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 1kri_1_A DATA FIRST_RESID 65 DATA SEQUENCE LDGPYQPTTF NPPVDYWMLL APTAAGVVVE GTNNTDRWLA TILVEPNVTS DATA SEQUENCE ETRSYTLFGT QEQITIANAS QTQWKFIDVV KTTQNGSYSQ YGPLQSTPKL DATA SEQUENCE YAVMKHNGKI YTYNGETPNV TTKYYSTTNY DSVNMTAFCD FYIIPREEES DATA SEQUENCE TCTEYINNGL 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 65 L HA 0.000 4.388 4.340 0.080 0.000 0.249 65 L C 0.000 176.939 176.870 0.115 0.000 1.165 65 L CA 0.000 54.870 54.840 0.050 0.000 0.813 65 L CB 0.000 42.084 42.059 0.041 0.000 0.961 66 D N 4.045 124.553 120.400 0.179 0.000 2.584 66 D HA 0.090 4.782 4.640 0.087 0.000 0.254 66 D C -0.488 175.894 176.300 0.137 0.000 1.085 66 D CA 0.448 54.529 54.000 0.135 0.000 0.971 66 D CB 2.335 43.213 40.800 0.131 0.000 1.103 66 D HN 0.241 8.760 8.370 0.249 0.000 0.453 67 G N -1.257 107.632 108.800 0.148 0.000 2.616 67 G HA2 0.009 3.994 3.960 0.042 0.000 0.294 67 G HA3 0.009 3.912 3.960 -0.095 0.000 0.294 67 G C -3.060 171.617 174.900 -0.371 0.000 1.489 67 G CA -0.661 44.419 45.100 -0.032 0.000 0.836 67 G HN -0.400 8.018 8.290 0.213 0.000 0.527 68 P HA 0.064 3.599 4.420 -1.757 -0.169 0.259 68 P C -1.848 175.043 177.300 -0.683 0.000 1.635 68 P CA -0.186 62.311 63.100 -1.005 0.000 1.199 68 P CB -1.320 30.014 31.700 -0.610 0.000 1.850 69 Y N 4.284 124.087 120.300 -0.829 0.000 2.496 69 Y HA -0.229 4.007 4.550 -0.524 0.000 0.334 69 Y C -0.052 175.277 175.900 -0.951 0.000 1.080 69 Y CA 0.778 58.364 58.100 -0.857 0.000 1.355 69 Y CB 0.546 38.428 38.460 -0.963 0.000 1.193 69 Y HN 0.581 8.439 8.280 -0.660 0.026 0.523 70 Q N 6.663 126.262 119.800 -0.335 0.000 2.540 70 Q HA -0.054 4.164 4.340 -0.203 0.000 0.256 70 Q C -1.915 174.059 176.000 -0.044 0.000 1.084 70 Q CA -0.670 55.023 55.803 -0.185 0.000 0.956 70 Q CB -0.294 28.382 28.738 -0.104 0.000 1.303 70 Q HN 0.135 8.220 8.270 -0.308 0.000 0.509 71 P HA -0.137 4.522 4.420 0.399 0.000 0.268 71 P C -1.396 176.025 177.300 0.202 0.000 1.205 71 P CA 0.331 63.550 63.100 0.198 0.000 0.771 71 P CB 0.744 32.480 31.700 0.060 0.000 0.858 72 T N 0.240 114.984 114.554 0.317 0.000 2.843 72 T HA 0.087 4.536 4.350 0.166 0.000 0.337 72 T C -2.066 172.830 174.700 0.327 0.000 1.754 72 T CA -0.879 61.396 62.100 0.292 0.000 1.052 72 T CB 0.897 69.958 68.868 0.321 0.000 1.588 72 T HN -0.365 8.115 8.240 0.400 0.000 0.493 73 T N 7.125 121.817 114.554 0.230 0.000 2.767 73 T HA 0.790 5.334 4.350 -0.013 -0.202 