125 0.000 1.219 122 C CA -0.019 58.909 59.018 -0.149 0.000 2.312 122 C CB 1.171 28.838 27.740 -0.123 0.000 2.428 122 C HN -0.129 7.861 8.230 -0.400 0.000 0.564 123 L N 1.736 122.915 121.223 -0.074 0.000 2.421 123 L HA 0.313 4.622 4.340 -0.052 0.000 0.263 123 L C -0.729 176.117 176.870 -0.040 0.000 1.122 123 L CA -2.261 52.550 54.840 -0.049 0.000 0.804 123 L CB -0.189 41.853 42.059 -0.028 0.000 1.150 123 L HN 0.287 8.481 8.230 -0.061 0.000 0.457 124 P HA 0.090 4.500 4.420 -0.017 0.000 0.277 124 P C -1.209 176.088 177.300 -0.005 0.000 1.271 124 P CA -0.979 62.115 63.100 -0.010 0.000 0.795 124 P CB 0.899 32.603 31.700 0.008 0.000 1.101 125 S N -1.562 114.141 115.700 0.005 0.000 2.687 125 S HA 0.131 4.602 4.470 0.002 0.000 0.283 125 S C 0.525 175.134 174.600 0.016 0.000 1.170 125 S CA -0.752 57.454 58.200 0.010 0.000 1.008 125 S CB 1.640 64.851 63.200 0.019 0.000 1.026 125 S HN 0.199 8.516 8.310 0.011 0.000 0.541 126 M N 1.753 121.368 119.600 0.025 0.000 2.273 126 M HA -0.454 3.958 4.480 -0.113 0.000 0.424 126 M C 0.290 176.681 176.300 0.151 0.000 1.461 126 M CA 1.531 56.866 55.300 0.058 0.000 0.819 126 M CB -1.735 30.979 32.600 0.189 0.000 2.023 126 M HN 0.429 8.735 8.290 0.027 0.000 0.510 127 Y N -1.740 118.510 120.300 -0.083 0.000 3.414 127 Y HA -0.524 3.967 4.550 -0.100 0.000 0.214 127 Y C -0.776 175.150 175.900 0.044 0.000 1.153 127 Y CA 1.073 59.094 58.100 -0.132 0.000 1.363 127 Y CB -3.121 35.118 38.460 -0.368 0.000 1.370 127 Y HN 0.416 8.237 8.280 -0.644 0.072 0.605 128 N N -0.172 118.615 118.700 0.144 0.000 2.426 128 N HA 0.039 4.853 4.740 0.123 0.000 0.275 128 N C -1.472 174.104 175.510 0.111 0.000 1.019 128 N CA -0.383 52.735 53.050 0.114 0.000 0.941 128 N CB 1.447 39.975 38.487 0.068 0.000 1.123 128 N HN -0.482 7.908 8.380 0.093 0.046 0.486 129 D N 4.992 125.458 120.400 0.111 0.000 2.523 129 D HA 0.370 5.050 4.640 0.067 0.000 0.236 129 D C -2.307 174.022 176.300 0.047 0.000 1.094 129 D CA -1.999 52.053 54.000 0.086 0.000 0.942 129 D CB 1.935 42.808 40.800 0.122 0.000 1.447 129 D HN -0.160 8.278 8.370 0.113 0.000 0.479 130 P HA 0.001 4.409 4.420 -0.019 0.000 0.272 130 P C -1.065 176.230 177.300 -0.008 0.000 1.240 130 P CA 0.056 63.147 63.100 -0.014 0.000 0.791 130 P CB 1.022 32.698 31.700 -0.039 0.000 0.978 131 Q N -1.814 117.949 119.800 -0.062 0.000 2.312 131 Q HA 0.168 4.523 4.340 0.024 0.000 0.236 131 Q C 1.181 177.087 176.000 -0.156 0.000 0.965 131 Q CA -1.064 54.679 55.803 -0.100 0.000 0.894 131 Q CB 1.298 29.899 28.738 -0.229 0.000 1.225 131 Q HN 0.286 8.504 8.270 -0.086 0.000 0.478 132 F N -1.995 117.945 119.950 -0.017 0.000 2.545 132 F HA -0.516 4.028 4.527 -0.055 -0.050 0.348 132 F C 0.513 176.289 175.800 -0.040 0.000 1.163 132 F CA 0.801 58.777 58.000 -0.040 0.000 1.331 132 F CB 0.050 39.026 39.000 -0.040 0.000 1.138 132 F HN -0.034 8.407 8.300 0.235 0.000 0.602 133 G N 2.318 111.067 108.800 -0.086 0.000 2.493 133 G HA2 -0.356 3.577 3.960 -0.044 0.000 0.206 133 G HA3 -0.356 3.431 3.960 -0.288 0.000 0.206 133 G C -0.733 174.091 174.900 -0.126 0.000 1.109 133 G CA 0.024 45.035 45.100 -0.147 0.000 0.689 133 G HN 0.940 9.143 8.290 0.044 0.114 0.516 134 T N 5.659 120.127 114.554 -0.143 0.000 2.903 134 T HA -0.375 3.911 4.350 -0.107 0.000 0.299 134 T C -0.762 173.882 174.700 -0.094 0.000 1.041 134 T CA 2.394 64.429 62.100 -0.109 0.000 1.138 134 T CB 0.249 69.059 68.868 -0.098 0.000 1.040 134 T HN -0.562 7.490 8.240 -0.185 0.077 0.524 135 S N 4.860 120.509 115.700 -0.084 0.000 2.480 135 S HA 0.648 5.246 4.470 -0.092 -0.183 0.286 135 S C -0.435 174.118 174.600 -0.078 0.000 1.180 135 S CA -0.320 57.831 58.200 -0.082 0.000 1.075 135 S CB 0.996 64.155 63.200 -0.069 0.000 0.996 135 S HN 0.078 8.340 8.310 -0.079 0.000 0.487 136 c N 3.916 122.461 118.600 -0.092 0.000 2.913 136 c HA 0.568 5.163 4.570 -0.064 -0.064 0.322 136 c C -1.588 172.456 174.090 -0.076 0.000 1.292 136 c CA -1.570 54.706 56.329 -0.088 0.000 1.649 136 c CB 4.681 47.112 42.510 -0.132 0.000 2.139 136 c HN 1.093 9.261 8.230 -0.104 0.000 0.475 137 E N -0.787 119.386 120.200 -0.046 0.000 2.256 137 E HA 1.023 5.488 4.350 -0.048 -0.144 0.267 137 E C -1.305 175.290 176.600 -0.009 0.000 0.892 137 E CA -2.137 54.246 56.400 -0.028 