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 3gxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEVTLLDSRS VQGELGWIAS PLEGGWEEVS IMDEKNTPIR TYQVcNVMEP DATA SEQUENCE SQNNWLRTDW ITREGAQRVY IEIKFTLRDc NSLPXXXGTc KETFNLYYYE DATA SEQUENCE SDNDKERFIX ENQFVKIDTI AADESFTQVD IGDRIMKLNT EIRDVGPLSK DATA SEQUENCE KGFYLAFQDV GAcIALVSVR VFYKK 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 1 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.414 175.510 -0.160 0.000 1.280 1 N CA 0.000 52.980 53.050 -0.117 0.000 0.885 1 N CB 0.000 38.415 38.487 -0.121 0.000 1.341 2 E N 1.230 121.311 120.200 -0.198 0.000 2.415 2 E HA 0.305 4.643 4.350 -0.020 0.000 0.302 2 E C -1.493 174.970 176.600 -0.229 0.000 0.907 2 E CA -0.247 56.016 56.400 -0.228 0.000 0.798 2 E CB 3.140 32.547 29.700 -0.489 0.000 1.315 2 E HN -0.133 8.227 8.360 -0.000 0.000 0.396 3 V N 3.127 122.827 119.914 -0.356 0.000 2.368 3 V HA 0.171 4.279 4.120 -0.020 0.000 0.266 3 V C 0.285 176.291 176.094 -0.147 0.000 1.045 3 V CA -0.112 61.962 62.300 -0.378 0.000 0.899 3 V CB 1.116 32.484 31.823 -0.759 0.000 1.006 3 V HN 0.678 8.868 8.190 -0.000 0.000 0.470 4 T N 6.796 121.353 114.554 0.004 0.000 2.919 4 T HA 0.328 4.666 4.350 -0.020 0.000 0.302 4 T C 0.983 175.770 174.700 0.146 0.000 1.031 4 T CA 0.072 62.252 62.100 0.133 0.000 1.127 4 T CB 0.822 69.744 68.868 0.089 0.000 0.952 4 T HN 0.477 8.717 8.240 -0.000 0.000 0.540 5 L N 2.252 123.583 121.223 0.181 0.000 2.966 5 L HA 0.507 4.835 4.340 -0.020 0.000 0.262 5 L C -0.495 176.417 176.870 0.071 0.000 1.165 5 L CA -0.096 54.820 54.840 0.125 0.000 0.978 5 L CB 0.484 42.624 42.059 0.135 0.000 1.337 5 L HN 0.356 8.586 8.230 -0.000 0.000 0.563 6 L N -0.365 120.930 121.223 0.120 0.000 3.206 6 L HA 0.447 4.775 4.340 -0.020 0.000 0.260 6 L C -2.375 174.599 176.870 0.174 0.000 0.959 6 L CA -0.229 54.688 54.840 0.129 0.000 1.061 6 L CB 1.717 43.836 42.059 0.101 0.000 1.760 6 L HN -0.148 8.082 8.230 -0.000 0.000 0.495 7 D N 1.901 122.398 120.400 0.162 0.000 2.602 7 D HA 0.317 4.945 4.640 -0.020 0.000 0.245 7 D C 0.755 177.142 176.300 0.147 0.000 1.325 7 D CA 0.480 54.572 54.000 0.153 0.000 0.952 7 D CB 2.023 42.885 40.800 0.103 0.000 1.317 7 D HN 0.639 9.009 8.370 -0.000 0.000 0.577 8 S N 3.533 119.339 115.700 0.176 0.000 2.419 8 S HA -0.205 4.253 4.470 -0.020 0.000 0.235 8 S C 1.575 176.192 174.600 0.028 0.000 1.019 8 S CA 0.736 59.003 58.200 0.112 0.000 0.982 8 S CB -0.060 63.195 63.200 0.092 0.000 0.789 8 S HN 0.526 8.836 8.310 -0.000 0.000 0.490 9 R N 1.606 122.130 120.500 0.039 0.000 2.115 9 R HA 0.077 4.405 4.340 -0.020 0.000 0.226 9 R C 1.387 177.692 176.300 0.009 0.000 1.100 9 R CA 1.320 57.426 56.100 0.010 0.000 0.980 9 R CB -0.308 30.001 30.300 0.015 0.000 0.875 9 R HN 0.625 8.895 8.270 -0.000 0.000 0.445 10 S N -0.344 115.374 115.700 0.029 0.000 2.562 10 S HA 0.159 4.617 4.470 -0.020 0.000 0.246 10 S C 0.822 175.444 174.600 0.037 0.000 1.056 10 S CA -0.526 57.690 58.200 0.026 0.000 1.042 10 S CB 1.149 64.365 63.200 0.027 0.000 0.822 10 S HN 0.018 8.328 8.310 -0.000 0.000 0.465 11 V N 0.886 120.824 119.914 0.040 0.000 3.647 11 V HA 0.139 4.247 4.120 -0.020 0.000 0.279 11 V C 0.323 176.437 176.094 0.033 0.000 1.314 11 V CA 0.407 62.740 62.300 0.055 0.000 1.125 11 V CB -0.633 31.244 31.823 0.089 0.000 0.907 11 V HN 0.591 8.781 8.190 -0.000 0.000 0.434 12 Q N -0.727 119.080 119.800 0.011 0.000 0.380 12 Q HA -0.159 4.169 4.340 -0.020 0.000 0.326 12 Q C 0.826 176.823 176.000 -0.006 0.000 1.091 12 Q CA 1.799 57.602 55.803 0.000 0.000 0.214 12 Q CB -1.426 27.318 28.738 0.010 0.000 5.642 12 Q HN 1.223 9.493 8.270 -0.000 0.000 0.305 13 G N 0.286 109.080 108.800 -0.010 0.000 2.578 13 G HA2 -0.340 3.608 3.960 -0.020 0.000 0.284 13 G HA3 -0.340 3.608 3.960 -0.020 0.000 0.284 13 G C -0.178 174.701 174.900 -0.035 0.000 1.283 13 G CA 0.839 45.931 45.100 -0.012 0.000 0.944 13 G HN 0.844 9.134 8.290 -0.000 0.000 0.558 14 E N -0.982 119.200 120.200 -0.030 0.000 2.283 14 E HA 0.501 4.839 4.350 -0.020 0.000 0.271 14 E C 1.209 177.769 176.600 -0.065 0.000 1.031 14 E CA -0.855 55.510 56.400 -0.059 0.000 0.868 14 E CB 1.085 30.765 29.700 -0.032 0.000 1.094 14 E HN 0.356 8.716 8.360 -0.000 0.000 0.401 15 L N 3.098 124.227 121.223 -0.156 0.000 2.127 15 L HA 0.194 4.522 4.340 -0.020 0.000 0.203 15 L C 1.554 178.398 176.870 -0.043 0.000 1.080 15 L CA 1.953 56.650 54.840 -0.239 0.000 0.768 15 L CB -0.663 41.043 42.059 -0.589 0.000 0.924 15 L HN 0.979 9.209 8.230 -0.000 0.000 0.444 16 G N -1.488 107.332 108.800 0.033 0.000 2.296 16 G HA2 -0.300 3.648 3.960 -0.020 0.000 0.282 16 G HA3 -0.300 3.648 3.960 -0.020 0.000 0.282 16 G C -0.106 175.019 174.900 0.375 0.000 1.014 16 G CA 0.319 45.532 45.100 0.188 0.000 0.812 16 G HN 0.194 8.484 8.290 -0.000 0.000 0.508 17 W N 0.440 121.908 121.300 0.281 0.000 2.193 17 W HA 0.450 5.100 4.660 -0.016 0.000 0.338 17 W C 1.461 178.039 176.519 0.098 0.000 1.310 17 W CA -1.254 56.179 57.345 0.148 0.000 1.243 17 W CB -0.121 29.346 29.460 0.012 0.000 1.165 17 W HN 0.452 8.632 8.180 -0.000 0.000 0.566 18 I N 1.384 122.115 120.570 0.270 0.000 2.634 18 I HA 0.595 4.752 4.170 -0.020 0.000 0.284 18 I C 0.132 176.334 176.117 0.142 0.000 1.124 18 I CA -0.381 61.021 61.300 0.170 0.000 1.417 18 I CB 0.642 38.699 38.000 0.094 0.000 1.396 18 I HN 0.310 8.520 8.210 -0.000 0.000 0.571 19 A N 4.308 127.226 122.820 0.163 0.000 2.475 19 A HA 0.701 5.008 4.320 -0.020 0.000 0.301 19 A C -0.695 177.014 177.584 0.208 0.000 1.059 19 A CA -0.598 51.553 52.037 0.190 0.000 0.710 19 A CB 1.940 21.087 19.000 0.245 0.000 1.288 19 A HN 0.726 8.876 8.150 -0.000 0.000 0.408 20 S N 2.715 118.567 115.700 0.253 0.000 2.707 20 S HA 0.689 5.147 4.470 -0.020 0.000 0.312 20 S C -2.772 171.979 174.600 0.251 0.000 1.116 20 S CA -1.408 56.917 58.200 0.208 0.000 1.078 20 S CB 1.116 64.399 63.200 0.139 0.000 0.997 20 S HN 0.586 8.896 8.310 -0.000 0.000 0.477 21 P HA 0.189 4.609 4.420 -0.000 0.000 0.274 21 P C 