0.288 73 T C -0.510 174.327 174.700 0.229 0.000 0.963 73 T CA 0.074 62.246 62.100 0.121 0.000 1.019 73 T CB 0.453 69.375 68.868 0.090 0.000 0.923 73 T HN 0.157 8.514 8.240 0.194 0.000 0.468 74 F N 3.878 123.849 119.950 0.034 0.000 3.122 74 F HA 0.306 4.839 4.527 0.009 0.000 0.325 74 F C -2.919 172.875 175.800 -0.009 0.000 1.162 74 F CA -1.629 56.376 58.000 0.009 0.000 0.876 74 F CB 1.176 40.176 39.000 0.001 0.000 1.429 74 F HN 0.517 8.555 8.300 -0.437 0.000 0.484 75 N N 1.337 120.189 118.700 0.253 0.000 2.437 75 N HA 0.294 5.011 4.740 -0.037 0.000 0.243 75 N C -2.084 173.547 175.510 0.201 0.000 1.041 75 N CA -2.547 50.565 53.050 0.102 0.000 0.940 75 N CB 0.359 38.893 38.487 0.079 0.000 1.133 75 N HN 0.013 8.623 8.380 0.384 0.000 0.506 76 P HA 0.283 4.885 4.420 0.304 0.000 0.270 76 P C -1.934 175.425 177.300 0.098 0.000 1.242 76 P CA -1.262 61.885 63.100 0.078 0.000 0.768 76 P CB -0.289 31.350 31.700 -0.100 0.000 0.820 77 P HA -0.113 4.361 4.420 0.091 0.000 0.293 77 P C -1.360 175.973 177.300 0.055 0.000 1.285 77 P CA -0.167 63.012 63.100 0.133 0.000 0.775 77 P CB 0.323 32.188 31.700 0.274 0.000 1.351 78 V N -7.426 112.449 119.914 -0.065 0.000 3.167 78 V HA 0.155 4.213 4.120 -0.103 0.000 0.310 78 V C -0.406 175.339 176.094 -0.582 0.000 1.207 78 V CA -2.323 59.871 62.300 -0.177 0.000 1.059 78 V CB 3.212 35.013 31.823 -0.037 0.000 1.079 78 V HN -0.336 7.805 8.190 -0.083 0.000 0.446 79 D N -5.166 114.956 120.400 -0.463 0.000 3.059 79 D HA -0.379 3.966 4.640 -0.492 0.000 0.220 79 D C -1.962 173.960 176.300 -0.632 0.000 1.169 79 D CA 2.518 56.148 54.000 -0.617 0.000 0.902 79 D CB -0.988 39.411 40.800 -0.669 0.000 1.116 79 D HN 0.061 8.275 8.370 -0.260 0.000 0.417 80 Y N -5.110 115.101 120.300 -0.148 0.000 2.421 80 Y HA 0.327 4.924 4.550 -0.043 -0.072 0.339 80 Y C -0.969 174.876 175.900 -0.092 0.000 0.996 80 Y CA -2.179 55.877 58.100 -0.074 0.000 1.046 80 Y CB 1.782 40.242 38.460 0.001 0.000 1.226 80 Y HN -0.695 7.350 8.280 -0.308 0.050 0.445 81 W N 1.411 122.812 121.300 0.169 0.000 2.218 81 W HA -0.029 4.813 4.660 0.086 -0.131 0.326 81 W C -0.362 176.208 176.519 0.085 0.000 1.276 81 W CA -0.511 56.891 57.345 0.095 0.000 1.210 81 W CB 1.725 31.220 29.460 0.059 0.000 1.143 81 W HN 0.983 9.400 8.180 0.394 0.000 0.563 82 M N 3.103 122.926 119.600 0.372 0.000 2.385 82 M HA 0.325 5.066 4.480 0.221 -0.128 0.346 82 M C -0.846 175.584 176.300 0.217 0.000 1.180 82 M CA -0.879 54.549 