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 1ub1_1_A DATA FIRST_RESID 72 DATA SEQUENCE APAVPEASAS PKQRRSIIRD RGPMYDDPTL PEGWTRKLKQ RKSGRSAGKY DATA SEQUENCE DVYLINPQGK AFRSKVELIA YFEKVGDTSL DPNDFDFTVT GRGSPSRREQ DATA SEQUENCE RPPKKAKSPK SPGSGRGRGR PKGSG 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 72 A HA 0.000 4.320 4.320 0.000 0.000 0.244 72 A C 0.000 177.584 177.584 0.000 0.000 1.274 72 A CA 0.000 52.037 52.037 0.000 0.000 0.836 72 A CB 0.000 19.000 19.000 0.000 0.000 0.831 73 P HA 0.895 5.315 4.420 0.000 0.000 0.289 73 P C -0.633 176.667 177.300 0.000 0.000 1.299 73 P CA 0.019 63.119 63.100 0.000 0.000 0.766 73 P CB 1.174 32.874 31.700 0.000 0.000 1.226 74 A N -1.679 121.141 122.820 0.000 0.000 2.569 74 A HA 0.515 4.835 4.320 0.000 0.000 0.292 74 A C -2.506 175.078 177.584 0.000 0.000 1.032 74 A CA -0.338 51.699 52.037 0.000 0.000 0.669 74 A CB 1.825 20.825 19.000 0.000 0.000 1.290 74 A HN 0.429 8.579 8.150 0.000 0.000 0.422 75 V N 1.510 121.425 119.914 0.000 0.000 3.036 75 V HA 0.508 4.629 4.120 0.000 0.000 0.280 75 V C -2.033 174.062 176.094 0.001 0.000 1.497 75 V CA -1.072 61.229 62.300 0.000 0.000 0.982 75 V CB 1.973 33.797 31.823 0.000 0.000 1.171 75 V HN 0.520 8.711 8.190 0.000 0.000 0.444 76 P HA 0.049 4.469 4.420 0.001 0.000 0.216 76 P C -0.983 176.317 177.300 0.001 0.000 1.156 76 P CA 0.145 63.245 63.100 0.001 0.000 0.855 76 P CB 0.471 32.171 31.700 0.001 0.000 0.786 77 E N -3.918 116.282 120.200 0.001 0.000 8.995 77 E HA -0.324 4.026 4.350 0.001 0.000 0.298 77 E C -1.664 174.937 176.600 0.001 0.000 1.447 77 E CA -0.034 56.366 56.400 0.001 0.000 2.523 77 E CB -0.311 29.389 29.700 0.001 0.000 1.154 77 E HN -0.183 8.177 8.360 0.001 0.000 0.427 78 A N -0.391 122.430 122.820 0.001 0.000 2.360 78 A HA -0.217 4.103 4.320 0.001 0.000 0.289 78 A C -0.870 176.715 177.584 0.001 0.000 1.437 78 A CA 1.078 53.116 52.037 0.001 0.000 0.734 78 A CB -0.666 18.334 19.000 0.001 0.000 1.145 78 A HN 0.112 8.263 8.150 0.001 0.000 0.374 79 S N -0.958 114.742 115.700 0.001 0.000 2.441 79 S HA 0.024 4.494 4.470 0.001 0.000 0.187 79 S C -1.415 173.185 174.600 0.001 0.000 0.917 79 S CA -0.068 58.133 58.200 0.001 0.000 1.078 79 S CB 0.615 63.816 63.200 0.001 0.000 1.379 79 S HN 0.127 8.437 8.310 0.001 0.000 0.399 80 A N 2.791 125.612 122.820 0.001 0.000 2.589 80 A HA 0.264 4.584 4.320 0.001 0.000 0.296 80 A C -1.121 176.463 177.584 0.001 0.000 1.062 80 A CA 0.087 52.125 52.037 0.001 0.000 0.686 80 A CB 1.165 20.166 19.000 0.001 0.000 1.282 80 A HN -0.085 8.065 8.150 0.001 0.000 0.404 81 S N 0.212 115.913 115.700 0.002 0.000 3.255 81 S HA -0.133 4.338 4.470 0.002 0.000 0.358 81 S C -1.344 173.257 174.600 0.002 0.000 0.915 81 S CA 0.268 58.469 58.200 0.002 0.000 1.335 81 S CB 0.151 63.352 63.200 0.002 0.000 0.938 81 S HN 0.192 8.503 8.310 0.001 0.000 0.550 82 P HA 0.020 4.441 4.420 0.002 0.000 0.226 82 P C -1.064 176.237 177.300 0.002 0.000 1.783 82 P CA -0.648 62.453 63.100 0.002 0.000 0.980 82 P CB -1.555 30.146 31.700 0.002 0.000 1.967 83 K N -1.406 118.996 120.400 0.003 0.000 5.248 83 K HA -0.338 3.983 4.320 0.003 0.000 0.573 83 K C -0.942 175.660 176.600 0.003 0.000 2.577 83 K CA 1.110 57.399 56.287 0.003 0.000 2.028 83 K CB -0.643 31.858 32.500 0.003 0.000 2.551 83 K HN 0.206 8.398 8.250 0.002 0.059 0.155 84 Q N -0.112 119.690 119.800 0.003 0.000 2.527 84 Q HA 0.021 4.363 4.340 0.003 0.000 0.252 84 Q C 0.469 176.472 176.000 0.004 0.000 0.827 84 Q CA 0.339 56.144 55.803 0.004 0.000 0.979 84 Q CB 1.151 29.891 28.738 0.003 0.000 1.248 84 Q HN 0.272 8.545 8.270 0.004 0.000 0.578 85 R N -1.221 119.282 120.500 0.005 0.000 3.656 85 R HA -0.299 4.045 4.340 0.006 0.000 0.297 85 R C -1.271 175.033 176.300 0.006 0.000 1.166 85 R CA 0.163 56.267 56.100 0.006 0.000 0.799 85 R CB -1.066 29.237 30.300 0.006 0.000 1.285 85 R HN 0.060 8.333 8.270 0.004 0.000 0.477 86 R N -0.383 120.120 120.500 0.005 0.000 2.404 86 R HA 0.089 4.433 4.340 0.006 0.000 0.291 86 R C -0.398 175.906 176.300 0.006 0.000 1.025 86 R CA 0.052 56.155 56.100 0.005 0.000 0.991 86 R CB 0.640 30.942 30.300 0.004 0.000 1.053 86 R HN -0.218 8.040 8.270 0.005 0.015 0.479 87 S N 2.640 118.344 115.700 0.007 0.000 2.625 87 S HA 0.247 4.721 4.470 0.007 0.000 0.271 87 S C -1.373 173.232 174.600 0.008 0.000 1.161 87 S CA -0.426 57.778 58.200 0.007 0.000 0.820 