0.000 0.775 137 E CB 3.071 32.770 29.700 -0.001 0.000 1.207 137 E HN 0.611 8.951 8.360 -0.032 0.000 0.420 138 I N -4.483 116.079 120.570 -0.012 0.000 2.740 138 I HA 1.035 5.439 4.170 0.068 -0.194 0.303 138 I C -1.518 174.590 176.117 -0.015 0.000 1.044 138 I CA -2.435 58.883 61.300 0.030 0.000 1.064 138 I CB 3.486 41.527 38.000 0.069 0.000 1.249 138 I HN 0.565 8.756 8.210 -0.032 0.000 0.433 139 T N 1.641 116.186 114.554 -0.015 0.000 2.896 139 T HA 0.583 4.918 4.350 -0.218 -0.116 0.297 139 T C -1.340 173.198 174.700 -0.270 0.000 1.108 139 T CA -2.093 59.890 62.100 -0.195 0.000 1.004 139 T CB 2.364 71.073 68.868 -0.266 0.000 1.159 139 T HN -0.292 7.992 8.240 0.072 0.000 0.499 140 G N 2.302 110.785 108.800 -0.528 0.000 2.336 140 G HA2 0.118 3.606 3.960 -0.787 0.000 0.300 140 G HA3 0.118 4.120 3.960 -0.148 -0.131 0.300 140 G C -2.245 172.337 174.900 -0.530 0.000 1.375 140 G CA 0.433 45.234 45.100 -0.498 0.000 0.885 140 G HN -0.451 7.490 8.290 -0.582 0.000 0.599 141 F N 0.530 120.355 119.950 -0.209 0.000 2.986 141 F HA 0.339 4.740 4.527 -0.211 0.000 0.297 141 F C 0.010 175.571 175.800 -0.398 0.000 1.210 141 F CA -1.594 56.224 58.000 -0.304 0.000 1.346 141 F CB -0.680 37.997 39.000 -0.539 0.000 1.007 141 F HN 0.503 8.733 8.300 -0.117 0.000 0.512 142 G N -0.877 107.826 108.800 -0.162 0.000 2.511 142 G HA2 0.301 3.859 3.960 -0.670 0.000 0.316 142 G HA3 0.301 4.214 3.960 -0.157 -0.047 0.316 142 G C -1.302 173.591 174.900 -0.011 0.000 1.210 142 G CA -1.049 43.908 45.100 -0.239 0.000 0.969 142 G HN -0.786 7.471 8.290 -0.128 -0.044 0.492 143 K N -0.986 119.489 120.400 0.124 0.000 2.606 143 K HA -0.378 4.086 4.320 0.240 0.000 0.279 143 K C -0.534 176.114 176.600 0.081 0.000 0.961 143 K CA 2.082 58.474 56.287 0.175 0.000 1.002 143 K CB 0.276 32.884 32.500 0.180 0.000 0.871 143 K HN -0.049 8.280 8.250 0.131 0.000 0.508 144 E N -1.713 118.531 120.200 0.073 0.000 2.447 144 E HA 0.295 4.925 4.350 0.003 -0.278 0.204 144 E C -0.447 176.174 176.600 0.034 0.000 0.977 144 E CA 0.652 57.071 56.400 0.032 0.000 0.950 144 E CB 1.996 31.719 29.700 0.038 0.000 0.975 144 E HN -0.274 8.331 8.360 0.092 -0.190 0.496 145 A N -1.713 121.138 122.820 0.052 0.000 2.539 145 A HA 0.378 4.725 4.320 0.044 0.000 0.296 145 A C 0.055 177.680 177.584 0.068 0.000 1.073 145 A CA -0.840 51.228 52.037 0.052 0.000 0.700 145 A CB 1.948 20.977 19.000 0.049 0.000 1.296 145 A HN -0.734 7.560 8.150 0.066 -0.105 0.405 146 S N 0.177 115.917 115.700 0.067 0.000 2.453 146 S HA -0.107 4.416 4.470 0.089 0.000 0.231 146 S C 1.291 175.945 174.600 0.089 0.000 1.005 146 S CA 2.373 60.620 58.200 0.079 0.000 0.949 146 S CB -0.142 63.099 63.200 0.068 0.000 0.774 146 S HN 0.556 8.901 8.310 0.058 0.000 0.510 147 T N -3.288 111.317 114.554 0.085 0.000 3.085 147 T HA -0.166 4.245 4.350 0.102 0.000 0.263 147 T C 0.238 175.025 174.700 0.146 0.000 1.127 147 T CA 0.290 62.452 62.100 0.103 0.000 1.103 147 T CB -0.381 68.539 68.868 0.087 0.000 0.921 147 T HN -0.383 7.867 8.240 0.073 0.034 0.510 148 D N 2.812 123.278 120.400 0.110 0.000 2.368 148 D HA -0.083 4.585 4.640 0.046 0.000 0.240 148 D C -0.346 176.024 176.300 0.117 0.000 1.169 148 D CA 0.265 54.300 54.000 0.058 0.000 0.906 148 D CB 0.893 41.691 40.800 -0.004 0.000 1.187 148 D HN -0.613 7.656 8.370 0.091 0.155 0.435 149 Y N -4.675 115.633 120.300 0.014 0.000 2.641 149 Y HA 0.122 4.662 4.550 -0.017 0.000 0.248 149 Y C -1.760 174.086 175.900 -0.090 0.000 1.170 149 Y CA -0.547 57.538 58.100 -0.025 0.000 1.201 149 Y CB 0.374 38.822 38.460 -0.020 0.000 1.232 149 Y HN -0.106 7.817 8.280 -0.597 0.000 0.537 150 L N -1.622 119.399 121.223 -0.336 0.000 2.327 150 L HA 0.213 4.351 4.340 -0.337 0.000 0.258 150 L C -1.378 175.426 176.870 -0.110 0.000 1.024 150 L CA -1.510 53.149 54.840 -0.303 0.000 0.825 150 L CB 2.635 44.517 42.059 -0.295 0.000 1.386 150 L HN -0.822 7.143 8.230 -0.336 0.063 0.417 151 Y N -0.574 119.709 120.300 -0.030 0.000 2.457 151 Y HA 0.385 4.949 4.550 0.024 0.000 0.333 151 Y C -1.604 174.297 175.900 0.001 0.000 1.119 151 Y CA -3.807 54.297 58.100 0.007 0.000 1.143 151 Y CB 0.007 38.477 38.460 0.015 0.000 1.230 151 Y HN 0.012 8.213 8.280 -0.131 0.000 0.469 152 P HA 0.020 4.527 4.420 0.145 0.000 0.271 152 