55.300 0.214 0.000 1.154 82 M CB 0.688 33.319 32.600 0.051 0.000 1.251 82 M HN 1.134 9.588 8.290 0.465 0.115 0.430 83 L N 6.366 127.742 121.223 0.254 0.000 2.515 83 L HA 0.209 4.756 4.340 0.066 -0.167 0.281 83 L C -2.117 174.973 176.870 0.368 0.000 1.131 83 L CA -0.524 54.434 54.840 0.197 0.000 0.905 83 L CB 0.173 42.299 42.059 0.112 0.000 1.246 83 L HN 0.285 8.691 8.230 0.293 0.000 0.463 84 L N 8.259 129.665 121.223 0.305 0.000 2.255 84 L HA 0.158 4.817 4.340 0.532 0.000 0.289 84 L C -1.741 175.334 176.870 0.341 0.000 1.046 84 L CA -0.617 54.470 54.840 0.413 0.000 0.816 84 L CB 0.774 43.096 42.059 0.439 0.000 1.197 84 L HN 0.647 8.878 8.230 0.182 0.109 0.427 85 A N 6.240 129.281 122.820 0.369 0.000 2.690 85 A HA 0.493 4.920 4.320 0.178 0.000 0.342 85 A C -2.815 174.881 177.584 0.186 0.000 1.410 85 A CA -3.455 48.734 52.037 0.253 0.000 0.958 85 A CB -0.580 18.596 19.000 0.294 0.000 1.153 85 A HN 0.049 8.485 8.150 0.477 0.000 0.497 86 P HA 0.074 4.546 4.420 0.086 0.000 0.274 86 P C -0.740 176.537 177.300 -0.039 0.000 1.260 86 P CA -0.522 62.601 63.100 0.038 0.000 0.793 86 P CB 0.976 32.659 31.700 -0.027 0.000 1.048 87 T N -0.796 113.729 114.554 -0.047 0.000 2.999 87 T HA 0.051 4.381 4.350 -0.034 0.000 0.247 87 T C -0.873 173.785 174.700 -0.071 0.000 1.012 87 T CA 1.119 63.197 62.100 -0.037 0.000 1.048 87 T CB 0.875 69.753 68.868 0.017 0.000 1.020 87 T HN 0.464 8.690 8.240 -0.024 0.000 0.478 88 A N -0.546 122.214 122.820 -0.100 0.000 2.529 88 A HA 0.284 4.623 4.320 0.031 0.000 0.296 88 A C -2.065 175.473 177.584 -0.077 0.000 1.205 88 A CA -0.979 51.048 52.037 -0.017 0.000 0.671 88 A CB 1.452 20.523 19.000 0.119 0.000 1.301 88 A HN -0.535 7.562 8.150 -0.089 0.000 0.450 89 A N -1.382 121.584 122.820 0.244 0.000 2.307 89 A HA -0.243 4.147 4.320 0.118 0.000 0.271 89 A C -0.058 177.517 177.584 -0.015 0.000 1.188 89 A CA 0.698 52.851 52.037 0.193 0.000 0.810 89 A CB 0.498 19.669 19.000 0.285 0.000 1.123 89 A HN 0.046 8.454 8.150 0.431 0.000 0.509 90 G N -1.895 106.840 108.800 -0.108 0.000 2.548 90 G HA2 -0.196 3.549 3.960 -0.360 0.000 0.208 90 G HA3 -0.196 3.654 3.960 -0.184 0.000 0.208 90 G C -1.695 173.031 174.900 -0.290 0.000 1.308 90 G CA -0.821 44.135 45.100 -0.240 0.000 0.924 90 G HN -0.306 7.928 8.290 -0.093 0.000 0.540 91 V N 1.638 121.323 119.914 -0.383 0.000 2.686 91 V HA -0.142 3.759 4.120 -0.366 0.000 0.295 91 V C 0.128 176.103 176.094 -0.199 0.000 1.055 91 V CA 