1.368 178.765 177.300 0.162 0.000 1.237 21 P CA -0.669 62.516 63.100 0.142 0.000 0.793 21 P CB 0.550 32.314 31.700 0.106 0.000 0.977 22 L N -0.707 120.599 121.223 0.139 0.000 2.189 22 L HA -0.073 4.255 4.340 -0.020 0.000 0.214 22 L C 0.904 177.867 176.870 0.155 0.000 1.097 22 L CA 1.357 56.286 54.840 0.147 0.000 0.764 22 L CB -1.024 41.107 42.059 0.120 0.000 0.900 22 L HN 0.484 8.714 8.230 -0.000 0.000 0.436 23 E N -1.927 118.351 120.200 0.130 0.000 2.423 23 E HA 0.535 4.873 4.350 -0.020 0.000 0.280 23 E C 0.183 176.837 176.600 0.090 0.000 1.030 23 E CA -0.579 55.891 56.400 0.118 0.000 0.812 23 E CB 1.496 31.251 29.700 0.092 0.000 1.313 23 E HN -0.033 8.327 8.360 -0.000 0.000 0.456 24 G N 0.072 108.914 108.800 0.071 0.000 2.232 24 G HA2 -0.187 3.761 3.960 -0.020 0.000 0.226 24 G HA3 -0.187 3.761 3.960 -0.020 0.000 0.226 24 G C 0.457 175.366 174.900 0.014 0.000 0.996 24 G CA 0.262 45.385 45.100 0.039 0.000 0.626 24 G HN 1.023 9.313 8.290 -0.000 0.000 0.509 25 G N -0.627 108.196 108.800 0.038 0.000 3.069 25 G HA2 0.461 4.409 3.960 -0.020 0.000 0.205 25 G HA3 0.461 4.409 3.960 -0.020 0.000 0.205 25 G C -0.236 174.648 174.900 -0.025 0.000 1.771 25 G CA -0.221 44.851 45.100 -0.047 0.000 0.739 25 G HN 0.308 8.598 8.290 -0.000 0.000 0.784 26 W N 2.049 123.404 121.300 0.092 0.000 2.253 26 W HA 0.551 5.198 4.660 -0.023 0.000 0.322 26 W C 0.235 176.882 176.519 0.213 0.000 1.342 26 W CA 0.024 57.452 57.345 0.138 0.000 1.218 26 W CB 0.563 30.084 29.460 0.101 0.000 1.205 26 W HN 0.206 8.386 8.180 -0.000 0.000 0.551 27 E N 1.466 121.939 120.200 0.455 0.000 2.272 27 E HA 0.120 4.458 4.350 -0.020 0.000 0.269 27 E C -1.106 175.580 176.600 0.144 0.000 0.877 27 E CA -1.048 55.520 56.400 0.279 0.000 0.755 27 E CB 2.061 31.840 29.700 0.132 0.000 1.192 27 E HN 0.364 8.724 8.360 -0.000 0.000 0.422 28 E N 2.785 122.923 120.200 -0.104 0.000 2.044 28 E HA 0.252 4.589 4.350 -0.020 0.000 0.282 28 E C -1.066 175.364 176.600 -0.283 0.000 1.031 28 E CA -0.288 55.770 56.400 -0.571 0.000 0.824 28 E CB 0.808 30.044 29.700 -0.773 0.000 1.076 28 E HN 0.156 8.516 8.360 -0.000 0.000 0.395 29 V N 2.589 122.366 119.914 -0.227 0.000 2.919 29 V HA 0.354 4.461 4.120 -0.020 0.000 0.316 29 V C 0.125 176.134 176.094 -0.140 0.000 1.077 29 V CA -0.804 61.417 62.300 -0.132 0.000 0.977 29 V CB 2.229 34.014 31.823 -0.064 0.000 1.039 29 V HN 0.581 8.771 8.190 -0.000 0.000 0.441 30 S N 2.644 118.284 115.700 -0.100 0.000 2.687 30 S HA 0.863 5.321 4.470 -0.020 0.000 0.283 30 S C -0.375 174.186 174.600 -0.065 0.000 1.170 30 S CA -0.443 57.703 58.200 -0.090 0.000 1.008 30 S CB 1.330 64.485 63.200 -0.076 0.000 1.026 30 S HN 0.716 9.026 8.310 -0.000 0.000 0.541 31 I N -2.266 118.268 120.570 -0.060 0.000 3.149 31 I HA 0.570 4.728 4.170 -0.020 0.000 0.310 31 I C -1.723 174.367 176.117 -0.045 0.000 1.343 31 I CA -1.211 60.060 61.300 -0.048 0.000 0.955 31 I CB 1.697 39.669 38.000 -0.046 0.000 1.309 31 I HN 0.385 8.595 8.210 -0.000 0.000 0.478 32 M N 2.892 122.467 119.600 -0.042 0.000 2.069 32 M HA 0.354 4.822 4.480 -0.020 0.000 0.349 32 M C -0.391 175.884 176.300 -0.041 0.000 1.194 32 M CA -0.122 55.155 55.300 -0.039 0.000 1.081 32 M CB -0.305 32.274 32.600 -0.035 0.000 1.500 32 M HN 0.667 8.957 8.290 -0.000 0.000 0.438 33 D N 1.763 122.139 120.400 -0.039 0.000 2.631 33 D HA -0.171 4.457 4.640 -0.020 0.000 0.225 33 D C 1.178 177.453 176.300 -0.041 0.000 1.189 33 D CA 0.748 54.724 54.000 -0.039 0.000 0.871 33 D CB 0.870 41.651 40.800 -0.032 0.000 1.224 33 D HN 0.612 8.982 8.370 -0.000 0.000 0.510 34 E N 1.305 121.478 120.200 -0.045 0.000 2.160 34 E HA -0.198 4.140 4.350 -0.020 0.000 0.195 34 E C 0.668 177.244 176.600 -0.039 0.000 0.991 34 E CA 1.194 57.566 56.400 -0.048 0.000 0.810 34 E CB 0.137 29.807 29.700 -0.051 0.000 0.742 34 E HN 0.241 8.601 8.360 -0.000 0.000 0.466 35 K N 0.546 120.926 120.400 -0.034 0.000 2.684 35 K HA 0.177 4.485 4.320 -0.020 0.000 0.215 35 K C 0.050 176.634 176.600 -0.027 0.000 1.073 35 K CA 0.278 56.548 56.287 -0.028 0.000 1.197 35 K CB -0.178 32.307 32.500 -0.025 0.000 0.955 35 K HN 0.204 8.454 8.250 -0.000 0.000 0.473 36 N N -1.637 117.045 118.700 -0.030 0.000 1.904 36 N HA -0.231 4.497 4.740 -0.020 0.000 0.217 36 N C -0.620 174.873 175.510 -0.028 0.000 1.020 36 N CA 2.030 55.063 53.050 -0.028 0.000 3.606 36 N CB -1.295 37.177 38.487 -0.024 0.000 0.733 36 N HN 0.230 8.610 8.380 -0.000 0.000 0.351 37 T N 3.826 118.365 114.554 -0.026 0.000 2.723 37 T HA 0.025 4.362 4.350 -0.020 0.000 0.260 37 T C -2.473 172.209 174.700 -0.030 0.000 1.019 37 T CA -0.055 62.030 62.100 -0.025 0.000 1.155 37 T CB 0.263 69.117 68.868 -0.022 0.000 1.024 37 T HN 0.190 8.430 8.240 -0.000 0.000 0.491 38 P HA 0.249 4.669 4.420 -0.000 0.000 0.270 38 P C -0.168 177.105 177.300 -0.044 0.000 1.242 38 P CA -0.229 62.849 63.100 -0.038 0.000 0.768 38 P CB 0.121 31.800 31.700 -0.035 0.000 0.820 39 I N 1.233 121.771 120.570 -0.053 0.000 2.910 39 I HA 0.645 4.803 4.170 -0.020 0.000 0.310 39 I C -0.235 175.826 176.117 -0.095 0.000 1.043 39 I CA -1.636 59.625 61.300 -0.065 0.000 1.053 39 I CB 2.237 40.205 38.000 -0.054 0.000 1.242 39 I HN -0.013 8.197 8.210 -0.000 0.000 0.452 40 R N 2.655 123.078 120.500 -0.128 0.000 2.294 40 R HA 0.506 4.834 4.340 -0.020 0.000 0.319 40 R C -0.341 175.814 176.300 -0.242 0.000 0.984 40 R CA -0.384 55.595 56.100 -0.202 0.000 0.861 40 R CB 1.485 31.639 30.300 -0.244 0.000 1.104 40 R HN 0.962 9.232 8.270 -0.000 0.000 0.451 41 T N -0.981 113.417 114.554 -0.260 0.000 2.907 41 T HA 0.614 4.952 4.350 -0.020 0.000 0.290 41 T C -0.848 173.650 174.700 -0.337 0.000 1.066 41 T CA -0.602 61.368 62.100 -0.217 0.000 1.012 41 T CB 1.424 70.241 68.868 -0.085 0.000 1.184 41 T HN 0.342 8.582 8.240 -0.000 0.000 0.522 42 Y N 0.750 121.012 120.300 -0.063 0.000 2.485 42 Y HA 0.630 5.169 4.550 -0.019 0.000 0.345 42 Y C 0.150 176.174 175.900 0.206 0.000 0.998 42 Y CA -0.452 57.675 58.100 0.044 0.000 1.059 42 Y CB 2.295 40.724 38.460 -0.052 0.000 1.234 42 Y HN 1.015 9.295 8.280 -0.000 0.000 0.461 43 Q N 0.809 120.918 119.800 0.515 0.000 2.687 43 Q HA 0.831 5.159 4.340 -0.020 0.000 0.295 43 Q C -2.382 173.671 176.000 0.087 0.000 0.920 43 Q CA -1.173 54.812 55.803 0.303 0.000 0.766 43 Q CB 2.788 31.603 28.738 0.129 0.000 1.467 43 Q HN 0.515 8.785 8.270 -0.000 0.000 0.415 44 V N -0.328 119.455 119.914 -0.218 0.000 3.108 44 V HA 0.591 4.699 4.120 -0.020 0.000 0.287 44 V C -1.896 174.027 176.094 -0.284 0.000 1.436 44 V CA -0.152 61.932 62.300 -0.360 0.000 1.001 44 V CB 2.231 33.563 31.823 -0.817 0.000 1.141 44 V HN 1.120 9.310 8.190 -0.000 0.000 0.443 45 c N 5.359 123.843 118.600 -0.193 0.000 3.482 45 c HA 0.415 4.973 4.570 -0.020 0.000 0.299 45 c C 0.237 174.259 174.090 -0.113 0.000 2.619 45 c CA -0.564 55.682 56.329 -0.139 0.000 1.533 45 c CB -1.172 41.285 42.510 -0.088 0.000 3.079 45 c HN 0.837 9.067 8.230 -0.000 0.000 0.433 46 N N 1.431 120.052 118.700 -0.131 0.000 3.193 46 N HA 0.052 4.779 4.740 -0.020 0.000 0.312 46 N C 1.346 176.810 175.510 -0.076 0.000 1.261 46 N CA 0.197 53.193 53.050 -0.090 0.000 1.208 46 N CB 0.865 39.299 38.487 -0.089 0.000 1.471 46 N HN 0.507 8.887 8.380 -0.000 0.000 0.548 47 V N 0.353 120.226 119.914 -0.069 0.000 2.453 47 V HA -0.126 3.982 4.120 -0.020 0.000 0.247 47 V C 2.150 178.221 176.094 -0.039 0.000 1.048 47 V CA 1.205 63.473 62.300 -0.055 0.000 1.049 47 V CB -0.247 31.542 31.823 -0.056 0.000 0.672 47 V HN 0.472 8.662 8.190 -0.000 0.000 0.457 48 M N -0.566 119.013 119.600 -0.036 0.000 2.619 48 M HA 0.061 4.529 4.480 -0.020 0.000 0.251 48 M C 0.528 176.816 176.300 -0.021 0.000 1.106 48 M CA 0.808 56.093 55.300 -0.026 0.000 1.086 48 M CB 0.203 32.789 32.600 -0.024 0.000 1.465 48 M HN 0.342 8.632 8.290 -0.000 0.000 0.506 49 E N 0.644 120.830 120.200 -0.024 0.000 2.242 49 E HA 0.315 4.653 4.350 -0.020 0.000 0.275 49 E C -2.346 174.246 176.600 -0.014 0.000 1.002 49 E CA -2.074 54.315 56.400 -0.018 0.000 0.841 49 E CB 0.937 30.625 29.700 -0.020 0.000 1.109 49 E HN 0.099 8.459 8.360 -0.000 0.000 0.394 50 P HA 0.128 4.548 4.420 -0.000 0.000 0.279 50 P C -0.946 176.358 177.300 0.006 0.000 1.252 50 P CA -0.528 62.572 63.100 0.000 0.000 0.811 50 P CB 0.835 32.537 31.700 0.003 0.000 1.035 51 S N -0.300 115.408 115.700 0.013 0.000 3.524 51 S HA -0.135 4.323 4.470 -0.020 0.000 0.377 51 S C 0.028 174.645 174.600 0.028 0.000 0.949 51 S CA 0.363 58.578 58.200 0.024 0.000 1.264 51 S CB -1.462 61.754 63.200 0.026 0.000 0.918 51 S HN 0.434 8.744 8.310 -0.000 0.000 0.517 52 Q N 1.430 121.242 119.800 0.019 0.000 2.288 52 Q HA 0.406 4.734 4.340 -0.020 0.000 0.254 52 Q C 0.759 176.788 176.000 0.048 0.000 0.932 52 Q CA 0.110 55.921 55.803 0.013 0.000 0.902 52 Q CB 0.726 29.448 28.738 -0.027 0.000 1.203 52 Q HN 0.723 8.993 8.270 -0.000 0.000 0.415 53 N N 2.670 121.419 118.700 0.082 0.000 2.658 53 N HA 0.055 4.783 4.740 -0.020 0.000 0.238 53 N C -1.251 174.422 175.510 0.272 0.000 1.495 53 N CA -0.126 53.030 53.050 0.176 0.000 0.883 53 N CB 0.322 38.943 38.487 0.224 0.000 1.463 53 N HN 0.387 8.767 8.380 -0.000 0.000 0.531 54 N N 1.003 119.795 118.700 0.153 0.000 2.444 54 N HA 0.158 4.886 4.740 -0.020 0.000 0.271 54 N C -1.074 174.710 175.510 0.458 0.000 1.069 54 N CA 0.328 53.527 53.050 0.248 0.000 0.965 54 N CB 0.713 39.165 38.487 -0.058 0.000 1.092 54 N HN 0.276 8.656 8.380 -0.000 0.000 0.476 55 W N 1.571 123.073 121.300 0.337 0.000 2.627 55 W HA 0.544 5.193 4.660 -0.019 0.000 0.339 55 W C -0.260 176.301 176.519 0.070 0.000 1.058 55 W CA -0.757 56.702 57.345 0.190 0.000 1.223 55 W CB 1.051 30.498 29.460 -0.022 0.000 1.389 55 W HN 0.251 8.431 8.180 -0.000 0.000 0.541 56 L N 4.414 125.610 121.223 -0.046 0.000 2.568 56 L HA 0.520 4.848 4.340 -0.020 0.000 0.262 56 L C -0.863 175.904 176.870 -0.172 0.000 0.980 56 L CA -0.848 53.827 54.840 -0.275 0.000 0.882 56 L CB 0.587 42.059 42.059 -0.979 0.000 1.198 56 L HN 0.455 8.685 8.230 -0.000 0.000 0.425 57 R N 1.901 122.328 120.500 -0.122 0.000 2.393 57 R HA 0.793 5.121 4.340 -0.020 0.000 0.310 57 R C 0.546 176.660 176.300 -0.310 0.000 0.968 57 R CA 0.111 56.089 56.100 -0.203 0.000 0.867 57 R CB 0.675 30.927 30.300 -0.081 0.000 1.124 57 R HN 0.655 8.925 8.270 -0.000 0.000 0.450 58 T N -0.789 113.368 114.554 -0.662 0.000 4.483 58 T HA 0.064 4.402 4.350 -0.020 0.000 0.446 58 T C -0.126 174.243 174.700 -0.551 0.000 1.072 58 T CA 0.446 61.718 62.100 -1.380 0.000 1.041 58 T CB -0.068 68.032 68.868 -1.281 0.000 1.422 58 T HN 0.652 8.892 8.240 -0.000 0.000 0.476 59 D N -1.836 118.328 120.400 -0.393 0.000 2.525 59 D HA 0.419 5.047 4.640 -0.020 0.000 0.249 59 D C -1.453 174.790 176.300 -0.095 0.000 1.072 59 D CA -0.548 53.475 54.000 0.038 0.000 1.067 59 D CB 0.506 41.395 40.800 0.149 0.000 1.282 59 D HN 0.698 9.068 8.370 -0.000 0.000 0.587 60 W N 1.365 122.498 121.300 -0.277 0.000 2.347 60 W HA 0.261 4.909 4.660 -0.019 0.000 0.333 60 W C -0.820 175.384 176.519 -0.525 0.000 1.383 60 W CA 0.284 57.189 57.345 -0.732 0.000 1.283 60 W CB 0.075 29.269 29.460 -0.444 0.000 1.253 60 W HN 0.114 8.294 8.180 -0.000 0.000 0.563 61 I N 6.987 126.689 120.570 -1.446 0.000 2.410 61 I HA 0.086 4.244 4.170 -0.020 0.000 0.286 61 I C 0.584 175.643 176.117 -1.763 0.000 1.009 61 I CA -0.899 59.598 61.300 -1.338 0.000 1.111 61 I CB 1.383 38.540 38.000 -1.405 0.000 1.262 61 I HN 0.305 8.515 8.210 -0.000 0.000 0.443 62 T N 4.803 118.562 114.554 -1.325 0.000 2.919 62 T HA 0.152 4.490 4.350 -0.020 0.000 0.302 62 T C 1.168 175.657 174.700 -0.351 0.000 1.031 62 T CA -0.262 61.263 62.100 -0.959 0.000 1.127 62 T CB 0.592 69.280 68.868 -0.299 0.000 0.952 62 T HN 0.820 9.060 8.240 -0.000 0.000 0.540 63 R N 1.825 122.250 120.500 -0.125 0.000 2.334 63 R HA 0.223 4.551 4.340 -0.020 0.000 0.220 63 R C 0.674 176.893 176.300 -0.136 0.000 0.917 63 R CA 0.209 56.313 56.100 0.007 0.000 1.073 63 R CB -0.228 30.081 30.300 0.015 0.000 1.056 63 R HN 0.735 9.005 8.270 -0.000 0.000 0.506 64 E N 1.078 121.229 120.200 -0.082 0.000 2.325 64 E HA -0.215 4.123 4.350 -0.020 0.000 0.232 64 E C 0.529 177.038 176.600 -0.152 0.000 1.276 64 E CA 1.186 57.546 56.400 -0.067 0.000 0.717 64 E CB -1.607 28.097 29.700 0.007 0.000 1.192 64 E HN 0.790 9.150 8.360 -0.000 0.000 0.380 65 G N -2.137 106.584 108.800 -0.131 0.000 2.225 65 G HA2 -0.025 3.922 3.960 -0.020 0.000 0.264 65 G HA3 -0.025 3.922 3.960 -0.020 0.000 0.264 65 G C 0.152 174.911 174.900 -0.236 0.000 1.060 65 G CA 0.329 45.349 45.100 -0.132 0.000 0.833 65 G HN 1.124 9.414 8.290 -0.000 0.000 0.498 66 A N -1.410 121.215 122.820 -0.324 0.000 2.384 66 A HA 0.898 5.206 4.320 -0.020 0.000 0.312 66 A C 0.639 178.097 177.584 -0.210 0.000 1.113 66 A CA 0.038 51.846 52.037 -0.381 0.000 0.779 66 A CB 1.304 19.831 19.000 -0.789 0.000 1.307 66 A HN 0.209 8.359 8.150 -0.000 0.000 0.436 67 Q N 0.248 119.963 119.800 -0.141 0.000 2.123 67 Q HA 0.207 4.535 4.340 -0.020 0.000 0.193 67 Q C 0.396 176.319 176.000 -0.129 0.000 0.981 67 Q CA 0.994 56.730 55.803 -0.112 0.000 0.833 67 Q CB 0.116 28.813 28.738 -0.069 0.000 0.914 67 Q HN 0.599 8.869 8.270 -0.000 0.000 0.484 68 R N 0.665 121.123 120.500 -0.070 0.000 2.357 68 R HA 0.418 4.746 4.340 -0.020 0.000 0.296 68 R C -1.101 175.187 176.300 -0.019 0.000 1.052 68 R CA -0.249 55.807 56.100 -0.073 0.000 0.988 68 R CB 1.116 31.428 30.300 0.020 0.000 1.025 68 R HN 0.033 8.303 8.270 -0.000 0.000 0.469 69 V N 5.003 124.826 119.914 -0.152 0.000 2.588 69 V HA 0.358 4.466 4.120 -0.020 0.000 0.304 69 V C -0.732 175.257 176.094 -0.175 0.000 1.042 69 V CA -0.876 61.369 62.300 -0.090 0.000 0.877 69 V CB 1.714 33.401 31.823 -0.227 0.000 0.996 69 V HN 0.615 8.805 8.190 -0.000 0.000 0.425 70 Y N 4.277 124.267 120.300 -0.516 0.000 2.320 70 Y HA 0.643 5.180 4.550 -0.021 0.000 0.324 70 Y C 0.300 175.909 175.900 -0.485 0.000 1.190 70 Y CA -0.770 56.956 58.100 -0.624 0.000 1.215 70 Y CB 1.545 39.355 38.460 -1.084 0.000 1.221 70 Y HN 0.436 8.716 8.280 -0.000 0.000 0.486 71 I N 2.536 123.048 120.570 -0.096 0.000 2.410 71 I HA 0.235 4.393 4.170 -0.020 0.000 0.286 71 I C -0.638 175.603 176.117 0.208 0.000 1.009 71 I CA -0.611 60.732 61.300 0.071 0.000 1.111 71 I CB 1.721 39.751 38.000 0.051 0.000 1.262 71 I HN 0.601 8.811 8.210 -0.000 0.000 0.443 72 E N 7.816 128.210 120.200 0.323 0.000 2.073 72 E HA 0.503 4.841 4.350 -0.020 0.000 0.269 72 E C -1.174 175.616 176.600 0.317 0.000 0.917 72 E CA -0.502 56.105 56.400 0.345 0.000 0.757 72 E CB 1.149 31.088 29.700 0.398 0.000 1.111 72 E HN 0.556 8.916 8.360 -0.000 0.000 0.410 73 I N 4.072 124.847 120.570 0.341 0.000 2.460 73 I HA 0.315 4.473 4.170 -0.020 0.000 0.298 73 I C -0.072 176.304 176.117 0.432 0.000 0.989 73 I CA -0.797 60.737 61.300 0.390 0.000 1.173 73 I CB 1.628 39.899 38.000 0.453 0.000 1.338 73 I HN 0.331 8.541 8.210 -0.000 0.000 0.456 74 K N 6.928 127.544 120.400 0.360 0.000 2.621 74 K HA 0.379 4.687 4.320 -0.020 0.000 0.233 74 K C -1.225 175.528 176.600 0.255 0.000 0.972 74 K CA -0.444 55.984 56.287 0.235 0.000 0.988 74 K CB 1.169 33.736 32.500 0.113 0.000 1.187 74 K HN 0.371 8.621 8.250 -0.000 0.000 0.471 75 F N -1.422 118.578 119.950 0.083 0.000 2.557 75 F HA 0.619 5.134 4.527 -0.020 0.000 0.336 75 F C 0.976 176.830 175.800 0.089 0.000 1.058 75 F CA -1.007 57.033 58.000 0.067 0.000 0.988 75 F CB 0.854 39.895 39.000 0.069 0.000 1.275 75 F HN 0.066 8.366 8.300 -0.000 0.000 0.488 76 T N -0.164 114.507 114.554 0.195 0.000 3.238 76 T HA 0.308 4.646 4.350 -0.020 0.000 0.242 76 T C -0.479 174.406 174.700 0.308 0.000 0.980 76 T CA 0.751 62.944 62.100 0.155 0.000 1.235 76 T CB -0.163 68.795 68.868 0.150 0.000 1.069 76 T HN 0.815 9.055 8.240 -0.000 0.000 0.407 77 L N 2.175 123.601 121.223 0.339 0.000 2.794 77 L HA -0.108 4.220 4.340 -0.020 0.000 0.613 77 L C -0.256 176.657 176.870 0.070 0.000 1.002 77 L CA 0.208 55.184 54.840 0.227 0.000 1.323 77 L CB -0.389 41.819 42.059 0.248 0.000 1.787 77 L HN 0.350 8.580 8.230 -0.000 0.000 0.859 78 R N 4.272 124.627 120.500 -0.243 0.000 2.390 78 R HA 0.236 4.564 4.340 -0.020 0.000 0.291 78 R C 0.040 176.045 176.300 -0.491 0.000 1.070 78 R CA -0.336 55.169 56.100 -0.991 0.000 1.014 78 R CB 0.745 30.513 30.300 -0.888 0.000 1.007 78 R HN 0.684 8.954 8.270 -0.000 0.000 0.466 79 D N 4.838 124.954 120.400 -0.473 0.000 2.479 79 D HA -0.091 4.537 4.640 -0.020 0.000 0.257 79 D C 1.333 177.523 176.300 -0.184 0.000 1.230 79 D CA -0.017 53.853 54.000 -0.218 0.000 0.912 79 D CB 0.370 41.077 40.800 -0.154 0.000 1.130 79 D HN 0.692 9.062 8.370 -0.000 0.000 0.515 80 c N 3.947 122.474 118.600 -0.121 0.000 2.323 80 c HA -0.289 4.269 4.570 -0.020 0.000 0.276 80 c C 1.596 175.638 174.090 -0.080 0.000 1.151 80 c CA 1.188 57.462 56.329 -0.092 0.000 1.789 80 c CB -1.842 40.634 42.510 -0.057 0.000 1.921 80 c HN 0.797 9.027 8.230 -0.000 0.000 0.417 81 N N 2.082 120.746 118.700 -0.059 0.000 2.938 81 N HA 0.098 4.826 4.740 -0.020 0.000 0.286 81 N C 0.502 175.982 175.510 -0.049 0.000 1.316 81 N CA 0.811 53.834 53.050 -0.046 0.000 1.063 81 N CB -0.659 37.810 38.487 -0.031 0.000 1.388 81 N HN 0.880 9.260 8.380 -0.000 0.000 0.545 82 S N -1.553 114.106 115.700 -0.068 0.000 2.629 82 S HA 0.280 4.738 4.470 -0.020 0.000 0.236 82 S C 0.078 174.644 174.600 -0.055 0.000 1.010 82 S CA -0.726 57.436 58.200 -0.065 0.000 0.981 82 S CB 0.017 63.157 63.200 -0.100 0.000 0.919 82 S HN 0.246 8.556 8.310 -0.000 0.000 0.514 83 L N 1.509 122.700 121.223 -0.053 0.000 2.322 83 L HA 0.626 4.953 4.340 -0.020 0.000 0.269 83 L C -1.926 174.926 176.870 -0.030 0.000 1.012 83 L CA -2.450 52.365 54.840 -0.042 0.000 0.815 83 L CB -0.033 41.996 42.059 -0.049 0.000 1.295 83 L HN 0.007 8.237 8.230 -0.000 0.000 0.438 89 T N -0.168 114.383 114.554 -0.004 0.000 2.831 89 T HA 0.425 4.763 4.350 -0.020 0.000 0.291 89 T C -0.173 174.525 174.700 -0.003 0.000 0.981 89 T CA 0.050 62.149 62.100 -0.001 0.000 1.174 89 T CB 0.251 69.120 68.868 0.001 0.000 0.929 89 T HN 0.610 8.850 8.240 -0.000 0.000 0.532 90 c N 4.256 122.856 