87 S CB 1.434 64.640 63.200 0.009 0.000 1.137 87 S HN 0.089 8.403 8.310 0.007 0.000 0.470 88 I N 3.728 124.303 120.570 0.008 0.000 2.256 88 I HA 0.087 4.262 4.170 0.007 0.000 0.294 88 I C -0.335 175.789 176.117 0.011 0.000 1.127 88 I CA -0.389 60.916 61.300 0.008 0.000 1.247 88 I CB -0.784 37.220 38.000 0.007 0.000 1.460 88 I HN 0.125 8.340 8.210 0.008 0.000 0.511 89 I N 4.974 125.550 120.570 0.011 0.000 3.381 89 I HA -0.126 4.054 4.170 0.016 0.000 0.275 89 I C -0.430 175.694 176.117 0.013 0.000 1.252 89 I CA 0.034 61.342 61.300 0.013 0.000 1.292 89 I CB 0.618 38.624 38.000 0.011 0.000 1.396 89 I HN -0.284 7.931 8.210 0.009 0.000 0.637 90 R N 0.351 120.861 120.500 0.015 0.000 2.608 90 R HA 0.051 4.400 4.340 0.014 0.000 0.255 90 R C -0.462 175.841 176.300 0.004 0.000 1.086 90 R CA -0.798 55.310 56.100 0.014 0.000 1.125 90 R CB 1.167 31.481 30.300 0.023 0.000 1.193 90 R HN 0.019 8.300 8.270 0.018 0.000 0.553 91 D N 0.945 121.344 120.400 -0.002 0.000 2.402 91 D HA -0.216 4.421 4.640 -0.006 0.000 0.268 91 D C -0.239 176.052 176.300 -0.014 0.000 1.294 91 D CA 1.560 55.555 54.000 -0.009 0.000 0.945 91 D CB 0.264 41.055 40.800 -0.014 0.000 1.112 91 D HN 0.202 8.572 8.370 -0.000 0.000 0.517 92 R N 2.983 123.477 120.500 -0.010 0.000 3.109 92 R HA -0.461 3.875 4.340 -0.007 0.000 0.241 92 R C -0.383 175.908 176.300 -0.014 0.000 0.882 92 R CA 0.495 56.588 56.100 -0.012 0.000 0.604 92 R CB -2.272 28.019 30.300 -0.016 0.000 1.040 92 R HN 0.135 8.401 8.270 -0.007 0.000 0.480 93 G N -2.426 106.370 108.800 -0.006 0.000 2.955 93 G HA2 -0.240 3.726 3.960 0.011 0.000 0.604 93 G HA3 -0.240 3.720 3.960 0.001 0.000 0.604 93 G C -2.228 172.663 174.900 -0.015 0.000 1.572 93 G CA -0.803 44.296 45.100 -0.000 0.000 1.016 93 G HN -0.738 7.551 8.290 -0.001 0.000 0.569 94 P HA 0.108 4.492 4.420 -0.060 0.000 0.274 94 P C -0.528 176.706 177.300 -0.110 0.000 1.256 94 P CA -0.898 62.186 63.100 -0.026 0.000 0.795 94 P CB 1.113 32.876 31.700 0.105 0.000 1.038 95 M N -2.268 117.143 119.600 -0.314 0.000 2.516 95 M HA -0.074 4.298 4.480 -0.180 0.000 0.259 95 M C 0.262 176.406 176.300 -0.260 0.000 1.146 95 M CA 1.527 56.628 55.300 -0.330 0.000 1.122 95 M CB 0.313 32.638 32.600 -0.458 0.000 1.341 95 M HN -0.064 7.905 8.290 -0.535 0.000 0.478 96 Y N -3.440 116.866 120.300 0.010 0.000 2.296 96 Y HA -0.127 4.442 4.550 0.031 0.000 0.396 96 Y C 0.206 176.134 175.900 0.047 0.000 1.347 96 Y CA -0.791 57.328 58.100 0.031 0.000 1.875 96 Y CB 0.138 38.619 38.460 0.034 0.000 1.685 96 Y HN -0.743 7.215 8.280 -0.535 0.000 0.642 97 D N -1.151 119.411 120.400 0.270 0.000 2.132 97 D HA -0.085 4.641 4.640 0.142 0.000 0.265 97 D C -0.614 175.776 176.300 0.150 0.000 1.194 97 D CA 0.596 54.703 54.000 0.179 0.000 0.988 97 D CB 0.461 41.375 40.800 0.190 0.000 1.167 97 D HN 0.107 8.668 8.370 0.318 0.000 0.517 98 D N -6.682 113.790 120.400 0.119 0.000 1.730 98 D HA -0.055 4.648 4.640 0.105 0.000 0.835 98 D C -2.317 174.022 176.300 0.066 0.000 0.331 98 D CA 1.262 55.318 54.000 0.093 0.000 1.259 98 D CB 0.149 40.996 40.800 0.077 0.000 1.581 98 D HN -0.063 8.376 8.370 0.115 0.000 0.348 99 P HA 0.170 4.603 4.420 0.021 0.000 0.252 99 P C -1.154 176.149 177.300 0.005 0.000 1.727 99 P CA 0.325 63.440 63.100 0.024 0.000 1.134 99 P CB -0.974 30.738 31.700 0.019 0.000 1.876 100 T N 1.775 116.328 114.554 -0.001 0.000 2.548 100 T HA 0.163 4.455 4.350 -0.096 0.000 0.214 100 T C -0.995 173.667 174.700 -0.064 0.000 0.873 100 T CA -1.429 60.637 62.100 -0.057 0.000 1.180 100 T CB 1.252 70.098 68.868 -0.036 0.000 1.960 100 T HN -0.196 8.036 8.240 0.018 0.019 0.505 101 L N -2.066 119.112 121.223 -0.075 0.000 2.399 101 L HA 0.610 4.916 4.340 -0.057 0.000 0.265 101 L C -1.775 175.098 176.870 0.005 0.000 1.089 101 L CA -3.002 51.808 54.840 -0.050 0.000 0.802 101 L CB -1.719 40.293 42.059 -0.078 0.000 1.180 101 L HN 0.197 8.375 8.230 -0.088 0.000 0.454 102 P HA 0.184 4.617 4.420 0.022 0.000 0.252 102 P C -1.490 175.830 177.300 0.034 0.000 1.727 102 P CA 0.229 63.340 63.100 0.018 0.000 1.134 102 P CB -0.794 30.911 31.700 0.008 0.000 1.876 103 E N 0.540 120.772 120.200 0.052 0.000 1.555 103 E HA 0.035 4.415 4.350 0.050 0.000 0.232 103 E C -1.042 175.608 176.600 0.085 0.000 1.063 103 E CA 0.378 56.817 56.400 0.066 0.000 1.393 103 E CB 1.727 31.474 29.700 0.078 0.000 4.318 103 E HN 0.201 8.579 8.360 