1.010 63.051 62.300 -0.431 0.000 1.050 91 V CB 0.232 31.529 31.823 -0.877 0.000 0.984 91 V HN 0.064 8.002 8.190 -0.421 0.000 0.482 92 V N 0.398 120.257 119.914 -0.093 0.000 3.137 92 V HA 0.362 4.576 4.120 0.157 0.000 0.236 92 V C -1.452 174.762 176.094 0.199 0.000 1.260 92 V CA -0.149 62.210 62.300 0.097 0.000 1.244 92 V CB 2.087 33.970 31.823 0.100 0.000 1.016 92 V HN 0.043 8.147 8.190 -0.143 0.000 0.477 93 V N -1.038 118.947 119.914 0.117 0.000 3.236 93 V HA 0.542 4.972 4.120 0.229 -0.172 0.287 93 V C -2.930 173.216 176.094 0.087 0.000 1.491 93 V CA -1.872 60.522 62.300 0.157 0.000 1.037 93 V CB 3.281 35.209 31.823 0.175 0.000 1.160 93 V HN -0.469 7.737 8.190 0.027 0.000 0.453 94 E N 1.041 121.307 120.200 0.111 0.000 2.449 94 E HA 0.363 4.797 4.350 0.140 0.000 0.278 94 E C -2.348 174.374 176.600 0.202 0.000 0.992 94 E CA -1.564 54.925 56.400 0.148 0.000 0.807 94 E CB 3.784 33.517 29.700 0.055 0.000 1.350 94 E HN -0.027 8.410 8.360 0.129 0.000 0.462 95 G N -2.549 106.433 108.800 0.304 0.000 2.750 95 G HA2 0.466 4.624 3.960 0.102 0.000 0.298 95 G HA3 0.466 4.424 3.960 0.048 0.031 0.298 95 G C -2.722 172.205 174.900 0.045 0.000 1.412 95 G CA 0.547 45.730 45.100 0.138 0.000 1.078 95 G HN 0.536 8.991 8.290 0.440 0.099 0.573 96 T N 2.287 116.736 114.554 -0.176 0.000 2.739 96 T HA 0.374 4.528 4.350 -0.436 -0.065 0.303 96 T C -2.042 172.340 174.700 -0.530 0.000 1.389 96 T CA -1.570 60.216 62.100 -0.524 0.000 1.001 96 T CB 2.547 70.757 68.868 -1.096 0.000 1.436 96 T HN 0.076 8.238 8.240 -0.130 0.000 0.500 97 N N 1.609 119.863 118.700 -0.743 0.000 2.294 97 N HA 0.174 4.694 4.740 -0.367 0.000 0.186 97 N C -0.496 174.675 175.510 -0.566 0.000 1.107 97 N CA -0.984 51.746 53.050 -0.534 0.000 0.884 97 N CB 2.120 40.346 38.487 -0.435 0.000 1.030 97 N HN 0.155 7.898 8.380 -1.062 0.000 0.482 98 N N -3.540 114.599 118.700 -0.935 0.000 2.754 98 N HA -0.283 4.305 4.740 -0.253 0.000 0.248 98 N C -1.226 174.134 175.510 -0.249 0.000 1.093 98 N CA 1.299 54.079 53.050 -0.449 0.000 0.699 98 N CB -1.320 37.085 38.487 -0.137 0.000 1.016 98 N HN 0.136 7.578 8.380 -1.563 0.000 0.552 99 T N -2.756 111.503 114.554 -0.492 0.000 3.408 99 T HA 0.065 4.423 4.350 0.014 0.000 0.273 99 T C -0.733 173.959 174.700 -0.014 0.000 0.983 99 T CA 1.217 63.233 62.100 -0.141 0.000 1.087 99 T CB 1.579 70.353 68.868 -0.156 0.000 1.170 99 T HN -0.066 7.534 8.240 -1.040 0.016 0.456 100 D N 0.114 120.390 120.400 -0.207 0.000 