118.600 0.000 0.000 2.431 90 c HA 0.522 5.080 4.570 -0.020 0.000 0.321 90 c C 0.265 174.361 174.090 0.010 0.000 1.202 90 c CA -1.127 55.202 56.329 -0.001 0.000 1.398 90 c CB 1.231 43.736 42.510 -0.007 0.000 2.047 90 c HN 0.903 9.133 8.230 -0.000 0.000 0.465 91 K N 2.265 122.671 120.400 0.010 0.000 2.351 91 K HA 0.132 4.440 4.320 -0.020 0.000 0.287 91 K C 0.626 177.253 176.600 0.046 0.000 1.068 91 K CA 0.653 56.955 56.287 0.026 0.000 0.998 91 K CB -0.012 32.500 32.500 0.020 0.000 0.968 91 K HN 0.633 8.883 8.250 -0.000 0.000 0.464 92 E N 2.292 122.530 120.200 0.063 0.000 2.651 92 E HA 0.080 4.418 4.350 -0.020 0.000 0.213 92 E C -0.383 176.299 176.600 0.136 0.000 1.028 92 E CA -0.183 56.277 56.400 0.100 0.000 1.183 92 E CB 0.483 30.235 29.700 0.086 0.000 1.188 92 E HN 0.777 9.137 8.360 -0.000 0.000 0.444 93 T N -2.107 112.529 114.554 0.137 0.000 2.671 93 T HA 0.691 5.029 4.350 -0.020 0.000 0.300 93 T C -0.939 173.906 174.700 0.242 0.000 1.238 93 T CA -0.942 61.237 62.100 0.132 0.000 1.020 93 T CB 1.571 70.447 68.868 0.014 0.000 1.503 93 T HN 0.121 8.361 8.240 -0.000 0.000 0.497 94 F N -1.492 118.442 119.950 -0.026 0.000 2.770 94 F HA 0.722 5.237 4.527 -0.020 0.000 0.313 94 F C -2.050 173.742 175.800 -0.014 0.000 1.154 94 F CA -1.258 56.742 58.000 -0.001 0.000 0.923 94 F CB 0.741 39.769 39.000 0.047 0.000 1.301 94 F HN 0.619 8.919 8.300 -0.000 0.000 0.449 95 N N 1.615 120.348 118.700 0.055 0.000 2.405 95 N HA 0.572 5.300 4.740 -0.020 0.000 0.299 95 N C -1.801 173.718 175.510 0.015 0.000 1.075 95 N CA -0.494 52.485 53.050 -0.118 0.000 0.884 95 N CB 2.437 40.937 38.487 0.022 0.000 1.194 95 N HN 0.805 9.185 8.380 -0.000 0.000 0.491 96 L N 2.866 123.957 121.223 -0.220 0.000 2.305 96 L HA 0.479 4.807 4.340 -0.020 0.000 0.284 96 L C -1.397 175.376 176.870 -0.163 0.000 1.013 96 L CA -0.387 54.406 54.840 -0.078 0.000 0.819 96 L CB 0.181 42.188 42.059 -0.087 0.000 1.227 96 L HN 0.455 8.685 8.230 -0.000 0.000 0.417 97 Y N 4.220 124.444 120.300 -0.128 0.000 2.675 97 Y HA 0.721 5.258 4.550 -0.021 0.000 0.328 97 Y C -0.747 175.315 175.900 0.270 0.000 1.092 97 Y CA -0.542 57.619 58.100 0.101 0.000 1.190 97 Y CB 1.718 40.253 38.460 0.126 0.000 1.350 97 Y HN 0.603 8.883 8.280 -0.000 0.000 0.525 98 Y N -1.274 119.336 120.300 0.517 0.000 2.689 98 Y HA 0.634 5.172 4.550 -0.020 0.000 0.333 98 Y C -2.396 173.864 175.900 0.601 0.000 1.208 98 Y CA -2.152 56.251 58.100 0.505 0.000 1.055 98 Y CB 1.341 39.927 38.460 0.210 0.000 1.304 98 Y HN 0.544 8.824 8.280 -0.000 0.000 0.455 99 Y N 1.011 121.484 120.300 0.289 0.000 2.358 99 Y HA 0.465 5.002 4.550 -0.021 0.000 0.324 99 Y C -1.319 174.711 175.900 0.218 0.000 1.123 99 Y CA -1.009 57.050 58.100 -0.069 0.000 1.067 99 Y CB 1.801 39.955 38.460 -0.510 0.000 1.230 99 Y HN 0.864 9.144 8.280 -0.000 0.000 0.429 100 E N 3.162 123.199 120.200 -0.272 0.000 2.354 100 E HA 0.529 4.867 4.350 -0.020 0.000 0.269 100 E C -0.888 175.438 176.600 -0.455 0.000 1.036 100 E CA -0.267 56.027 56.400 -0.178 0.000 0.876 100 E CB 1.434 31.080 29.700 -0.090 0.000 1.009 100 E HN 0.505 8.865 8.360 -0.000 0.000 0.416 101 S N 1.312 116.975 115.700 -0.061 0.000 2.556 101 S HA 0.111 4.569 4.470 -0.020 0.000 0.280 101 S C -0.960 173.824 174.600 0.307 0.000 1.141 101 S CA -0.738 57.495 58.200 0.056 0.000 0.883 101 S CB 1.071 64.405 63.200 0.225 0.000 1.103 101 S HN 0.484 8.794 8.310 -0.000 0.000 0.453 102 D N 2.033 122.529 120.400 0.159 0.000 2.349 102 D HA 0.090 4.718 4.640 -0.020 0.000 0.214 102 D C 0.208 176.470 176.300 -0.063 0.000 1.063 102 D CA 0.222 54.288 54.000 0.110 0.000 0.847 102 D CB 0.069 40.895 40.800 0.044 0.000 0.933 102 D HN 0.589 8.959 8.370 -0.000 0.000 0.513 103 N N 1.911 120.601 118.700 -0.016 0.000 2.426 103 N HA 0.002 4.730 4.740 -0.020 0.000 0.257 103 N C 0.020 175.378 175.510 -0.253 0.000 1.002 103 N CA -0.369 52.612 53.050 -0.114 0.000 0.942 103 N CB 0.916 39.421 38.487 0.030 0.000 1.112 103 N HN -0.178 8.202 8.380 -0.000 0.000 0.499 104 D N 3.483 123.482 120.400 -0.668 0.000 2.370 104 D HA 0.034 4.662 4.640 -0.020 0.000 0.230 104 D C -0.201 176.036 176.300 -0.105 0.000 1.143 104 D CA 0.156 53.673 54.000 -0.805 0.000 0.834 104 D CB 0.142 40.195 40.800 -1.245 0.000 0.944 104 D HN 0.477 8.847 8.370 -0.000 0.000 0.504 105 K N 0.160 120.570 120.400 0.017 0.000 2.860 105 K HA 0.124 4.432 4.320 -0.020 0.000 0.204 105 K C -0.354 176.268 176.600 0.037 0.000 1.127 105 K CA -0.560 55.752 56.287 0.041 0.000 1.050 105 K CB 0.961 33.444 32.500 -0.028 0.000 0.745 105 K HN -0.108 8.142 8.250 -0.000 0.000 0.459 106 E N 2.335 122.592 120.200 0.095 0.000 2.465 106 E HA -0.060 4.277 4.350 -0.020 0.000 0.260 106 E C 0.816 177.323 176.600 -0.154 0.000 0.980 106 E CA 0.420 56.773 56.400 -0.079 0.000 0.927 106 E CB 0.493 29.988 29.700 -0.341 0.000 0.934 106 E HN 0.266 8.626 8.360 -0.000 0.000 0.459 107 R N 3.052 123.415 120.500 -0.229 0.000 2.508 107 R HA 0.205 4.533 4.340 -0.020 0.000 0.300 107 R C -0.029 175.846 176.300 -0.709 0.000 0.970 107 R CA 0.081 55.917 56.100 -0.440 0.000 1.102 107 R CB 0.374 30.352 30.300 -0.537 0.000 1.246 107 R HN 0.403 8.673 8.270 -0.000 0.000 0.539 108 F N 0.611 120.497 119.950 -0.106 0.000 1.835 108 F HA 0.410 4.926 4.527 -0.019 0.000 0.231 108 F C 0.568 176.270 175.800 -0.163 0.000 1.216 108 F CA -0.356 57.577 58.000 -0.112 0.000 1.310 108 F CB 0.072 39.008 39.000 -0.107 0.000 1.827 108 F HN -0.203 8.097 8.300 -0.000 0.000 0.352 112 N N 2.230 120.854 118.700 -0.127 0.000 2.430 112 N HA -0.163 4.565 4.740 -0.020 0.000 0.186 112 N C 1.516 176.990 175.510 -0.060 0.000 1.032 112 N CA 1.074 54.098 53.050 -0.043 0.000 0.893 112 N CB -0.050 38.405 38.487 -0.054 0.000 0.957 112 N HN 0.269 8.649 8.380 -0.000 0.000 0.442 113 Q N -0.215 119.489 119.800 -0.160 0.000 2.172 113 Q HA 0.034 4.362 4.340 -0.020 0.000 0.200 113 Q C 0.150 175.966 176.000 -0.305 0.000 0.964 113 Q CA 0.584 56.210 55.803 -0.296 0.000 0.855 113 Q CB -0.009 28.391 28.738 -0.563 0.000 0.918 