0.057 0.017 0.821 104 G N -2.050 106.824 108.800 0.124 0.000 2.601 104 G HA2 -0.046 3.980 3.960 0.111 0.000 0.080 104 G HA3 -0.046 3.988 3.960 0.125 0.000 0.080 104 G C -2.323 172.744 174.900 0.278 0.000 1.046 104 G CA 0.589 45.777 45.100 0.148 0.000 1.143 104 G HN -0.635 7.736 8.290 0.135 0.000 0.507 105 W N 1.445 122.760 121.300 0.025 0.000 3.078 105 W HA -0.422 4.449 4.660 0.037 -0.189 0.453 105 W C -2.382 174.164 176.519 0.044 0.000 1.861 105 W CA 0.422 57.796 57.345 0.048 0.000 0.459 105 W CB -1.128 28.383 29.460 0.084 0.000 2.859 105 W HN 0.257 8.555 8.180 0.198 0.000 0.416 106 T N 7.320 122.109 114.554 0.392 0.000 2.942 106 T HA 0.267 4.860 4.350 0.405 0.000 0.327 106 T C -2.550 172.267 174.700 0.196 0.000 1.360 106 T CA -0.179 62.099 62.100 0.297 0.000 1.055 106 T CB 3.343 72.283 68.868 0.120 0.000 1.261 106 T HN -0.255 8.041 8.240 0.094 0.000 0.485 107 R N 3.847 124.486 120.500 0.232 0.000 2.254 107 R HA 0.499 5.143 4.340 0.196 -0.186 0.318 107 R C -1.100 175.228 176.300 0.048 0.000 1.031 107 R CA -0.553 55.666 56.100 0.198 0.000 0.905 107 R CB 1.341 31.815 30.300 0.290 0.000 1.050 107 R HN 0.399 8.824 8.270 0.259 0.000 0.456 108 K N 6.360 126.745 120.400 -0.026 0.000 2.270 108 K HA 0.367 4.403 4.320 -0.474 0.000 0.255 108 K C -2.063 174.560 176.600 0.038 0.000 0.936 108 K CA -1.798 54.374 56.287 -0.192 0.000 0.809 108 K CB 2.876 35.189 32.500 -0.311 0.000 1.131 108 K HN 1.132 9.265 8.250 0.042 0.143 0.427 109 L N 3.776 125.071 121.223 0.120 0.000 2.334 109 L HA 0.865 5.440 4.340 0.076 -0.190 0.276 109 L C -0.962 175.981 176.870 0.121 0.000 1.014 109 L CA -1.372 53.549 54.840 0.135 0.000 0.815 109 L CB 2.820 44.962 42.059 0.138 0.000 1.268 109 L HN 0.359 8.714 8.230 0.209 0.000 0.428 110 K N 2.040 122.494 120.400 0.090 0.000 2.428 110 K HA 0.402 4.783 4.320 0.101 0.000 0.279 110 K C -2.568 174.123 176.600 0.151 0.000 1.041 110 K CA -1.986 54.362 56.287 0.103 0.000 0.887 110 K CB 4.522 37.076 32.500 0.090 0.000 1.535 110 K HN 1.141 9.311 8.250 0.066 0.120 0.417 111 Q N -0.402 119.489 119.800 0.151 0.000 2.261 111 Q HA -0.018 4.461 4.340 0.232 0.000 0.252 111 Q C -0.012 176.011 176.000 0.038 0.000 0.915 111 Q CA 0.725 56.614 55.803 0.145 0.000 0.915 111 Q CB 0.555 29.370 28.738 0.127 0.000 1.204 111 Q HN 0.370 8.712 8.270 0.119 0.000 0.421 112 R N 6.938 127.436 120.500 -0.004 0.000 3.541 112 R HA 0.137 4.445 4.340 -0.054 0.000 0.277 112 R C -0.508 175.766 176.300 -0.044 0.000 1.539 112 R CA -1.692 54.380 56.100 -0.046 0.000 1.338 112 R CB -0.963 29.294 30.300 -0.073 0.000 1.343 112 R HN 0.528 8.792 8.270 -0.010 0.000 0.623 113 K N -0.037 120.348 120.400 -0.025 0.000 2.443 113 K HA -0.238 4.062 4.320 -0.033 0.000 0.268 113 K C 0.208 176.791 176.600 -0.029 0.000 0.971 113 K CA 1.306 57.579 56.287 -0.025 0.000 0.902 113 K CB 0.378 32.873 32.500 -0.010 0.000 0.950 113 K HN -0.832 7.321 8.250 -0.008 0.092 0.525 114 S N -2.779 112.906 115.700 -0.026 0.000 4.059 114 S HA -0.138 4.320 4.470 -0.021 0.000 0.332 114 S C -1.127 173.455 174.600 -0.030 0.000 1.053 114 S CA -0.096 58.089 58.200 -0.025 0.000 0.932 114 S CB -0.415 62.771 63.200 -0.023 0.000 0.849 114 S HN 0.394 8.689 8.310 -0.024 0.000 0.511 115 G N -0.748 108.032 108.800 -0.032 0.000 4.831 115 G HA2 0.252 4.193 3.960 -0.031 0.000 0.231 115 G HA3 0.252 4.188 3.960 -0.041 0.000 0.231 115 G C -0.747 174.134 174.900 -0.032 0.000 1.006 115 G CA -0.071 45.008 45.100 -0.035 0.000 0.792 115 G HN -0.172 8.099 8.290 -0.032 0.000 0.546 116 R N -0.717 119.768 120.500 -0.026 0.000 1.207 116 R HA -0.439 3.889 4.340 -0.020 0.000 0.017 116 R C -0.091 176.194 176.300 -0.025 0.000 0.961 116 R CA 2.496 58.582 56.100 -0.023 0.000 1.977 116 R CB -1.262 29.024 30.300 -0.022 0.000 0.138 116 R HN 0.139 8.395 8.270 -0.024 0.000 0.729 117 S N 0.546 116.228 115.700 -0.031 0.000 2.855 117 S HA 0.127 4.579 4.470 -0.030 0.000 0.249 117 S C -1.154 173.417 174.600 -0.048 0.000 1.033 117 S CA -0.979 57.200 58.200 -0.035 0.000 1.038 117 S CB 0.740 63.921 63.200 -0.032 0.000 0.960 117 S HN 0.166 8.427 8.310 -0.033 0.030 0.548 118 A N -0.115 122.675 122.820 -0.051 0.000 5.868 118 A HA -0.318 3.963 4.320 -0.065 0.000 0.338 118 A C -0.558 176.972 177.584 -0.090 0.000 1.815 118 A CA 1.653 53.648 52.037 -0.069 0.000 0.862 118 A CB -0.679 18.279 19.000 -0.070 0.000 1.325 118 A HN -0.278 