P C -1.442 175.947 177.300 0.149 0.000 1.233 152 P CA -0.512 62.707 63.100 0.200 0.000 0.789 152 P CB 1.257 33.138 31.700 0.301 0.000 0.951 153 E N -1.396 118.860 120.200 0.094 0.000 2.415 153 E HA 0.048 4.334 4.350 -0.107 0.000 0.197 153 E C -0.835 175.817 176.600 0.086 0.000 1.007 153 E CA 1.177 57.573 56.400 -0.007 0.000 0.890 153 E CB 0.999 30.671 29.700 -0.047 0.000 0.891 153 E HN 0.451 8.867 8.360 0.095 0.000 0.496 154 Q N -1.023 118.910 119.800 0.221 0.000 2.266 154 Q HA 0.392 5.037 4.340 0.273 -0.141 0.261 154 Q C -0.330 175.953 176.000 0.472 0.000 0.985 154 Q CA -1.213 54.771 55.803 0.302 0.000 0.873 154 Q CB 2.009 30.782 28.738 0.058 0.000 1.306 154 Q HN -0.665 7.710 8.270 0.241 0.040 0.447 155 L N 5.545 126.946 121.223 0.296 0.000 2.456 155 L HA -0.004 3.923 4.340 -0.687 0.000 0.272 155 L C -1.208 175.585 176.870 -0.128 0.000 1.189 155 L CA 0.711 55.394 54.840 -0.261 0.000 0.846 155 L CB 0.912 42.709 42.059 -0.437 0.000 1.111 155 L HN 0.050 8.458 8.230 0.297 0.000 0.475 156 K N 4.185 124.402 120.400 -0.305 0.000 2.313 156 K HA 0.926 5.216 4.320 -0.300 -0.150 0.235 156 K C -1.579 174.839 176.600 -0.303 0.000 1.035 156 K CA -1.807 54.287 56.287 -0.322 0.000 0.868 156 K CB 3.806 36.069 32.500 -0.396 0.000 1.232 156 K HN -0.121 7.856 8.250 -0.455 0.000 0.459 157 M N -1.681 117.767 119.600 -0.253 0.000 2.603 157 M HA 0.715 5.243 4.480 -0.185 -0.159 0.275 157 M C -2.465 173.745 176.300 -0.150 0.000 1.226 157 M CA -0.075 55.113 55.300 -0.186 0.000 0.870 157 M CB 4.635 37.139 32.600 -0.160 0.000 1.716 157 M HN 0.564 8.687 8.290 -0.278 0.000 0.482 158 T N 1.277 115.767 114.554 -0.108 0.000 2.769 158 T HA 0.420 4.714 4.350 -0.094 0.000 0.306 158 T C -2.382 172.277 174.700 -0.069 0.000 1.400 158 T CA -1.170 60.876 62.100 -0.091 0.000 1.007 158 T CB 2.943 71.756 68.868 -0.091 0.000 1.392 158 T HN 0.209 8.394 8.240 -0.092 0.000 0.500 159 V N 3.188 123.061 119.914 -0.069 0.000 2.555 159 V HA 0.760 5.019 4.120 -0.065 -0.179 0.302 159 V C -1.494 174.551 176.094 -0.082 0.000 1.038 159 V CA -0.938 61.321 62.300 -0.069 0.000 0.887 159 V CB 2.338 34.124 31.823 -0.062 0.000 0.991 159 V HN 0.366 8.513 8.190 -0.072 0.000 0.434 160 V N 6.490 126.348 119.914 -0.094 0.000 3.130 160 V HA 0.331 4.379 4.120 -0.120 0.000 0.310 160 V C -2.408 173.611 176.094 -0.125 0.000 1.158 160 V CA -2.228 60.004 62.300 -0.113 0.000 1.029 160 V CB 5.371 37.136 31.823 -0.097 0.000 1.057 160 V HN 1.032 9.165 8.190 -0.094 0.000 0.436 161 K N 2.275 122.595 120.400 -0.133 0.000 2.208 161 K HA 0.799 5.251 4.320 -0.108 -0.197 0.247 161 K C -0.895 175.641 176.600 -0.106 0.000 0.953 161 K CA -2.297 53.922 56.287 -0.114 0.000 0.837 161 K CB 3.393 35.833 32.500 -0.101 0.000 1.131 161 K HN 0.485 8.644 8.250 -0.152 0.000 0.431 162 L N 1.126 122.299 121.223 -0.084 0.000 2.380 162 L HA 0.200 4.614 4.340 -0.095 -0.130 0.273 162 L C 0.171 177.052 176.870 0.018 0.000 1.138 162 L CA -0.073 54.731 54.840 -0.059 0.000 0.832 162 L CB 0.095 42.129 42.059 -0.041 0.000 1.124 162 L HN 0.566 8.746 8.230 -0.084 0.000 0.454 163 I N -2.637 117.936 120.570 0.004 0.000 2.982 163 I HA 0.451 4.692 4.170 0.117 0.000 0.312 163 I C -1.141 174.953 176.117 -0.038 0.000 1.041 163 I CA -1.896 59.422 61.300 0.031 0.000 1.053 163 I CB 2.349 40.355 38.000 0.011 0.000 1.248 163 I HN 0.162 8.352 8.210 -0.034 0.000 0.471 164 S N -0.091 115.533 115.700 -0.128 0.000 2.681 164 S HA 0.164 4.538 4.470 -0.160 0.000 0.270 164 S C 0.909 175.349 174.600 -0.267 0.000 1.209 164 S CA -1.160 56.907 58.200 -0.222 0.000 0.988 164 S CB 1.654 64.617 63.200 -0.395 0.000 1.006 164 S HN 0.324 8.538 8.310 -0.159 0.000 0.558 165 H N 2.164 121.211 119.070 -0.039 0.000 2.363 165 H HA -0.168 4.400 4.556 0.021 0.000 0.301 165 H C 2.398 177.694 175.328 -0.053 0.000 1.074 165 H CA 4.599 60.641 56.048 -0.010 0.000 1.354 165 H CB -0.139 29.631 29.762 0.014 0.000 1.397 165 H HN 0.678 8.980 8.280 0.035 0.000 0.516 166 R N -0.911 119.601 120.500 0.021 0.000 2.119 166 R HA -0.362 3.968 4.340 -0.018 0.000 0.246 166 R C 1.609 177.823 176.300 -0.144 0.000 1.146 166 R CA 3.308 59.374 56.100 -0.057 0.000 0.962 166 R CB -0.675 29.568 30.300 -0.095 0.000 0.863 166 R HN 0.376 8.672 8.270 0.044 0.000 0.442 167 