3.719 100 D HA 0.179 5.266 4.640 0.446 -0.179 0.292 100 D C -1.768 174.536 176.300 0.006 0.000 1.511 100 D CA 0.058 54.113 54.000 0.091 0.000 0.760 100 D CB 0.662 41.501 40.800 0.065 0.000 1.333 100 D HN 0.029 8.111 8.370 -0.481 0.000 0.684 101 R N -1.607 118.709 120.500 -0.307 0.000 3.262 101 R HA 0.235 4.784 4.340 0.156 -0.115 0.270 101 R C -2.779 173.284 176.300 -0.394 0.000 1.147 101 R CA 0.091 56.106 56.100 -0.142 0.000 1.189 101 R CB 1.343 31.544 30.300 -0.165 0.000 1.271 101 R HN -0.070 7.515 8.270 -1.143 0.000 0.447 102 W N 2.904 124.175 121.300 -0.048 0.000 2.819 102 W HA 0.251 4.794 4.660 -0.196 0.000 0.337 102 W C -2.174 174.389 176.519 0.073 0.000 1.077 102 W CA -0.856 56.444 57.345 -0.075 0.000 1.226 102 W CB 4.373 33.781 29.460 -0.086 0.000 1.419 102 W HN 0.257 8.706 8.180 0.448 0.000 0.502 103 L N 3.409 124.828 121.223 0.327 0.000 2.611 103 L HA 0.603 5.334 4.340 0.277 -0.225 0.263 103 L C -2.599 174.488 176.870 0.362 0.000 0.969 103 L CA 0.008 55.015 54.840 0.278 0.000 0.894 103 L CB 3.572 45.698 42.059 0.113 0.000 1.229 103 L HN 0.580 8.980 8.230 0.282 0.000 0.416 104 A N 5.429 128.457 122.820 0.346 0.000 2.313 104 A HA 0.959 5.404 4.320 0.208 0.000 0.323 104 A C -1.772 175.869 177.584 0.096 0.000 1.133 104 A CA -1.826 50.328 52.037 0.196 0.000 0.847 104 A CB 3.410 22.433 19.000 0.039 0.000 1.308 104 A HN 0.603 8.952 8.150 0.331 0.000 0.475 105 T N 1.531 116.104 114.554 0.031 0.000 2.949 105 T HA 0.406 4.773 4.350 0.028 0.000 0.300 105 T C -1.481 173.178 174.700 -0.069 0.000 0.988 105 T CA -0.012 62.097 62.100 0.014 0.000 0.993 105 T CB 1.310 70.226 68.868 0.079 0.000 0.984 105 T HN 0.300 8.535 8.240 -0.009 0.000 0.442 106 I N 5.808 126.325 120.570 -0.088 0.000 2.892 106 I HA 0.309 4.360 4.170 -0.199 0.000 0.306 106 I C -2.804 173.200 176.117 -0.189 0.000 1.078 106 I CA -1.416 59.785 61.300 -0.165 0.000 1.032 106 I CB 4.067 41.952 38.000 -0.191 0.000 1.229 106 I HN 0.729 8.910 8.210 -0.049 0.000 0.435 107 L N 1.972 123.028 121.223 -0.278 0.000 2.346 107 L HA 0.536 4.549 4.340 -0.545 0.000 0.274 107 L C -2.105 174.635 176.870 -0.216 0.000 1.007 107 L CA -1.852 52.730 54.840 -0.430 0.000 0.818 107 L CB 4.031 45.699 42.059 -0.652 0.000 1.284 107 L HN 0.810 8.765 8.230 -0.263 0.117 0.424 108 V N 4.080 123.902 119.914 -0.154 0.000 2.513 108 V HA 0.293 4.386 4.120 -0.044 0.000 0.299 108 V C -1.600 174.499 176.094 0.008 0.000 1.035 108 V CA -1.553 60.716 