7.662 8.150 -0.043 0.184 0.427 119 G N -1.691 107.028 108.800 -0.134 0.000 2.307 119 G HA2 -0.092 3.776 3.960 -0.152 0.000 0.077 119 G HA3 -0.092 3.791 3.960 -0.128 0.000 0.077 119 G C -1.362 173.363 174.900 -0.292 0.000 0.867 119 G CA -0.382 44.619 45.100 -0.166 0.000 1.246 119 G HN -0.001 8.197 8.290 -0.154 0.000 0.489 120 K N 1.492 121.744 120.400 -0.247 0.000 2.202 120 K HA 0.261 4.259 4.320 -0.536 0.000 0.264 120 K C 0.859 177.281 176.600 -0.297 0.000 1.010 120 K CA -0.367 55.728 56.287 -0.319 0.000 0.940 120 K CB 0.498 32.925 32.500 -0.122 0.000 0.983 120 K HN 0.039 8.193 8.250 -0.160 0.000 0.475 121 Y N 0.209 120.494 120.300 -0.024 0.000 2.555 121 Y HA -0.239 4.292 4.550 -0.033 0.000 0.447 121 Y C -0.266 175.595 175.900 -0.065 0.000 1.389 121 Y CA 1.103 59.184 58.100 -0.032 0.000 2.017 121 Y CB 1.181 39.635 38.460 -0.010 0.000 1.787 121 Y HN 0.012 8.052 8.280 -0.399 0.000 0.655 122 D N -3.334 117.134 120.400 0.114 0.000 2.859 122 D HA 0.206 4.797 4.640 -0.082 0.000 0.223 122 D C -2.013 174.228 176.300 -0.098 0.000 1.218 122 D CA -0.354 53.605 54.000 -0.068 0.000 0.850 122 D CB 3.729 44.428 40.800 -0.168 0.000 1.656 122 D HN 0.561 8.943 8.370 0.181 0.097 0.484 123 V N 3.142 122.930 119.914 -0.211 0.000 2.617 123 V HA 0.101 4.294 4.120 -0.033 -0.093 0.298 123 V C -1.757 174.141 176.094 -0.326 0.000 1.048 123 V CA -0.295 61.900 62.300 -0.175 0.000 0.964 123 V CB 1.938 33.697 31.823 -0.107 0.000 1.004 123 V HN 0.276 8.290 8.190 -0.294 0.000 0.466 124 Y N 5.275 125.460 120.300 -0.190 0.000 2.346 124 Y HA 0.593 5.249 4.550 -0.263 -0.264 0.332 124 Y C -1.441 174.429 175.900 -0.050 0.000 0.985 124 Y CA -2.964 55.027 58.100 -0.180 0.000 1.112 124 Y CB 3.483 41.838 38.460 -0.175 0.000 1.170 124 Y HN 1.175 9.387 8.280 0.091 0.123 0.447 125 L N 6.093 127.554 121.223 0.396 0.000 2.255 125 L HA 0.194 4.714 4.340 0.299 0.000 0.289 125 L C -0.732 176.039 176.870 -0.165 0.000 1.046 125 L CA -0.576 54.476 54.840 0.352 0.000 0.816 125 L CB 0.520 43.047 42.059 0.780 0.000 1.197 125 L HN 0.427 8.878 8.230 0.539 0.102 0.427 126 I N 4.899 125.234 120.570 -0.393 0.000 2.325 126 I HA 0.404 4.216 4.170 -0.890 -0.176 0.291 126 I C 0.214 175.746 176.117 -0.976 0.000 1.019 126 I CA -0.554 60.337 61.300 -0.683 0.000 1.302 126 I CB 0.131 37.863 38.000 -0.447 0.000 1.401 126 I HN 0.882 8.864 8.210 -0.197 0.109 0.485 127 N N 7.806 125.907 118.700 -0.999 0.000 2.294 127 N HA 0.088 3.890 4.740 -1.563 0.000 0.248 127 N C -1.227 174.118 175.510 -0.275 0.000 1.300 127 N CA -1.737 50.858 53.050 -0.758 0.000 0.925 127 N CB -0.164 38.242 38.487 -0.135 0.000 1.188 127 N HN 1.050 8.618 8.380 -1.155 0.118 0.512 128 P HA 0.142 4.663 4.420 0.167 0.000 0.231 128 P C -1.902 175.453 177.300 0.092 0.000 1.756 128 P CA 0.531 63.736 63.100 0.174 0.000 0.990 128 P CB -2.155 29.720 31.700 0.292 0.000 1.973 129 Q N 0.306 120.118 119.800 0.020 0.000 1.969 129 Q HA 0.017 4.372 4.340 0.024 0.000 0.177 129 Q C -0.545 175.426 176.000 -0.048 0.000 0.686 129 Q CA 0.414 56.227 55.803 0.016 0.000 0.788 129 Q CB 1.798 30.581 28.738 0.075 0.000 1.223 129 Q HN 0.279 8.456 8.270 -0.048 0.064 0.391 130 G N -0.410 108.311 108.800 -0.132 0.000 2.613 130 G HA2 -0.243 3.589 3.960 -0.212 0.000 0.199 130 G HA3 -0.243 3.628 3.960 -0.149 0.000 0.199 130 G C -1.579 173.121 174.900 -0.334 0.000 0.991 130 G CA -0.194 44.785 45.100 -0.201 0.000 0.756 130 G HN -0.054 8.371 8.290 -0.174 -0.240 0.515 131 K N 1.598 121.766 120.400 -0.387 0.000 2.379 131 K HA -0.042 3.983 4.320 -0.492 0.000 0.284 131 K C -1.579 174.383 176.600 -1.063 0.000 1.044 131 K CA -0.016 55.879 56.287 -0.653 0.000 0.974 131 K CB 0.540 32.591 32.500 -0.749 0.000 0.962 131 K HN -0.461 7.882 8.250 -0.252 -0.244 0.474 132 A N 5.126 127.369 122.820 -0.960 0.000 2.312 132 A HA 0.336 4.124 4.320 -1.011 -0.075 0.328 132 A C -1.285 175.972 177.584 -0.545 0.000 1.158 132 A CA -1.168 50.240 52.037 -1.049 0.000 0.821 132 A CB 2.061 20.017 19.000 -1.739 0.000 1.170 132 A HN 0.171 7.877 8.150 -0.740 0.000 0.490 133 F N -0.617 119.492 119.950 0.265 0.000 2.449 133 F HA 0.246 5.073 4.527 0.192 -0.185 0.342 133 F C 0.403 176.298 175.800 0.159 0.000 1.127 133 F CA -1.655 56.520 58.000 0.292 0.000 0.975 133 F CB 2.294 41.410 39.000 0.193 0.000 1.146 133 F HN 0.208 8.550 8.300 0.129 0.035 0.444 134 R N 1.704 122.209 120.500 0.009 