E N -2.589 117.488 120.200 -0.205 0.000 2.158 167 E HA -0.216 3.912 4.350 -0.370 0.000 0.191 167 E C 1.864 178.132 176.600 -0.553 0.000 0.982 167 E CA 2.491 58.681 56.400 -0.350 0.000 0.823 167 E CB -0.102 29.449 29.700 -0.250 0.000 0.766 167 E HN -0.440 7.710 8.360 -0.190 0.096 0.468 168 c N -0.830 117.617 118.600 -0.254 0.000 2.475 168 c HA -0.200 4.354 4.570 -0.026 0.000 0.279 168 c C 0.022 174.104 174.090 -0.013 0.000 1.322 168 c CA 1.248 57.528 56.329 -0.082 0.000 1.734 168 c CB -0.813 41.732 42.510 0.058 0.000 2.005 168 c HN -0.636 7.379 8.230 -0.164 0.117 0.495 169 Q N 0.643 120.444 119.800 0.003 0.000 2.664 169 Q HA 0.102 4.695 4.340 0.159 -0.158 0.223 169 Q C 0.318 176.326 176.000 0.012 0.000 1.298 169 Q CA -0.180 55.668 55.803 0.074 0.000 0.965 169 Q CB -1.687 27.108 28.738 0.095 0.000 1.510 169 Q HN 0.171 8.431 8.270 -0.017 0.000 0.567 170 H N 0.403 119.539 119.070 0.111 0.000 2.345 170 H HA -0.412 4.187 4.556 0.071 0.000 0.343 170 H C -0.923 174.524 175.328 0.199 0.000 0.897 170 H CA 1.527 57.648 56.048 0.122 0.000 1.135 170 H CB -1.250 28.566 29.762 0.091 0.000 1.496 170 H HN 0.546 9.174 8.280 0.580 0.000 0.362 171 Y N -2.204 117.935 120.300 -0.268 0.000 2.340 171 Y HA 0.517 4.982 4.550 -0.510 -0.221 0.094 171 Y C 0.679 176.473 175.900 -0.176 0.000 1.091 171 Y CA -1.460 56.391 58.100 -0.415 0.000 1.743 171 Y CB 1.591 39.785 38.460 -0.442 0.000 1.093 171 Y HN -0.532 7.846 8.280 0.163 0.000 0.228 172 Y N -2.936 117.505 120.300 0.234 0.000 2.481 172 Y HA 0.080 4.740 4.550 0.184 0.000 0.247 172 Y C 0.353 176.354 175.900 0.167 0.000 1.151 172 Y CA -1.284 56.938 58.100 0.203 0.000 1.238 172 Y CB 0.745 39.366 38.460 0.268 0.000 1.179 172 Y HN 0.077 8.500 8.280 0.237 0.000 0.524 173 G N 0.450 109.407 108.800 0.261 0.000 2.611 173 G HA2 -0.494 3.721 3.960 0.133 0.000 0.301 173 G HA3 -0.494 3.560 3.960 0.158 0.000 0.301 173 G C 0.008 175.012 174.900 0.174 0.000 1.233 173 G CA 1.437 46.642 45.100 0.175 0.000 0.993 173 G HN -0.533 7.890 8.290 0.222 0.000 0.553 174 S N 1.092 116.875 115.700 0.139 0.000 2.634 174 S HA 0.001 4.549 4.470 0.131 0.000 0.221 174 S C -0.057 174.630 174.600 0.146 0.000 0.952 174 S CA 0.088 58.362 58.200 0.124 0.000 0.930 174 S CB -0.217 63.028 63.200 0.074 0.000 0.780 174 S HN 0.216 8.596 8.310 0.117 0.000 0.498 175 E N 0.543 120.852 120.200 0.181 0.000 2.208 175 E HA -0.182 4.220 4.350 0.086 0.000 0.193 175 E C -0.732 176.023 176.600 0.257 0.000 0.988 175 E CA 1.312 57.797 56.400 0.142 0.000 0.828 175 E CB 0.379 30.120 29.700 0.069 0.000 0.763 175 E HN -0.266 8.143 8.360 0.215 0.081 0.478 176 V N -0.346 119.774 119.914 0.343 0.000 2.432 176 V HA -0.012 4.376 4.120 0.446 0.000 0.275 176 V C -0.445 175.818 176.094 0.282 0.000 1.043 176 V CA 0.205 62.731 62.300 0.378 0.000 0.925 176 V CB 0.196 32.249 31.823 0.385 0.000 0.985 176 V HN -0.677 7.676 8.190 0.326 0.033 0.466 177 T N 3.208 117.922 114.554 0.267 0.000 2.870 177 T HA 0.368 4.798 4.350 0.132 0.000 0.277 177 T C 0.824 175.592 174.700 0.114 0.000 1.000 177 T CA -2.117 60.087 62.100 0.172 0.000 0.982 177 T CB 2.216 71.189 68.868 0.175 0.000 1.249 177 T HN -0.313 8.109 8.240 0.302 0.000 0.589 178 T N -3.921 110.641 114.554 0.013 0.000 3.051 178 T HA -0.221 3.934 4.350 -0.324 0.000 0.269 178 T C 0.868 175.537 174.700 -0.052 0.000 1.127 178 T CA 2.626 64.665 62.100 -0.102 0.000 1.107 178 T CB -0.469 68.367 68.868 -0.054 0.000 0.898 178 T HN 0.179 8.435 8.240 0.025 0.000 0.517 179 K N 0.850 121.283 120.400 0.055 0.000 2.493 179 K HA 0.191 4.469 4.320 -0.070 0.000 0.207 179 K C -1.578 175.140 176.600 0.196 0.000 1.033 179 K CA -0.539 55.797 56.287 0.082 0.000 1.161 179 K CB -0.090 32.494 32.500 0.140 0.000 0.873 179 K HN -0.688 7.569 8.250 0.102 0.055 0.491 180 M N -2.177 117.533 119.600 0.183 0.000 2.631 180 M HA 0.724 5.489 4.480 0.215 -0.156 0.288 180 M C -1.917 174.522 176.300 0.233 0.000 1.260 180 M CA -0.892 54.543 55.300 0.225 0.000 0.842 180 M CB 5.569 38.331 32.600 0.270 0.000 1.743 180 M HN -0.639 7.656 8.290 0.162 0.092 0.461 181 L N -3.456 117.877 121.223 0.183 0.000 2.393 181 L HA 0.530 4.891 4.340 0.036 0.000 0.260 181 L C -1.745 175.190 176.870 0.108 0.000 1.002 181 L CA -1.472 53.430 54.840 0.103 0.000 