113 Q HN 0.299 8.569 8.270 -0.000 0.000 0.444 114 F N -0.007 119.862 119.950 -0.136 0.000 2.382 114 F HA 0.137 4.652 4.527 -0.020 0.000 0.331 114 F C 0.313 176.214 175.800 0.169 0.000 1.121 114 F CA -0.506 57.507 58.000 0.023 0.000 1.183 114 F CB 0.840 39.870 39.000 0.049 0.000 1.207 114 F HN -0.345 7.955 8.300 -0.000 0.000 0.555 115 V N 2.765 122.886 119.914 0.345 0.000 2.417 115 V HA 0.238 4.346 4.120 -0.020 0.000 0.291 115 V C -0.165 176.092 176.094 0.272 0.000 1.024 115 V CA -1.371 61.036 62.300 0.178 0.000 0.861 115 V CB 1.513 33.179 31.823 -0.261 0.000 0.985 115 V HN 0.578 8.768 8.190 -0.000 0.000 0.436 116 K N 3.951 124.365 120.400 0.023 0.000 2.383 116 K HA 0.330 4.638 4.320 -0.020 0.000 0.286 116 K C 0.607 177.081 176.600 -0.211 0.000 1.051 116 K CA -0.153 55.781 56.287 -0.588 0.000 0.974 116 K CB 0.604 32.772 32.500 -0.553 0.000 0.968 116 K HN 0.652 8.902 8.250 -0.000 0.000 0.475 117 I N 1.928 122.370 120.570 -0.213 0.000 2.852 117 I HA 0.020 4.178 4.170 -0.020 0.000 0.264 117 I C 0.468 176.479 176.117 -0.176 0.000 1.179 117 I CA 0.451 61.684 61.300 -0.113 0.000 1.480 117 I CB 0.150 38.079 38.000 -0.118 0.000 1.111 117 I HN 0.761 8.971 8.210 -0.000 0.000 0.441 118 D N -0.694 119.554 120.400 -0.253 0.000 3.133 118 D HA -0.026 4.602 4.640 -0.020 0.000 0.282 118 D C -1.110 175.019 176.300 -0.285 0.000 1.059 118 D CA -0.280 53.586 54.000 -0.224 0.000 0.721 118 D CB 1.166 41.858 40.800 -0.179 0.000 1.558 118 D HN -0.291 8.079 8.370 -0.000 0.000 0.467 119 T N 2.580 116.996 114.554 -0.230 0.000 2.723 119 T HA 0.458 4.796 4.350 -0.020 0.000 0.297 119 T C 0.539 175.063 174.700 -0.293 0.000 0.925 119 T CA -0.126 61.825 62.100 -0.249 0.000 1.030 119 T CB -0.115 68.666 68.868 -0.145 0.000 0.905 119 T HN 0.132 8.372 8.240 -0.000 0.000 0.502 120 I N 3.031 123.288 120.570 -0.522 0.000 2.440 120 I HA 0.629 4.787 4.170 -0.020 0.000 0.294 120 I C 0.514 176.423 176.117 -0.347 0.000 0.995 120 I CA -0.655 60.330 61.300 -0.525 0.000 1.306 120 I CB 1.268 38.716 38.000 -0.920 0.000 1.407 120 I HN 0.589 8.799 8.210 -0.000 0.000 0.501 121 A N 4.393 127.176 122.820 -0.062 0.000 2.435 121 A HA 0.910 5.218 4.320 -0.020 0.000 0.296 121 A C -0.795 177.021 177.584 0.387 0.000 1.147 121 A CA -0.737 51.372 52.037 0.120 0.000 0.775 121 A CB 1.529 20.580 19.000 0.084 0.000 1.340 121 A HN 0.745 8.895 8.150 -0.000 0.000 0.427 122 A N 0.283 123.359 122.820 0.427 0.000 2.260 122 A HA 0.521 4.828 4.320 -0.020 0.000 0.308 122 A C 0.007 177.715 177.584 0.206 0.000 1.254 122 A CA -0.475 51.835 52.037 0.455 0.000 0.874 122 A CB 0.035 19.291 19.000 0.426 0.000 1.153 122 A HN 0.686 8.836 8.150 -0.000 0.000 0.527 123 D N 1.454 121.934 120.400 0.133 0.000 2.178 123 D HA -0.012 4.616 4.640 -0.020 0.000 0.202 123 D C 0.019 176.355 176.300 0.059 0.000 0.974 123 D CA 1.497 55.544 54.000 0.078 0.000 0.841 123 D CB 0.388 41.217 40.800 0.049 0.000 0.953 123 D HN 0.750 9.120 8.370 -0.000 0.000 0.478 124 E N -0.972 119.257 120.200 0.049 0.000 2.356 124 E HA 0.459 4.797 4.350 -0.020 0.000 0.275 124 E C -0.623 176.035 176.600 0.096 0.000 0.904 124 E CA -0.654 55.780 56.400 0.057 0.000 0.757 124 E CB 2.417 32.137 29.700 0.034 0.000 1.232 124 E HN -0.031 8.329 8.360 -0.000 0.000 0.442 125 S N 0.243 116.018 115.700 0.124 0.000 2.900 125 S HA 0.873 5.331 4.470 -0.020 0.000 0.320 125 S C -1.052 173.715 174.600 0.279 0.000 1.130 125 S CA -0.852 57.460 58.200 0.187 0.000 0.863 125 S CB 0.805 64.038 63.200 0.055 0.000 1.295 125 S HN 0.522 8.832 8.310 -0.000 0.000 0.596 126 F N -1.979 117.976 119.950 0.009 0.000 2.685 126 F HA 0.795 5.315 4.527 -0.011 0.000 0.315 126 F C 0.662 176.465 175.800 0.005 0.000 1.126 126 F CA -0.345 57.657 58.000 0.003 0.000 0.950 126 F CB 0.961 39.959 39.000 -0.002 0.000 1.360 126 F HN 0.761 9.061 8.300 -0.000 0.000 0.469 127 T N -2.688 111.902 114.554 0.060 0.000 3.111 127 T HA 0.293 4.631 4.350 -0.020 0.000 0.236 127 T C 0.470 175.203 174.700 0.055 0.000 0.984 127 T CA 0.293 62.372 62.100 -0.035 0.000 1.195 127 T CB -0.305 68.565 68.868 0.002 0.000 0.929 127 T HN 0.650 8.890 8.240 -0.000 0.000 0.431 128 Q N 0.813 120.709 119.800 0.160 0.000 2.316 128 Q HA 0.518 4.846 4.340 -0.020 0.000 0.215 128 Q C 0.862 177.036 176.000 0.289 0.000 1.020 128 Q CA -0.781 55.116 55.803 0.157 0.000 0.970 128 Q CB 1.357 30.154 28.738 0.099 0.000 1.187 128 Q HN 0.175 8.445 8.270 -0.000 0.000 0.546 129 V N 0.112 120.135 119.914 0.182 0.000 2.306 129 V HA -0.195 3.913 4.120 -0.020 0.000 0.123 129 V C 0.978 177.088 176.094 0.027 0.000 0.760 129 V CA 1.378 63.774 62.300 0.161 0.000 1.372 129 V CB -0.212 31.657 31.823 0.077 0.000 0.833 129 V HN 0.901 9.091 8.190 -0.000 0.000 0.401 130 D N -1.153 119.221 120.400 -0.044 0.000 2.340 130 D HA 0.014 4.642 4.640 -0.020 0.000 0.220 130 D C 1.678 177.945 176.300 -0.057 0.000 1.039 130 D CA 0.286 54.222 54.000 -0.107 0.000 0.866 130 D CB -0.161 40.576 40.800 -0.106 0.000 0.913 130 D HN 0.513 8.883 8.370 -0.000 0.000 0.523 131 I N 0.041 120.601 120.570 -0.015 0.000 2.127 131 I HA -0.074 4.084 4.170 -0.020 0.000 0.241 131 I C 1.231 177.344 176.117 -0.005 0.000 1.075 131 I CA 0.930 62.227 61.300 -0.005 0.000 1.334 131 I CB -0.627 37.381 38.000 0.013 0.000 1.040 131 I HN 0.062 8.272 8.210 -0.000 0.000 0.405 132 G N 2.596 111.401 108.800 0.009 0.000 2.147 132 G HA2 -0.113 3.835 3.960 -0.020 0.000 0.269 132 G HA3 -0.113 3.835 3.960 -0.020 0.000 0.269 132 G C 0.195 175.089 174.900 -0.010 0.000 0.912 132 G CA 0.409 45.516 45.100 0.012 0.000 1.057 132 G HN 0.728 9.018 8.290 -0.000 0.000 0.364 133 D N 1.397 121.793 120.400 -0.007 0.000 3.740 133 D HA -0.272 4.356 4.640 -0.020 0.000 0.147 133 D C 1.564 177.850 176.300 -0.024 0.000 0.885 133 D CA 2.081 56.073 54.000 -0.014 0.000 1.051 133 D CB -0.393 40.399 40.800 -0.014 0.000 0.480 133 D HN 0.689 9.059 8.370 -0.000 0.000 0.469 134 R N 0.413 120.893 120.500 -0.033 0.000 2.642 134 R HA 0.790 5.118 4.340 -0.020 0.000 0.103 134 R C 0.143 176.406 176.300 -0.061 0.000 1.144 134 R CA -0.696 55.378 56.100 -0.044 0.000 0.955 134 R CB 1.377 31.654 30.300 -0.037 0.000 0.817 134 R HN 0.543 8.813 8.270 -0.000 0.000 0.381 135 I N -0.112 120.420 120.570 -0.063 0.000 2.624 135 I HA 0.200 4.358 4.170 -0.020 0.000 0.296 135 I C -1.759 174.313 176.117 -0.074 0.000 1.792 135 I CA -0.313 60.939 61.300 -0.081 0.000 0.970 135 I CB 2.351 40.273 38.000 -0.130 0.000 1.502 135 I HN 0.534 8.744 8.210 -0.000 0.000 0.549 136 M N 6.817 126.373 119.600 -0.074 0.000 5.838 136 M HA 0.126 4.594 4.480 -0.020 0.000 0.687 136 M C -0.054 176.207 176.300 -0.065 0.000 2.467 136 M CA -0.100 55.160 55.300 -0.066 0.000 0.221 136 M CB 0.049 32.620 32.600 -0.048 0.000 1.448 136 M HN 0.481 8.771 8.290 -0.000 0.000 0.731 137 K N 0.158 120.510 120.400 -0.080 0.000 2.404 137 K HA 0.237 4.545 4.320 -0.020 0.000 0.194 137 K C 0.512 177.056 176.600 -0.093 0.000 1.023 137 K CA -0.121 56.130 56.287 -0.060 0.000 1.094 137 K CB 0.671 33.147 32.500 -0.039 0.000 0.841 137 K HN 0.261 8.511 8.250 -0.000 0.000 0.523 138 L N 3.155 124.309 121.223 -0.116 0.000 2.678 138 L HA -0.004 4.324 4.340 -0.020 0.000 0.276 138 L C -0.714 176.033 176.870 -0.206 0.000 1.142 138 L CA 0.120 54.870 54.840 -0.150 0.000 0.961 138 L CB -0.672 41.321 42.059 -0.110 0.000 1.291 138 L HN 0.029 8.259 8.230 -0.000 0.000 0.476 139 N N 2.829 121.300 118.700 -0.382 0.000 2.453 139 N HA 0.338 5.066 4.740 -0.020 0.000 0.253 139 N C -0.603 174.640 175.510 -0.446 0.000 1.252 139 N CA 0.148 52.885 53.050 -0.522 0.000 0.917 139 N CB 0.536 38.389 38.487 -1.057 0.000 1.117 139 N HN 0.578 8.958 8.380 -0.000 0.000 0.442 140 T N 1.084 115.541 114.554 -0.161 0.000 3.066 140 T HA 0.237 4.575 4.350 -0.020 0.000 0.318 140 T C -1.116 173.697 174.700 0.188 0.000 0.979 140 T CA -0.706 61.429 62.100 0.058 0.000 1.025 140 T CB 0.819 69.718 68.868 0.052 0.000 1.002 140 T HN 0.270 8.510 8.240 -0.000 0.000 0.453 141 E N 2.739 123.172 120.200 0.388 0.000 2.179 141 E HA 0.482 4.820 4.350 -0.020 0.000 0.275 141 E C -0.332 176.421 176.600 0.255 0.000 0.945 141 E CA -0.768 55.833 56.400 0.335 0.000 0.792 141 E CB 1.830 31.786 29.700 0.427 0.000 1.125 141 E HN 0.443 8.803 8.360 -0.000 0.000 0.397 142 I N 2.522 123.202 120.570 0.183 0.000 2.441 142 I HA 0.398 4.556 4.170 -0.020 0.000 0.295 142 I C 0.074 176.229 176.117 0.063 0.000 0.994 142 I CA -0.677 60.724 61.300 0.168 0.000 1.144 142 I CB 1.459 39.584 38.000 0.208 0.000 1.314 142 I HN 0.252 8.462 8.210 -0.000 0.000 0.445 143 R N 2.917 123.414 120.500 -0.005 0.000 2.698 143 R HA 0.505 4.833 4.340 -0.020 0.000 0.275 143 R C -1.380 174.737 176.300 -0.304 0.000 1.001 143 R CA -0.697 55.324 56.100 -0.131 0.000 0.896 143 R CB 1.672 31.909 30.300 -0.105 0.000 1.218 143 R HN 0.430 8.700 8.270 -0.000 0.000 0.462 144 D N 0.516 120.679 120.400 -0.395 0.000 2.248 144 D HA 0.339 4.967 4.640 -0.020 0.000 0.246 144 D C -0.996 175.035 176.300 -0.448 0.000 1.027 144 D CA -0.349 53.316 54.000 -0.558 0.000 0.853 144 D CB 2.575 43.008 40.800 -0.612 0.000 1.243 144 D HN 0.111 8.481 8.370 -0.000 0.000 0.462 145 V N 1.804 121.415 119.914 -0.505 0.000 2.417 145 V HA 0.577 4.685 4.120 -0.020 0.000 0.291 145 V C 0.912 176.737 176.094 -0.448 0.000 1.024 145 V CA -0.324 61.615 62.300 -0.602 0.000 0.861 145 V CB 1.374 32.664 31.823 -0.888 0.000 0.985 145 V HN 0.630 8.820 8.190 -0.000 0.000 0.436 146 G N 7.457 116.056 108.800 -0.336 0.000 2.777 146 G HA2 0.072 4.020 3.960 -0.020 0.000 0.286 146 G HA3 0.072 4.020 3.960 -0.020 0.000 0.286 146 G C -2.267 172.527 174.900 -0.177 0.000 1.283 146 G CA -0.434 44.550 45.100 -0.192 0.000 1.060 146 G HN 0.707 8.997 8.290 -0.000 0.000 0.641 147 P HA 0.120 4.540 4.420 -0.000 0.000 0.264 147 P C -0.183 177.060 177.300 -0.094 0.000 1.193 147 P CA 0.300 63.344 63.100 -0.094 0.000 0.763 147 P CB 0.702 32.367 31.700 -0.059 0.000 0.810 148 L N 2.570 123.724 121.223 -0.116 0.000 2.387 148 L HA 0.374 4.702 4.340 -0.020 0.000 0.266 148 L C 1.489 178.320 176.870 -0.064 0.000 1.059 148 L CA -0.241 54.535 54.840 -0.106 0.000 0.801 148 L CB 1.418 43.376 42.059 -0.169 0.000 1.223 148 L HN 0.456 8.686 8.230 -0.000 0.000 0.456 149 S N -2.121 113.554 115.700 -0.042 0.000 2.612 149 S HA 0.233 4.690 4.470 -0.020 0.000 0.278 149 S C 0.313 174.908 174.600 -0.007 0.000 1.082 149 S CA -0.601 57.584 58.200 -0.025 0.000 1.185 149 S CB 0.419 63.607 63.200 -0.020 0.000 1.077 149 S HN 0.471 8.781 8.310 -0.000 0.000 0.585 150 K N 1.407 121.809 120.400 0.004 0.000 2.419 150 K HA 0.480 4.788 4.320 -0.020 0.000 0.246 150 K C 0.435 177.084 176.600 0.082 0.000 1.037 150 K CA -0.723 55.588 56.287 0.039 0.000 0.982 150 K CB 0.762 33.285 32.500 0.039 0.000 1.283 150 K HN -0.065 8.185 8.250 -0.000 0.000 0.500 151 K N 0.143 120.638 120.400 0.159 0.000 2.025 151 K HA -0.031 4.277 4.320 -0.020 0.000 0.207 151 K C 1.101 177.867 176.600 0.276 0.000 1.049 151 K CA 1.232 57.673 56.287 0.257 0.000 0.933 151 K CB 0.047 32.755 32.500 0.346 0.000 0.714 151 K HN 0.680 8.930 8.250 -0.000 0.000 0.438 152 G N -0.363 108.631 108.800 0.324 0.000 3.021 152 G HA2 0.579 4.527 3.960 -0.020 0.000 0.290 152 G HA3 0.579 4.527 3.960 -0.020 0.000 0.290 152 G C -1.365 173.464 174.900 -0.118 0.000 1.291 152 G CA -0.721 44.158 45.100 -0.368 0.000 0.834 152 G HN 0.175 8.465 8.290 -0.000 0.000 0.564 153 F N -2.818 116.639 119.950 -0.822 0.000 2.807 153 F HA 0.750 5.265 4.527 -0.021 0.000 0.316 153 F C -2.296 173.190 175.800 -0.523 0.000 1.162 153 F CA -2.217 55.541 58.000 -0.403 0.000 0.910 153 F CB 0.928 39.850 39.000 -0.130 0.000 1.314 153 F HN 0.494 8.794 8.300 -0.000 0.000 0.454 154 Y N 1.091 121.503 120.300 0.187 0.000 2.485 154 Y HA 0.737 5.275 4.550 -0.020 0.000 0.345 154 Y C -0.989 175.074 175.900 0.272 0.000 0.998 154 Y CA -1.134 57.048 58.100 0.137 0.000 1.059 154 Y CB 1.983 40.642 38.460 0.333 0.000 1.234 154 Y HN 0.503 8.783 8.280 -0.000 0.000 0.461 155 L N 2.753 124.045 121.223 0.115 0.000 2.296 155 L HA 0.761 5.089 4.340 -0.020 