0.000 2.397 134 R HA 0.290 4.086 4.340 -0.908 0.000 0.241 134 R C -1.177 174.998 176.300 -0.207 0.000 0.914 134 R CA -0.159 55.612 56.100 -0.548 0.000 1.071 134 R CB 2.483 32.348 30.300 -0.726 0.000 1.116 134 R HN -0.132 8.384 8.270 0.178 -0.139 0.524 135 S N -3.808 112.010 115.700 0.196 0.000 2.546 135 S HA 0.185 4.840 4.470 0.308 0.000 0.274 135 S C -0.685 174.021 174.600 0.176 0.000 1.121 135 S CA -0.814 57.536 58.200 0.250 0.000 0.887 135 S CB 3.021 66.250 63.200 0.048 0.000 1.094 135 S HN -0.613 7.834 8.310 0.299 0.042 0.474 136 K N 4.882 125.220 120.400 -0.104 0.000 2.360 136 K HA -0.212 3.519 4.320 -0.983 0.000 0.201 136 K C 1.504 177.900 176.600 -0.340 0.000 1.046 136 K CA 3.123 59.083 56.287 -0.544 0.000 0.945 136 K CB 0.149 32.303 32.500 -0.578 0.000 0.750 136 K HN 0.481 8.717 8.250 -0.024 0.000 0.464 137 V N -1.060 118.750 119.914 -0.175 0.000 2.283 137 V HA -0.282 3.762 4.120 -0.125 0.000 0.243 137 V C 1.064 177.074 176.094 -0.140 0.000 1.039 137 V CA 2.971 65.197 62.300 -0.122 0.000 1.016 137 V CB -0.208 31.582 31.823 -0.054 0.000 0.650 137 V HN -0.444 7.643 8.190 -0.106 0.039 0.449 138 E N -0.581 119.559 120.200 -0.100 0.000 2.267 138 E HA -0.317 4.044 4.350 0.019 0.000 0.197 138 E C 2.119 178.471 176.600 -0.413 0.000 0.998 138 E CA 2.808 59.174 56.400 -0.056 0.000 0.830 138 E CB -0.397 29.397 29.700 0.158 0.000 0.751 138 E HN -0.483 7.850 8.360 -0.045 0.000 0.491 139 L N -0.712 120.070 121.223 -0.736 0.000 1.994 139 L HA -0.330 2.618 4.340 -2.320 0.000 0.208 139 L C 1.287 177.631 176.870 -0.877 0.000 1.071 139 L CA 3.620 57.597 54.840 -1.439 0.000 0.745 139 L CB -0.099 41.075 42.059 -1.475 0.000 0.892 139 L HN -0.571 7.185 8.230 -0.537 0.152 0.431 140 I N -0.550 119.771 120.570 -0.414 0.000 2.179 140 I HA -0.565 3.635 4.170 0.050 0.000 0.242 140 I C 1.220 177.366 176.117 0.049 0.000 1.088 140 I CA 1.636 62.890 61.300 -0.078 0.000 1.357 140 I CB -1.432 36.536 38.000 -0.054 0.000 1.051 140 I HN -0.592 7.383 8.210 -0.392 0.000 0.409 141 A N 0.429 123.267 122.820 0.030 0.000 1.915 141 A HA -0.386 3.999 4.320 0.108 0.000 0.220 141 A C 2.317 180.059 177.584 0.263 0.000 1.198 141 A CA 3.296 55.423 52.037 0.151 0.000 0.647 141 A CB -0.867 18.253 19.000 0.200 0.000 0.825 141 A HN -0.414 7.709 8.150 -0.046 0.000 0.456 142 Y N -4.916 115.442 120.300 0.097 0.000 2.397 142 Y HA -0.094 4.581 4.550 0.210 0.000 0.292 142 Y C 1.690 177.783 175.900 0.322 0.000 1.115 142 Y CA 1.637 59.885 58.100 0.247 0.000 1.208 142 Y CB 0.962 39.698 38.460 0.459 0.000 1.046 142 Y HN -0.740 7.727 8.280 0.297 -0.008 0.552 143 F N -0.924 119.080 119.950 0.090 0.000 2.558 143 F HA -0.036 5.009 4.527 0.149 -0.429 0.298 143 F C 2.351 178.181 175.800 0.050 0.000 1.119 143 F CA -0.231 57.815 58.000 0.077 0.000 1.451 143 F CB -0.332 38.674 39.000 0.010 0.000 1.091 143 F HN 0.727 9.094 8.300 0.466 0.214 0.563 144 E N -0.066 120.264 120.200 0.216 0.000 2.065 144 E HA -0.265 4.152 4.350 0.112 0.000 0.201 144 E C 0.347 176.994 176.600 0.077 0.000 1.016 144 E CA 2.736 59.206 56.400 0.116 0.000 0.818 144 E CB 0.542 30.291 29.700 0.081 0.000 0.749 144 E HN 0.654 9.002 8.360 0.223 0.145 0.453 145 K N -5.703 114.735 120.400 0.064 0.000 3.020 145 K HA 0.069 4.406 4.320 0.030 0.000 0.183 145 K C -1.453 175.151 176.600 0.007 0.000 1.486 145 K CA 0.154 56.459 56.287 0.029 0.000 0.686 145 K CB -0.525 31.985 32.500 0.018 0.000 1.220 145 K HN -0.512 7.783 8.250 0.075 0.000 0.440 146 V N -0.686 119.238 119.914 0.018 0.000 3.661 146 V HA 0.044 4.128 4.120 -0.060 0.000 0.271 146 V C -0.355 175.751 176.094 0.021 0.000 1.315 146 V CA 0.451 62.735 62.300 -0.027 0.000 1.072 146 V CB 1.138 32.889 31.823 -0.120 0.000 0.830 146 V HN 0.043 8.268 8.190 0.059 0.000 0.443 147 G N -0.587 108.237 108.800 0.040 0.000 3.432 147 G HA2 -0.210 3.765 3.960 0.025 0.000 0.188 147 G HA3 -0.210 3.794 3.960 0.074 0.000 0.188 147 G C -1.343 173.576 174.900 0.033 0.000 2.301 147 G CA -0.335 44.793 45.100 0.047 0.000 1.337 147 G HN -0.119 8.191 8.290 0.033 0.000 0.406 148 D N -0.753 119.701 120.400 0.091 0.000 11.016 148 D HA -0.145 4.631 4.640 0.226 0.000 0.364 148 D C -0.598 175.664 176.300 -0.064 0.000 3.104 148 D CA 1.382 55.378 54.000 -0.007 0.000 2.596 148 D CB 0.066 40.711 40.800 -0.259 0.000 1.138 148 D HN -0.252 8.236 8.370 0.196 0.000 0.943 149 T N 0.591 114.997 114.554 -0.246 0.000 3.234 149 T HA 0.015 4.282 4.350 -0.138 0.000 0.235 149 T C -0.117 174.449 174.700 -0.223 0.000 0.971 149 T CA 1.459 63.408 62.100 -0.251 0.000 1.292 149 T CB 0.544 69.160 68.868 -0.419 0.000 0.994 149 T HN 0.220 8.194 8.240 -0.443 0.000 0.412 150 S N -0.647 114.884 115.700 -0.281 0.000 2.552 150 S HA 0.063 4.444 4.470 -0.148 0.000 0.183 150 S C -1.725 172.774 174.600 -0.167 0.000 0.841 150 S CA 0.408 58.498 58.200 -0.184 0.000 1.048 150 S CB -0.825 62.291 63.200 -0.141 0.000 1.714 150 S HN -0.173 7.893 8.310 -0.407 0.000 0.488 151 L N -1.005 120.109 121.223 -0.180 0.000 2.464 151 L HA 0.492 4.815 4.340 -0.028 0.000 0.266 151 L C -1.904 175.015 176.870 0.081 0.000 0.965 151 L CA -0.354 54.461 54.840 -0.042 0.000 0.833 151 L CB 2.327 44.386 42.059 -0.000 0.000 1.296 151 L HN -0.675 7.400 8.230 -0.259 0.000 0.405 152 D N -0.130 120.345 120.400 0.126 0.000 2.385 152 D HA 0.357 5.146 4.640 0.248 0.000 0.254 152 D C -0.307 176.124 176.300 0.219 0.000 1.053 152 D CA -3.040 51.070 54.000 0.183 0.000 0.992 152 D CB 1.012 41.853 40.800 0.069 0.000 1.145 152 D HN -0.048 8.360 8.370 0.064 0.000 0.523 153 P HA -0.054 4.411 4.420 0.075 0.000 0.229 153 P C 0.522 177.858 177.300 0.061 0.000 1.160 153 P CA 1.343 64.494 63.100 0.086 0.000 0.777 153 P CB 0.316 32.023 31.700 0.011 0.000 0.814 154 N N -2.434 116.261 118.700 -0.007 0.000 2.550 154 N HA -0.200 4.513 4.740 -0.045 0.000 0.186 154 N C -0.118 175.238 175.510 -0.257 0.000 1.110 154 N CA 1.613 54.614 53.050 -0.082 0.000 0.912 154 N CB -0.055 38.403 38.487 -0.048 0.000 0.968 154 N HN -0.059 8.477 8.380 0.021 -0.143 0.448 155 D N -2.654 117.566 120.400 -0.300 0.000 3.256 155 D HA 0.107 4.329 4.640 -0.697 0.000 0.332 155 D C -0.712 175.380 176.300 -0.347 0.000 1.327 155 D CA -1.087 52.651 54.000 -0.437 0.000 0.735 155 D CB 0.176 40.855 40.800 -0.202 0.000 1.280 155 D HN -0.287 7.918 8.370 -0.146 0.078 0.572 156 F N -1.206 118.725 119.950 -0.031 0.000 2.686 156 F HA -0.137 4.491 4.527 0.031 -0.083 0.296 156 F C 0.357 176.207 175.800 0.084 0.000 1.239 156 F CA 0.217 58.186 58.000 -0.052 0.000 1.332 156 F CB -0.397 38.375 39.000 -0.380 0.000 1.168 156 F HN -0.784 6.939 8.300 -0.961 0.000 0.576 157 D N -2.734 117.970 120.400 0.508 0.000 2.379 157 D HA -0.037 4.804 4.640 0.335 0.000 0.208 157 D C -0.960 175.705 176.300 0.609 0.000 1.065 157 D CA 0.141 54.427 54.000 0.476 0.000 0.848 157 D CB 0.250 41.334 40.800 0.474 0.000 0.949 157 D HN -0.013 8.656 8.370 0.498 0.000 0.509 158 F N 0.439 120.636 119.950 0.412 0.000 2.580 158 F HA -0.169 4.450 4.527 0.153 0.000 0.398 158 F C 1.290 177.233 175.800 0.240 0.000 1.023 158 F CA -0.390 57.733 58.000 0.205 0.000 1.188 158 F CB 0.415 39.332 39.000 -0.139 0.000 1.005 158 F HN -0.337 8.432 8.300 0.847 0.040 0.546 159 T N 4.198 118.918 114.554 0.277 0.000 3.556 159 T HA -0.036 4.461 4.350 0.244 0.000 0.204 159 T C 1.448 176.230 174.700 0.135 0.000 0.896 159 T CA 2.161 64.385 62.100 0.207 0.000 1.380 159 T CB 0.583 69.554 68.868 0.172 0.000 1.584 159 T HN -0.012 8.338 8.240 0.183 0.000 0.411 160 V N 3.617 123.588 119.914 0.095 0.000 2.546 160 V HA -0.175 4.220 4.120 0.110 -0.209 0.254 160 V C 0.102 176.213 176.094 0.029 0.000 1.076 160 V CA 3.004 65.356 62.300 0.088 0.000 1.087 160 V CB -0.414 31.485 31.823 0.127 0.000 0.674 160 V HN 0.234 8.481 8.190 0.095 0.000 0.470 161 T N -4.765 109.765 114.554 -0.041 0.000 3.228 161 T HA 0.057 4.365 4.350 -0.069 0.000 0.278 161 T C -0.653 174.031 174.700 -0.026 0.000 1.014 161 T CA -0.643 61.385 62.100 -0.119 0.000 0.904 161 T CB -1.220 67.448 68.868 -0.332 0.000 1.110 161 T HN -0.126 8.056 8.240 -0.052 0.026 0.541 162 G N -0.038 108.833 108.800 0.118 0.000 2.467 162 G HA2 0.369 4.375 3.960 0.076 0.000 0.178 162 G HA3 0.369 4.752 3.960 0.450 -0.152 0.178 162 G C 0.216 175.304 174.900 0.315 0.000 1.461 162 G CA 0.999 46.254 45.100 0.258 0.000 0.675 162 G HN 0.102 8.248 8.290 0.125 0.219 0.659 163 R N 2.243 122.922 120.500 0.299 0.000 2.276 163 R HA 0.009 4.490 4.340 0.234 0.000 0.203 163 R C 0.930 177.313 176.300 0.138 0.000 1.017 163 R CA -0.457 55.770 56.100 0.212 0.000 1.010 163 R CB 0.397 30.800 30.300 0.171 0.000 0.900 163 R HN -0.294 8.085 8.270 0.300 0.070 0.469 164 G N -1.022 107.850 108.800 0.121 0.000 2.972 164 G HA2 -0.411 3.587 3.960 0.063 0.000 0.265 164 G HA3 -0.411 3.591 3.960 