0.818 181 L CB 5.052 47.158 42.059 0.079 0.000 1.369 181 L HN 0.473 8.817 8.230 0.189 0.000 0.412 182 c N -0.889 117.721 118.600 0.017 0.000 2.561 182 c HA 1.028 5.886 4.570 0.157 -0.194 0.319 182 c C -1.251 172.862 174.090 0.038 0.000 1.198 182 c CA -1.333 55.042 56.329 0.076 0.000 1.665 182 c CB 2.878 45.413 42.510 0.042 0.000 2.258 182 c HN 0.796 8.971 8.230 -0.092 0.000 0.493 183 A N 1.540 124.418 122.820 0.097 0.000 2.486 183 A HA 1.095 5.532 4.320 -0.068 -0.158 0.300 183 A C -2.614 174.968 177.584 -0.004 0.000 1.048 183 A CA -1.057 50.967 52.037 -0.023 0.000 0.696 183 A CB 3.528 22.404 19.000 -0.207 0.000 1.278 183 A HN 0.636 8.908 8.150 0.204 0.000 0.405 184 A N 1.120 123.870 122.820 -0.118 0.000 4.431 184 A HA 0.493 4.729 4.320 -0.141 0.000 0.247 184 A C -0.543 176.837 177.584 -0.339 0.000 0.974 184 A CA -0.454 51.433 52.037 -0.250 0.000 0.633 184 A CB 2.147 20.845 19.000 -0.504 0.000 1.698 184 A HN 0.631 8.699 8.150 -0.137 0.000 0.843 185 Q N -0.527 119.088 119.800 -0.308 0.000 2.065 185 Q HA -0.424 3.913 4.340 -0.004 0.000 0.304 185 Q C -0.792 175.194 176.000 -0.022 0.000 1.022 185 Q CA 0.761 56.496 55.803 -0.114 0.000 1.010 185 Q CB -1.695 27.024 28.738 -0.031 0.000 1.344 185 Q HN 0.526 8.634 8.270 -0.269 0.000 0.543 186 W N -7.510 113.772 121.300 -0.030 0.000 7.168 186 W HA -0.281 4.352 4.660 -0.045 0.000 0.415 186 W C -0.620 175.880 176.519 -0.031 0.000 1.614 186 W CA 0.133 57.453 57.345 -0.041 0.000 1.165 186 W CB -2.705 26.719 29.460 -0.060 0.000 2.824 186 W HN 0.057 7.668 8.180 -0.948 0.000 1.619 187 K N -2.720 117.700 120.400 0.032 0.000 2.329 187 K HA 0.215 4.568 4.320 0.055 0.000 0.198 187 K C 0.136 176.739 176.600 0.005 0.000 1.085 187 K CA 0.106 56.408 56.287 0.025 0.000 0.961 187 K CB 2.268 34.764 32.500 -0.007 0.000 0.971 187 K HN -0.106 8.377 8.250 -0.063 -0.271 0.502 188 T N -2.537 112.003 114.554 -0.023 0.000 2.916 188 T HA 0.362 4.841 4.350 -0.017 -0.139 0.292 188 T C -2.308 172.384 174.700 -0.012 0.000 1.064 188 T CA -1.525 60.559 62.100 -0.026 0.000 1.011 188 T CB 2.539 71.375 68.868 -0.053 0.000 1.152 188 T HN -0.679 7.531 8.240 -0.051 0.000 0.510 189 D N 0.925 121.326 120.400 0.002 0.000 2.827 189 D HA 0.224 4.887 4.640 0.038 0.000 0.336 189 D C -1.965 174.356 176.300 0.035 0.000 1.374 189 D CA -0.901 53.120 54.000 0.034 0.000 0.794 189 D CB 2.087 42.923 40.800 0.059 0.000 1.364 189 D HN -0.456 7.908 8.370 -0.011 0.000 0.464 190 S N -1.923 113.813 115.700 0.060 0.000 2.730 190 S HA 0.260 4.820 4.470 0.027 -0.074 0.284 190 S C -1.592 173.023 174.600 0.025 0.000 1.153 190 S CA -0.640 57.585 58.200 0.041 0.000 0.995 190 S CB 1.954 65.186 63.200 0.053 0.000 1.058 190 S HN 0.262 8.620 8.310 0.079 0.000 0.552 191 c N -1.953 116.660 118.600 0.022 0.000 3.284 191 c HA 0.125 4.723 4.570 0.047 0.000 0.348 191 c C -1.542 172.582 174.090 0.056 0.000 1.448 191 c CA -0.407 55.949 56.329 0.045 0.000 1.223 191 c CB 2.988 45.531 42.510 0.055 0.000 1.588 191 c HN 0.277 8.747 8.230 0.016 -0.230 0.451 192 Q N 2.387 122.245 119.800 0.097 0.000 2.308 192 Q HA -0.363 4.057 4.340 0.134 0.000 0.313 192 Q C 0.662 176.730 176.000 0.112 0.000 1.075 192 Q CA 2.341 58.229 55.803 0.141 0.000 0.995 192 Q CB 0.495 29.352 28.738 0.200 0.000 1.107 192 Q HN 0.630 8.961 8.270 0.101 0.000 0.380 193 G N 5.871 114.703 108.800 0.054 0.000 2.259 193 G HA2 -0.390 3.492 3.960 -0.130 0.000 0.217 193 G HA3 -0.390 3.176 3.960 -0.657 0.000 0.217 193 G C 0.153 175.008 174.900 -0.074 0.000 1.001 193 G CA 0.601 45.573 45.100 -0.213 0.000 0.627 193 G HN 0.887 9.236 8.290 0.099 0.000 0.501 194 D N 0.709 121.104 120.400 -0.009 0.000 2.354 194 D HA 0.072 4.760 4.640 0.080 0.000 0.209 194 D C 0.181 176.520 176.300 0.064 0.000 1.015 194 D CA 1.047 55.074 54.000 0.045 0.000 0.867 194 D CB 0.676 41.493 40.800 0.028 0.000 0.933 194 D HN 0.302 8.483 8.370 0.004 0.191 0.520 195 S N -0.827 114.894 115.700 0.035 0.000 2.599 195 S HA -0.581 4.064 4.470 0.049 -0.146 0.303 195 S C 0.975 175.542 174.600 -0.054 0.000 1.267 195 S CA 2.638 60.844 58.200 0.010 0.000 1.055 195 S CB 0.050 63.229 63.200 -0.035 0.000 0.790 195 S HN -0.284 8.018 8.310 0.043 0.034 0.500 196 G N 4.023 112.802 108.800 -0.036 0.000 2.253 196 G HA2 -0.455 