0.000 0.286 155 L C -0.175 176.454 176.870 -0.402 0.000 1.023 155 L CA -0.530 54.257 54.840 -0.090 0.000 0.812 155 L CB 1.377 43.264 42.059 -0.287 0.000 1.223 155 L HN 0.754 8.984 8.230 -0.000 0.000 0.421 156 A N 3.422 125.968 122.820 -0.456 0.000 2.337 156 A HA 0.865 5.173 4.320 -0.020 0.000 0.329 156 A C -1.237 175.905 177.584 -0.736 0.000 1.146 156 A CA -0.323 51.323 52.037 -0.651 0.000 0.800 156 A CB 0.523 18.923 19.000 -0.999 0.000 1.220 156 A HN 0.426 8.576 8.150 -0.000 0.000 0.472 157 F N 0.649 120.397 119.950 -0.336 0.000 2.493 157 F HA 0.496 5.013 4.527 -0.017 0.000 0.329 157 F C 0.354 175.899 175.800 -0.425 0.000 1.126 157 F CA -0.255 57.562 58.000 -0.304 0.000 0.937 157 F CB 2.269 40.926 39.000 -0.570 0.000 1.146 157 F HN 0.630 8.930 8.300 -0.000 0.000 0.442 158 Q N 3.228 122.936 119.800 -0.153 0.000 2.357 158 Q HA 0.282 4.610 4.340 -0.020 0.000 0.266 158 Q C -1.609 174.430 176.000 0.064 0.000 1.021 158 Q CA -0.686 54.822 55.803 -0.491 0.000 0.784 158 Q CB 1.608 29.731 28.738 -1.026 0.000 1.243 158 Q HN 0.762 9.032 8.270 -0.000 0.000 0.465 159 D N 1.939 122.434 120.400 0.159 0.000 2.264 159 D HA 0.219 4.847 4.640 -0.020 0.000 0.249 159 D C -0.543 175.743 176.300 -0.024 0.000 1.070 159 D CA -0.199 53.812 54.000 0.019 0.000 0.912 159 D CB 1.720 42.282 40.800 -0.397 0.000 1.193 159 D HN 0.286 8.656 8.370 -0.000 0.000 0.427 160 V N 2.632 122.539 119.914 -0.011 0.000 3.172 160 V HA 0.494 4.602 4.120 -0.020 0.000 0.343 160 V C 0.379 176.465 176.094 -0.014 0.000 1.429 160 V CA 0.631 62.935 62.300 0.006 0.000 1.149 160 V CB -0.021 31.827 31.823 0.041 0.000 1.106 160 V HN 0.922 9.112 8.190 -0.000 0.000 0.526 161 G N 0.936 109.702 108.800 -0.057 0.000 2.245 161 G HA2 0.245 4.192 3.960 -0.020 0.000 0.130 161 G HA3 0.245 4.192 3.960 -0.020 0.000 0.130 161 G C -0.074 174.793 174.900 -0.055 0.000 1.040 161 G CA 0.079 45.145 45.100 -0.058 0.000 0.713 161 G HN 1.545 9.835 8.290 -0.000 0.000 0.488 162 A N -0.803 121.970 122.820 -0.077 0.000 2.350 162 A HA 0.701 5.008 4.320 -0.020 0.000 0.324 162 A C 0.539 178.064 177.584 -0.097 0.000 1.118 162 A CA -0.011 51.995 52.037 -0.052 0.000 0.783 162 A CB 1.573 20.577 19.000 0.008 0.000 1.236 162 A HN 1.499 9.649 8.150 -0.000 0.000 0.457 163 c N 4.145 122.701 118.600 -0.073 0.000 2.365 163 c HA 0.552 5.110 4.570 -0.020 0.000 0.412 163 c C 0.261 174.324 174.090 -0.045 0.000 1.023 163 c CA -0.224 56.054 56.329 -0.085 0.000 1.287 163 c CB -2.947 39.507 42.510 -0.095 0.000 1.675 163 c HN 0.636 8.866 8.230 -0.000 0.000 0.520 164 I N 3.941 124.471 120.570 -0.067 0.000 2.797 164 I HA 0.817 4.974 4.170 -0.020 0.000 0.307 164 I C -0.308 175.835 176.117 0.043 0.000 1.033 164 I CA -0.357 60.951 61.300 0.013 0.000 1.071 164 I CB 2.017 40.002 38.000 -0.025 0.000 1.255 164 I HN 0.527 8.737 8.210 -0.000 0.000 0.445 165 A N 6.410 129.317 122.820 0.145 0.000 2.427 165 A HA 0.679 4.987 4.320 -0.020 0.000 0.298 165 A C -1.836 175.855 177.584 0.178 0.000 1.036 165 A CA -0.454 51.682 52.037 0.166 0.000 0.701 165 A CB 1.366 20.451 19.000 0.143 0.000 1.250 165 A HN 0.513 8.663 8.150 -0.000 0.000 0.412 166 L N 3.338 124.653 121.223 0.152 0.000 2.255 166 L HA 0.348 4.676 4.340 -0.020 0.000 0.289 166 L C 1.135 178.043 176.870 0.063 0.000 1.046 166 L CA 0.239 55.122 54.840 0.072 0.000 0.816 166 L CB 1.312 43.300 42.059 -0.118 0.000 1.197 166 L HN 0.585 8.815 8.230 -0.000 0.000 0.427 167 V N 0.940 120.901 119.914 0.078 0.000 2.446 167 V HA 0.086 4.194 4.120 -0.020 0.000 0.244 167 V C 0.952 177.066 176.094 0.033 0.000 1.039 167 V CA 0.917 63.239 62.300 0.035 0.000 1.045 167 V CB 0.191 32.027 31.823 0.022 0.000 0.681 167 V HN 0.735 8.925 8.190 -0.000 0.000 0.459 168 S N -1.101 114.645 115.700 0.077 0.000 2.541 168 S HA 0.666 5.123 4.470 -0.020 0.000 0.271 168 S C -1.427 173.273 174.600 0.166 0.000 1.133 168 S CA -0.470 57.788 58.200 0.098 0.000 0.876 168 S CB 2.130 65.382 63.200 0.087 0.000 1.105 168 S HN -0.039 8.271 8.310 -0.000 0.000 0.470 169 V N 4.538 124.579 119.914 0.212 0.000 2.447 169 V HA 0.608 4.716 4.120 -0.020 0.000 0.292 169 V C -0.204 176.067 176.094 0.295 0.000 1.021 169 V CA -0.709 61.777 62.300 0.310 0.000 0.850 169 V CB 1.329 33.441 31.823 0.483 0.000 1.005 169 V HN 0.855 9.045 8.190 -0.000 0.000 0.426 170 R N 3.635 124.306 120.500 0.285 0.000 2.686 170 R HA 0.905 5.233 4.340 -0.020 0.000 0.286 170 R C -1.970 174.535 176.300 0.341 0.000 0.969 170 R CA -0.410 55.859 56.100 0.281 0.000 0.898 170 R CB 2.354 32.800 30.300 0.244 0.000 1.183 170 R HN 0.482 8.752 8.270 -0.000 0.000 0.456 171 V N 4.997 125.108 119.914 0.328 0.000 2.789 171 V HA 0.680 4.788 4.120 -0.020 0.000 0.311 171 V C -0.929 175.385 176.094 0.367 0.000 1.073 171 V CA -0.603 61.866 62.300 0.282 0.000 0.921 171 V CB 1.587 33.529 31.823 0.199 0.000 1.009 171 V HN 0.810 9.000 8.190 -0.000 0.000 0.426 172 F N 1.675 121.726 119.950 0.168 0.000 2.985 172 F HA 0.693 5.210 4.527 -0.016 0.000 0.322 172 F C -0.299 175.618 175.800 0.195 0.000 1.187 172 F CA -1.092 56.969 58.000 0.101 0.000 0.910 172 F CB 1.339 40.319 39.000 -0.035 0.000 1.411 172 F HN 0.469 8.769 8.300 -0.000 0.000 0.492 173 Y N -1.208 119.149 120.300 0.095 0.000 2.610 173 Y HA 0.466 5.005 4.550 -0.018 0.000 0.254 173 Y C 0.226 176.103 175.900 -0.038 0.000 1.110 173 Y CA -0.758 57.327 58.100 -0.026 0.000 1.238 173 Y CB -0.046 38.424 38.460 0.016 0.000 1.322 173 Y HN 0.733 9.013 8.280 -0.000 0.000 0.547 174 K N 2.883 123.264 120.400 -0.031 0.000 6.357 174 K HA -0.210 4.098 4.320 -0.020 0.000 0.664 174 K C -0.516 176.099 176.600 0.025 0.000 1.803 174 K CA 0.858 57.105 56.287 -0.067 0.000 1.595 174 K CB -0.075 32.316 32.500 -0.182 0.000 1.816 174 K HN 0.797 9.047 8.250 -0.000 0.000 0.323 175 K N 0.000 120.386 120.400 -0.024 0.000 2.780 175 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 175 K CA 0.000 56.334 56.287 0.077 0.000 0.838 175 K CB 0.000 32.523 32.500 0.038 0.000 1.064 175 K HN 0.000 8.250 8.250 -0.000 0.000 0.543