0.071 0.000 0.265 164 G C -1.300 173.647 174.900 0.078 0.000 1.506 164 G CA 0.047 45.195 45.100 0.080 0.000 1.016 164 G HN 0.186 8.581 8.290 0.134 -0.024 0.563 165 S N 3.435 119.176 115.700 0.068 0.000 2.439 165 S HA 0.445 4.961 4.470 0.077 0.000 0.282 165 S C -1.281 173.362 174.600 0.072 0.000 1.170 165 S CA -2.914 55.326 58.200 0.067 0.000 1.054 165 S CB 0.897 64.127 63.200 0.050 0.000 0.956 165 S HN -0.020 8.327 8.310 0.062 0.000 0.490 166 P HA 0.009 4.474 4.420 0.075 0.000 0.215 166 P C 1.277 178.610 177.300 0.055 0.000 1.157 166 P CA 0.906 64.049 63.100 0.072 0.000 0.856 166 P CB 0.446 32.190 31.700 0.074 0.000 0.786 167 S N -0.573 115.158 115.700 0.053 0.000 2.414 167 S HA -0.267 4.224 4.470 0.035 0.000 0.225 167 S C 0.715 175.336 174.600 0.036 0.000 1.041 167 S CA 1.931 60.155 58.200 0.041 0.000 1.114 167 S CB 0.373 63.598 63.200 0.041 0.000 1.064 167 S HN 0.123 8.471 8.310 0.062 0.000 0.420 168 R N -3.131 117.391 120.500 0.036 0.000 3.263 168 R HA 0.040 4.399 4.340 0.032 0.000 0.262 168 R C -2.019 174.299 176.300 0.030 0.000 0.996 168 R CA -0.271 55.847 56.100 0.031 0.000 0.858 168 R CB 1.331 31.645 30.300 0.024 0.000 1.538 168 R HN -0.545 7.748 8.270 0.039 0.000 0.419 169 R N -0.662 119.853 120.500 0.025 0.000 2.979 169 R HA 0.040 4.393 4.340 0.021 0.000 0.286 169 R C -2.005 174.306 176.300 0.018 0.000 0.972 169 R CA -0.598 55.516 56.100 0.023 0.000 0.828 169 R CB 0.592 30.908 30.300 0.027 0.000 1.368 169 R HN 0.081 8.364 8.270 0.022 0.000 0.511 170 E N 0.284 120.494 120.200 0.016 0.000 7.527 170 E HA -0.236 4.122 4.350 0.013 0.000 0.389 170 E C -1.659 174.948 176.600 0.011 0.000 0.568 170 E CA 0.429 56.837 56.400 0.013 0.000 1.067 170 E CB 0.009 29.718 29.700 0.014 0.000 0.942 170 E HN 0.223 8.593 8.360 0.016 0.000 0.262 171 Q N 1.220 121.025 119.800 0.009 0.000 2.418 171 Q HA 0.206 4.551 4.340 0.008 0.000 0.282 171 Q C -1.524 174.480 176.000 0.006 0.000 1.044 171 Q CA -0.560 55.247 55.803 0.008 0.000 0.813 171 Q CB 2.191 30.934 28.738 0.007 0.000 1.428 171 Q HN 0.120 8.395 8.270 0.009 0.000 0.402 172 R N 0.355 120.858 120.500 0.005 0.000 2.725 172 R HA 0.472 4.815 4.340 0.004 0.000 0.277 172 R C -2.399 173.903 176.300 0.004 0.000 0.987 172 R CA -2.184 53.918 56.100 0.005 0.000 0.901 172 R CB 0.019 30.322 30.300 0.005 0.000 1.207 172 R HN 0.256 8.529 8.270 0.006 0.000 0.463 173 P HA 0.409 4.830 4.420 0.003 0.000 0.274 173 P C -2.084 175.217 177.300 0.003 0.000 1.231 173 P CA -1.187 61.915 63.100 0.003 0.000 0.790 173 P CB -0.598 31.103 31.700 0.002 0.000 0.951 174 P HA 0.357 4.778 4.420 0.002 0.000 0.318 174 P C -1.636 175.666 177.300 0.002 0.000 1.309 174 P CA -0.562 62.539 63.100 0.002 0.000 0.736 174 P CB 0.978 32.679 31.700 0.002 0.000 1.440 175 K N -1.811 118.590 120.400 0.002 0.000 2.713 175 K HA 0.158 4.479 4.320 0.001 0.000 0.304 175 K C -1.208 175.393 176.600 0.001 0.000 1.240 175 K CA -0.218 56.070 56.287 0.002 0.000 1.080 175 K CB 1.165 33.666 32.500 0.002 0.000 1.387 175 K HN 0.126 8.377 8.250 0.002 0.000 0.527 176 K N 1.747 122.148 120.400 0.001 0.000 2.118 176 K HA 0.591 4.912 4.320 0.001 0.000 0.254 176 K C -1.278 175.323 176.600 0.001 0.000 0.961 176 K CA -0.333 55.954 56.287 0.001 0.000 0.876 176 K CB 1.717 34.218 32.500 0.001 0.000 1.077 176 K HN 0.318 8.569 8.250 0.001 0.000 0.440 177 A N 2.539 125.359 122.820 0.001 0.000 2.452 177 A HA 0.570 4.891 4.320 0.001 0.000 0.285 177 A C -1.476 176.108 177.584 0.001 0.000 1.209 177 A CA -0.213 51.824 52.037 0.001 0.000 0.940 177 A CB 1.396 20.397 19.000 0.001 0.000 1.440 177 A HN 0.481 8.632 8.150 0.001 0.000 0.480 178 K N -0.905 119.495 120.400 0.001 0.000 2.433 178 K HA 0.503 4.823 4.320 0.001 0.000 0.252 178 K C -2.051 174.550 176.600 0.001 0.000 1.015 178 K CA -0.584 55.704 56.287 0.001 0.000 0.860 178 K CB 2.219 34.719 32.500 0.001 0.000 1.359 178 K HN 0.722 8.972 8.250 0.001 0.000 0.452 179 S N 1.415 117.115 115.700 0.001 0.000 2.561 179 S HA 0.299 4.769 4.470 0.001 0.000 0.292 179 S C -3.039 171.561 174.600 0.000 0.000 1.107 179 S CA -1.095 57.106 58.200 0.001 0.000 0.969 179 S CB 1.327 64.527 63.200 0.001 0.000 1.150 179 S HN -0.004 8.306 8.310 0.001 0.000 0.451 180 P HA 0.183 4.604 4.420 0.000 0.000 0.276 180 P C -1.682 175.618 177.300 0.000 0.000 1.244 180 P CA -0.229 62.871 63.100 0.000 0.000 0.801 180 P CB 0.693 32.393 31.700 