3.486 3.960 -0.032 0.000 0.251 196 G HA3 -0.455 3.568 3.960 -0.096 -0.120 0.251 196 G C -0.315 174.612 174.900 0.045 0.000 0.998 196 G CA 0.136 45.214 45.100 -0.036 0.000 0.621 196 G HN 0.594 8.885 8.290 0.001 0.000 0.524 197 G N 0.956 109.827 108.800 0.119 0.000 2.572 197 G HA2 0.358 4.450 3.960 0.220 0.000 0.261 197 G HA3 0.358 4.515 3.960 0.328 0.000 0.261 197 G C -2.634 172.402 174.900 0.226 0.000 1.197 197 G CA -2.046 43.197 45.100 0.238 0.000 0.870 197 G HN -0.277 7.978 8.290 0.105 0.098 0.548 198 P HA 0.517 5.202 4.420 0.170 -0.163 0.278 198 P C -1.705 175.703 177.300 0.180 0.000 1.258 198 P CA -1.154 62.074 63.100 0.212 0.000 0.811 198 P CB 1.917 33.758 31.700 0.236 0.000 1.063 199 L N 1.434 122.713 121.223 0.093 0.000 2.372 199 L HA 0.455 4.910 4.340 -0.039 -0.139 0.273 199 L C -2.083 174.764 176.870 -0.038 0.000 0.989 199 L CA -0.825 53.989 54.840 -0.044 0.000 0.841 199 L CB 2.168 44.089 42.059 -0.231 0.000 1.225 199 L HN -0.096 8.182 8.230 0.080 0.000 0.414 200 V N 7.665 127.567 119.914 -0.020 0.000 2.555 200 V HA 0.909 5.217 4.120 -0.081 -0.237 0.302 200 V C -0.933 175.131 176.094 -0.050 0.000 1.038 200 V CA -1.715 60.561 62.300 -0.040 0.000 0.887 200 V CB 2.624 34.460 31.823 0.022 0.000 0.991 200 V HN 0.652 8.840 8.190 -0.003 0.000 0.434 201 c N 4.038 122.597 118.600 -0.070 0.000 3.285 201 c HA 0.449 4.989 4.570 -0.050 0.000 0.320 201 c C -1.552 172.503 174.090 -0.059 0.000 1.411 201 c CA -1.653 54.640 56.329 -0.061 0.000 1.429 201 c CB 4.216 46.685 42.510 -0.069 0.000 1.812 201 c HN 0.880 9.057 8.230 -0.088 0.000 0.454 202 S N 0.808 116.480 115.700 -0.048 0.000 2.525 202 S HA 1.000 5.668 4.470 -0.051 -0.228 0.290 202 S C -0.871 173.704 174.600 -0.041 0.000 1.152 202 S CA -0.971 57.203 58.200 -0.043 0.000 1.072 202 S CB 1.305 64.487 63.200 -0.030 0.000 1.027 202 S HN 0.330 8.613 8.310 -0.046 0.000 0.500 203 L N 4.044 125.244 121.223 -0.038 0.000 2.439 203 L HA 0.337 4.662 4.340 -0.026 0.000 0.270 203 L C -0.569 176.287 176.870 -0.023 0.000 0.972 203 L CA -0.173 54.650 54.840 -0.028 0.000 0.836 203 L CB 2.834 44.879 42.059 -0.023 0.000 1.255 203 L HN 0.487 8.692 8.230 -0.043 0.000 0.404 204 Q N 3.864 123.654 119.800 -0.017 0.000 2.437 204 Q HA -0.417 3.916 4.340 -0.012 0.000 0.274 204 Q C -0.202 175.789 176.000 -0.014 0.000 1.165 204 Q CA 0.723 56.518 55.803 -0.013 0.000 0.925 204 Q CB -1.492 27.240 28.738 -0.009 0.000 1.327 204 Q HN 0.889 9.149 8.270 -0.018 0.000 0.505 205 G N -5.395 103.395 108.800 -0.016 0.000 2.258 205 G HA2 -0.381 3.572 3.960 -0.011 0.000 0.233 205 G HA3 -0.381 3.573 3.960 -0.010 0.000 0.233 205 G C -0.641 174.250 174.900 -0.016 0.000 1.006 205 G CA -0.341 44.752 45.100 -0.013 0.000 0.620 205 G HN 0.016 8.271 8.290 -0.019 0.024 0.511 206 R N 0.314 120.798 120.500 -0.027 0.000 2.549 206 R HA 0.187 4.509 4.340 -0.031 0.000 0.267 206 R C -1.269 174.994 176.300 -0.061 0.000 1.045 206 R CA -1.289 54.786 56.100 -0.041 0.000 1.115 206 R CB 1.320 31.588 30.300 -0.053 0.000 1.121 206 R HN -0.241 7.940 8.270 -0.027 0.074 0.543 207 M N 0.981 120.524 119.600 -0.096 0.000 2.080 207 M HA 0.397 4.963 4.480 -0.093 -0.142 0.350 207 M C -0.585 175.579 176.300 -0.227 0.000 1.173 207 M CA -1.886 53.329 55.300 -0.141 0.000 1.052 207 M CB -0.151 32.346 32.600 -0.171 0.000 1.577 207 M HN 0.617 8.848 8.290 -0.098 0.000 0.455 208 T N 5.277 119.723 114.554 -0.180 0.000 2.856 208 T HA 0.513 4.934 4.350 -0.202 -0.193 0.283 208 T C -1.206 173.391 174.700 -0.171 0.000 1.008 208 T CA -0.997 61.001 62.100 -0.170 0.000 0.997 208 T CB 2.437 71.249 68.868 -0.094 0.000 0.992 208 T HN 1.121 9.173 8.240 -0.134 0.109 0.454 209 L N 6.337 127.458 121.223 -0.169 0.000 2.433 209 L HA 0.064 4.441 4.340 -0.125 -0.112 0.284 209 L C -0.628 176.210 176.870 -0.052 0.000 1.120 209 L CA 0.142 54.911 54.840 -0.117 0.000 0.879 209 L CB -0.238 41.763 42.059 -0.096 0.000 1.232 209 L HN 0.352 8.479 8.230 -0.172 0.000 0.454 210 T N 6.646 121.172 114.554 -0.047 0.000 3.031 210 T HA 0.114 4.463 4.350 -0.002 0.000 0.254 210 T C -0.004 174.701 174.700 0.009 0.000 1.060 210 T CA 3.139 65.226 62.100 -0.022 0.000 1.135 210 T CB 1.080 69.918 68.868 -0.050 0.000 0.896 210 T HN 0.460 8.662 8.240 -0.064 0.000 0.472 211 G N -2.152 106.653 108.800 0.007 0.000 2.694 211 G HA2 0.691 4.937 3.960 0.116 0.000 0.290 211 G HA3 0.691 4.711 3.960 0.100 0.000 0.290 211 G C -3.394 171.613 174.900 0.179 0.000 1.386 211 G CA -0.795 44.367 45.100 0.102 0.000 0.872 211 G HN -0.574 7.704 8.290 -0.020 0.000 0.475 212 I N -1.238 119.475 120.570 0.238 0.000 2.509 212 I HA 0.576 5.059 4.170 0.188 -0.201 0.293 212 I C -0.262 175.976 176.117 0.202 0.000 1.020 212 I CA -1.385 60.026 61.300 0.184 0.000 1.088 212 I CB 3.915 41.958 38.000 0.072 0.000 1.267 212 I HN -0.470 7.968 8.210 0.242 -0.083 0.430 213 V N 6.336 126.337 119.914 0.145 0.000 2.599 213 V HA -0.233 3.526 4.120 -0.602 0.000 0.300 213 V C -1.116 174.921 176.094 -0.095 0.000 1.034 213 V CA 2.050 64.271 62.300 -0.132 0.000 1.115 213 V CB -0.556 31.263 31.823 -0.006 0.000 0.934 213 V HN 0.618 8.808 8.190 0.177 0.105 0.485 214 S N 6.532 122.108 115.700 -0.207 0.000 3.429 214 S HA 0.430 4.994 4.470 0.156 0.000 0.237 214 S C -1.439 173.242 174.600 0.135 0.000 1.037 214 S CA 0.543 58.772 58.200 0.049 0.000 0.806 214 S CB 2.172 65.460 63.200 0.146 0.000 0.882 214 S HN 0.042 8.040 8.310 -0.519 0.000 0.556 215 W N -3.127 118.090 121.300 -0.139 0.000 2.940 215 W HA 0.298 4.915 4.660 -0.073 0.000 0.394 215 W C -2.612 173.830 176.519 -0.129 0.000 1.155 215 W CA -1.157 56.125 57.345 -0.105 0.000 1.165 215 W CB 1.163 30.563 29.460 -0.101 0.000 1.492 215 W HN -0.424 7.520 8.180 -0.393 0.000 0.593 216 G N -3.601 105.252 108.800 0.087 0.000 2.361 216 G HA2 0.061 3.846 3.960 -0.293 0.000 0.299 216 G HA3 0.061 3.985 3.960 -0.061 0.000 0.299 216 G C -2.398 172.593 174.900 0.152 0.000 1.544 216 G CA 0.319 45.393 45.100 -0.044 0.000 0.860 216 G HN -0.165 8.337 8.290 0.352 0.000 0.610 220 c N 0.912 119.553 118.600 0.068 0.000 2.431 220 c HA 0.169 4.895 4.570 0.070 -0.114 0.321 220 c C -0.205 173.928 174.090 0.071 0.000 1.202 220 c CA -0.555 55.815 56.329 0.068 0.000 1.398 220 c CB 1.011 43.559 42.510 0.063 0.000 2.047 220 c HN 0.270 8.536 8.230 0.060 0.000 0.465 221 A N 4.451 127.326 122.820 0.092 0.000 2.687 221 A HA -0.374 4.095 4.320 0.173 -0.046 0.299 221 A C -1.656 176.013 177.584 0.141 0.000 1.497 221 A CA 0.991 53.107 52.037 0.132 0.000 0.751 221 A CB -1.581 17.474 19.000 0.093 0.000 1.048 221 A HN 0.639 9.179 8.150 0.090 -0.335 0.464 222 L N -2.405 118.877 121.223 0.099 0.000 2.543 222 L HA -0.071 4.255 4.340 -0.025 0.000 0.181 222 L C 1.153 177.897 176.870 -0.209 0.000 1.437 222 L CA -0.149 54.671 54.840 -0.034 0.000 3.059 222 L CB 0.446 42.462 42.059 -0.072 0.000 2.916 222 L HN -0.457 7.837 8.230 0.106 0.000 1.037 223 D N -3.716 115.300 120.400 -2.308 0.000 3.058 223 D HA -0.332 2.921 4.640 -2.312 0.000 0.207 223 D C -1.208 174.233 176.300 -1.433 0.000 1.158 223 D CA 1.771 54.574 54.000 -1.994 0.000 0.597 223 D CB -1.757 38.145 40.800 -1.497 0.000 1.098 223 D HN 0.139 5.985 8.370 -4.208 0.000 0.405 224 K N -3.785 116.082 120.400 -0.888 0.000 2.992 224 K HA 0.515 4.189 4.320 -1.077 0.000 0.178 224 K C -2.551 173.990 176.600 -0.097 0.000 1.122 224 K CA -3.745 52.211 56.287 -0.551 0.000 0.926 224 K CB 0.338 32.717 32.500 -0.201 0.000 1.121 224 K HN -0.884 6.839 8.250 -0.878 0.000 0.610 225 P HA -0.160 4.408 4.420 0.246 0.000 0.272 225 P C -0.947 176.435 177.300 0.137 0.000 1.248 225 P CA 0.047 63.242 63.100 0.159 0.000 0.799 225 P CB 0.945 32.733 31.700 0.146 0.000 0.997 226 G N -2.858 106.012 108.800 0.117 0.000 2.389 226 G HA2 0.579 4.466 3.960 -0.121 0.000 0.317 226 G HA3 0.579 4.546 3.960 0.012 0.000 0.317 226 G C -2.180 172.638 174.900 -0.137 0.000 1.137 226 G CA -1.112 43.964 45.100 -0.040 0.000 0.870 226 G HN 0.203 8.591 8.290 0.163 0.000 0.496 227 V N 2.719 122.267 119.914 -0.610 0.000 2.513 227 V HA 0.797 5.006 4.120 -0.161 -0.185 0.299 227 V C -0.875 174.805 176.094 -0.690 0.000 1.035 227 V CA -1.295 60.634 62.300 -0.618 0.000 0.889 227 V CB 2.030 32.984 31.823 -1.449 0.000 0.988 227 V HN 0.274 8.008 8.190 -0.760 0.000 0.440 228 Y N 5.055 125.275 120.300 -0.134 0.000 2.524 228 Y HA 0.719 5.429 4.550 -0.019 -0.172 0.344 228 Y C 0.487 176.405 175.900 0.030 0.000 1.012 228 Y CA -2.328 55.753 58.100 -0.031 0.000 1.068 228 Y CB 3.413 41.861 38.460 -0.020 0.000 1.249 228 Y HN 1.005 9.422 8.280 0.227 0.000 0.468 229 T N 3.659 118.313 114.554 0.167 0.000 2.919 229 T HA -0.039 4.406 4.350 0.157 0.000 0.302 229 T C -0.725 174.073 174.700 0.164 0.000 1.031 229 T CA 1.855 64.025 62.100 0.116 0.000 1.127 229 T CB 0.599 69.429 68.868 -0.064 0.000 0.952 229 T HN 0.194 8.522 8.240 0.148 0.000 0.540 230 R N 7.406 128.041 120.500 0.225 0.000 2.593 230 R HA 0.098 4.510 4.340 0.120 0.000 0.282 230 R C 1.160 177.639 176.300 0.298 0.000 1.300 230 R CA -0.525 55.674 56.100 0.164 0.000 1.221 230 R CB -0.489 29.801 30.300 -0.016 0.000 1.157 230 R HN -0.243 8.208 8.270 0.303 0.000 0.555 231 V N 7.757 127.802 119.914 0.218 0.000 2.324 231 V HA -0.600 3.710 4.120 0.318 0.000 0.250 231 V C 1.339 177.565 176.094 0.219 0.000 1.060 231 V CA 4.274 66.715 62.300 0.235 0.000 1.042 231 V CB -0.308 31.581 31.823 0.110 0.000 0.650 231 V HN -0.053 8.225 8.190 0.146 0.000 0.450 232 S N 0.089 115.885 115.700 0.161 0.000 2.420 232 S HA -0.373 4.100 4.470 0.005 0.000 0.237 232 S C 1.365 175.863 174.600 -0.170 0.000 1.023 232 S CA 3.528 61.771 58.200 0.070 0.000 0.991 232 S CB -0.280 63.020 63.200 0.165 0.000 0.792 232 S HN 0.345 8.749 8.310 0.156 0.000 0.488 233 H N 0.007 118.900 119.070 -0.295 0.000 2.539 233 H HA 0.082 3.871 4.556 -1.278 0.000 0.269 233 H C 0.325 175.244 175.328 -0.682 0.000 0.980 233 H CA 0.972 56.641 56.048 -0.631 0.000 1.152 233 H CB -0.197 29.367 29.762 -0.330 0.000 1.407 233 H HN -0.436 7.871 8.280 0.307 0.157 0.564 234 F N -3.215 116.702 119.950 -0.054 0.000 2.746 234 F HA 0.134 4.720 4.527 0.100 0.000 0.320 234 F C -0.160 175.711 175.800 0.117 0.000 1.097 234 F CA 0.310 58.353 58.000 0.071 0.000 1.195 234 F CB 1.764 40.824 39.000 0.099 0.000 1.056 234 F HN -0.058 8.139 8.300 0.141 0.187 0.562 235 L N 1.786 123.069 121.223 0.099 0.000 2.021 235 L HA -0.327 4.074 4.340 0.102 0.000 0.215 235 L C -0.591 176.333 176.870 0.090 0.000 1.074 235 L CA 5.096 59.974 54.840 0.065 0.000 0.760 235 L CB -3.364 38.669 42.059 -0.042 0.000 0.889 235 L HN -0.323 7.887 8.230 -0.034 0.000 0.433 236 P HA -0.285 4.176 4.420 0.067 0.000 0.214 236 P C 1.505 178.918 177.300 0.189 0.000 1.169 236 P CA 3.413 66.585 63.100 0.119 0.000 0.908 236 P CB -0.544 31.236 31.700 0.133 0.000 0.791 237 W N -1.931 119.455 121.300 0.143 0.000 2.311 237 W HA -0.307 4.500 4.660 0.245 0.000 0.326 237 W C 2.331 178.985 176.519 0.224 0.000 1.239 237 W CA 3.456 60.949 57.345 0.248 0.000 1.258 237 W CB -0.289 29.421 29.460 0.416 0.000 1.165 237 W HN -0.885 7.561 8.180 0.442 0.000 0.466 238 I N -1.162 119.556 120.570 0.247 0.000 2.074 238 I HA -0.762 3.252 4.170 -0.261 0.000 0.238 238 I C 2.231 178.230 176.117 -0.196 0.000 1.037 238 I CA 4.694 65.959 61.300 -0.059 0.000 1.301 238 I CB -0.570 37.460 38.000 0.051 0.000 1.016 238 I HN 0.073 8.594 8.210 0.519 0.000 0.400 239 R N -0.837 119.598 120.500 -0.109 0.000 2.133 239 R HA -0.378 3.854 4.340 -0.181 0.000 0.245 239 R C 2.735 178.899 176.300 -0.227 0.000 1.137 239 R CA 2.946 58.956 56.100 -0.151 0.000 0.947 239 R CB -0.127 30.127 30.300 -0.076 0.000 0.865 239 R HN 0.076 8.333 8.270 -0.021 0.000 0.437 240 S N -2.899 112.662 115.700 -0.232 0.000 2.423 240 S HA -0.244 4.043 4.470 -0.304 0.000 0.238 240 S C 1.160 175.357 174.600 -0.671 0.000 1.028 240 S CA 3.046 60.999 58.200 -0.412 0.000 1.000 240 S CB -0.120 62.794 63.200 -0.475 0.000 0.797 240 S HN 0.001 8.229 8.310 -0.136 0.000 0.487 241 H N -1.647 117.140 119.070 -0.472 0.000 2.604 241 H HA 0.205 4.542 4.556 -0.364 0.000 0.273 241 H C 0.599 175.508 175.328 -0.699 0.000 0.971 241 H CA 1.146 56.873 56.048 -0.536 0.000 1.249 241 H CB 1.288 30.630 29.762 -0.700 0.000 1.449 241 H HN -0.185 7.711 8.280 -0.379 0.156 0.512 242 T N 3.222 117.368 114.554 -0.679 0.000 3.465 242 T HA 0.126 3.756 4.350 -1.201 0.000 0.323 242 T C -1.525 172.940 174.700 -0.391 0.000 1.774 242 T CA 0.245 61.819 62.100 -0.876 0.000 1.348 242 T CB -1.203 67.098 68.868 -0.946 0.000 1.147 242 T HN -0.056 7.867 8.240 -0.529 0.000 0.778 243 K N 0.000 120.255 120.400 -0.241 0.000 2.780 243 K HA 0.000 4.238 4.320 -0.136 0.000 0.191 243 K CA 0.000 56.208 56.287 -0.133 0.000 0.838 243 K CB 0.000 32.423 32.500 -0.127 0.000 1.064 243 K HN 0.000 8.066 8.250 -0.228 0.047 0.543