0.000 0.000 1.006 181 K N 0.145 120.545 120.400 0.000 0.000 2.651 181 K HA 0.415 4.735 4.320 0.000 0.000 0.259 181 K C -1.799 174.801 176.600 0.000 0.000 1.017 181 K CA -0.665 55.623 56.287 0.000 0.000 0.897 181 K CB 1.618 34.118 32.500 0.000 0.000 1.262 181 K HN 0.186 8.436 8.250 0.000 0.000 0.460 182 S N 3.393 119.093 115.700 0.000 0.000 2.240 182 S HA 0.216 4.686 4.470 0.000 0.000 0.234 182 S C -1.198 173.403 174.600 0.000 0.000 0.850 182 S CA -0.617 57.584 58.200 0.000 0.000 1.015 182 S CB 0.793 63.993 63.200 0.000 0.000 1.268 182 S HN 0.169 8.479 8.310 0.000 0.000 0.384 183 P HA 0.146 4.566 4.420 0.000 0.000 0.214 183 P C -0.458 176.842 177.300 0.000 0.000 1.162 183 P CA 0.324 63.424 63.100 0.000 0.000 0.871 183 P CB 0.811 32.511 31.700 0.000 0.000 0.783 184 G N -1.116 107.684 108.800 0.000 0.000 2.350 184 G HA2 -0.184 3.776 3.960 0.000 0.000 0.085 184 G HA3 -0.184 3.776 3.960 0.000 0.000 0.085 184 G C -1.572 173.328 174.900 0.000 0.000 1.159 184 G CA -0.642 44.458 45.100 0.000 0.000 1.146 184 G HN -0.384 7.907 8.290 0.000 0.000 0.449 185 S N 0.101 115.801 115.700 0.000 0.000 3.817 185 S HA -0.065 4.405 4.470 0.000 0.000 0.690 185 S C -1.086 173.514 174.600 0.000 0.000 0.542 185 S CA -0.167 58.033 58.200 0.000 0.000 1.437 185 S CB -0.223 62.977 63.200 0.000 0.000 0.843 185 S HN -0.050 8.260 8.310 0.000 0.000 0.992 186 G N 2.997 111.797 108.800 0.000 0.000 2.698 186 G HA2 0.612 4.572 3.960 0.000 0.000 0.293 186 G HA3 0.612 4.572 3.960 0.000 0.000 0.293 186 G C -1.733 173.167 174.900 0.000 0.000 1.437 186 G CA -0.622 44.478 45.100 0.000 0.000 0.852 186 G HN 0.114 8.404 8.290 0.000 0.000 0.499 187 R N -1.069 119.431 120.500 0.000 0.000 2.875 187 R HA 0.894 5.234 4.340 0.000 0.000 0.251 187 R C -0.235 176.065 176.300 0.000 0.000 1.123 187 R CA 0.231 56.331 56.100 0.000 0.000 1.064 187 R CB 2.302 32.602 30.300 0.000 0.000 1.205 187 R HN 1.006 9.276 8.270 0.000 0.000 0.503 188 G N 0.110 108.910 108.800 0.000 0.000 2.026 188 G HA2 0.038 3.998 3.960 0.000 0.000 0.208 188 G HA3 0.038 3.998 3.960 0.000 0.000 0.208 188 G C -1.475 173.425 174.900 0.000 0.000 1.640 188 G CA -0.513 44.587 45.100 0.000 0.000 0.946 188 G HN 0.373 8.663 8.290 0.000 0.000 0.709 189 R N 2.102 122.602 120.500 0.000 0.000 2.086 189 R HA 0.719 5.059 4.340 0.000 0.000 0.194 189 R C 1.150 177.450 176.300 0.000 0.000 1.312 189 R CA 1.896 57.996 56.100 0.000 0.000 1.145 189 R CB 0.595 30.895 30.300 0.000 0.000 1.050 189 R HN 1.701 9.971 8.270 0.000 0.000 0.479 190 G N -0.700 108.100 108.800 0.000 0.000 2.612 190 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 190 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 190 G C -1.810 173.090 174.900 0.000 0.000 1.274 190 G CA -0.540 44.560 45.100 0.000 0.000 0.849 190 G HN 0.090 8.380 8.290 0.000 0.000 0.595 191 R N -0.293 120.207 120.500 0.000 0.000 2.799 191 R HA 0.274 4.614 4.340 0.000 0.000 0.270 191 R C -2.301 173.999 176.300 0.000 0.000 1.010 191 R CA -2.008 54.092 56.100 0.000 0.000 0.916 191 R CB 1.959 32.259 30.300 0.000 0.000 1.228 191 R HN 0.060 8.330 8.270 0.000 0.000 0.469 192 P HA 0.048 4.468 4.420 0.000 0.000 0.281 192 P C -0.859 176.441 177.300 0.000 0.000 1.286 192 P CA -0.339 62.761 63.100 0.000 0.000 0.772 192 P CB 0.342 32.042 31.700 0.000 0.000 0.862 193 K N 3.966 124.366 120.400 0.000 0.000 2.436 193 K HA -0.030 4.290 4.320 -0.000 0.000 0.282 193 K C 0.900 177.500 176.600 -0.000 0.000 1.044 193 K CA 0.520 56.807 56.287 -0.000 0.000 1.028 193 K CB 0.348 32.848 32.500 -0.000 0.000 0.919 193 K HN 0.210 8.460 8.250 0.000 0.000 0.474 194 G N 2.491 111.291 108.800 -0.000 0.000 2.618 194 G HA2 0.093 4.053 3.960 -0.000 0.000 0.222 194 G HA3 0.093 4.053 3.960 -0.000 0.000 0.222 194 G C -0.634 174.266 174.900 -0.000 0.000 1.520 194 G CA -0.175 44.925 45.100 -0.000 0.000 0.930 194 G HN 0.218 8.508 8.290 -0.000 0.000 0.547 195 S N 1.728 117.428 115.700 -0.000 0.000 2.466 195 S HA 0.173 4.643 4.470 -0.000 0.000 0.313 195 S C 0.050 174.650 174.600 -0.000 0.000 1.078 195 S CA -0.418 57.782 58.200 -0.000 0.000 1.115 195 S CB -0.207 62.993 63.200 -0.000 0.000 1.006 195 S HN -0.130 8.180 8.310 -0.000 0.000 0.487 196 G N 0.000 108.800 108.800 -0.000 0.000 5.446 196 G HA2 0.000 nan 3.960 nan 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 196 G HN 0.000 8.290 8.290 -0.000 0.000 0.925