62.300 -0.051 0.000 0.889 108 V CB 2.149 33.940 31.823 -0.054 0.000 0.988 108 V HN -0.048 8.000 8.190 -0.237 0.000 0.440 109 E N 6.296 126.477 120.200 -0.032 0.000 2.366 109 E HA 0.164 4.269 4.350 -0.408 0.000 0.266 109 E C -2.011 174.415 176.600 -0.291 0.000 1.051 109 E CA -2.771 53.496 56.400 -0.221 0.000 0.884 109 E CB -0.563 29.047 29.700 -0.150 0.000 1.006 109 E HN 0.293 8.642 8.360 -0.017 0.000 0.417 110 P HA -0.256 4.196 4.420 -0.266 -0.192 0.269 110 P C -1.262 175.914 177.300 -0.207 0.000 1.211 110 P CA 0.318 63.215 63.100 -0.338 0.000 0.781 110 P CB 0.589 32.032 31.700 -0.428 0.000 0.877 111 N N -2.318 116.296 118.700 -0.144 0.000 2.408 111 N HA -0.437 4.255 4.740 -0.079 0.000 0.293 111 N C -1.636 173.826 175.510 -0.080 0.000 1.433 111 N CA 1.478 54.469 53.050 -0.098 0.000 0.637 111 N CB -0.880 37.550 38.487 -0.096 0.000 0.941 111 N HN 0.013 8.429 8.380 -0.138 -0.118 0.499 112 V N 1.071 120.948 119.914 -0.060 0.000 2.624 112 V HA 0.236 4.332 4.120 -0.041 0.000 0.294 112 V C -0.500 175.575 176.094 -0.033 0.000 1.077 112 V CA -0.659 61.615 62.300 -0.044 0.000 0.905 112 V CB 2.598 34.396 31.823 -0.042 0.000 1.025 112 V HN -0.220 7.936 8.190 -0.057 0.000 0.440 113 T N 9.049 123.587 114.554 -0.027 0.000 3.843 113 T HA 0.082 4.419 4.350 -0.022 0.000 0.227 113 T C -0.912 173.777 174.700 -0.019 0.000 1.043 113 T CA 0.026 62.113 62.100 -0.022 0.000 1.012 113 T CB -0.765 68.091 68.868 -0.020 0.000 1.279 113 T HN 0.548 8.772 8.240 -0.027 0.000 0.730 114 S N 0.291 115.980 115.700 -0.019 0.000 3.394 114 S HA -0.498 4.198 4.470 -0.016 -0.235 0.490 114 S C -0.776 173.817 174.600 -0.013 0.000 0.702 114 S CA 1.164 59.355 58.200 -0.016 0.000 1.358 114 S CB -0.761 62.429 63.200 -0.017 0.000 1.128 114 S HN -0.257 7.956 8.310 -0.021 0.084 0.775 115 E N 4.473 124.668 120.200 -0.007 0.000 2.359 115 E HA 0.359 4.702 4.350 -0.012 0.000 0.266 115 E C -1.343 175.257 176.600 -0.000 0.000 0.920 115 E CA -1.673 54.723 56.400 -0.006 0.000 0.788 115 E CB 4.360 34.057 29.700 -0.004 0.000 1.279 115 E HN 0.320 8.678 8.360 -0.004 0.000 0.438 116 T N 1.894 116.439 114.554 -0.015 0.000 2.892 116 T HA 0.688 5.234 4.350 0.003 -0.194 0.311 116 T C -0.334 174.320 174.700 -0.076 0.000 1.033 116 T CA -0.830 61.257 62.100 -0.022 0.000 0.991 116 T CB 0.487 69.343 68.868 -0.019 0.000 0.981 116 T HN 0.225 8.452 8.240 -0.023 0.000 0.457 117 R N 5.641 126.063 120.500 -0.130 0.000 2.758 117 R HA 0.333 4.518 4.340 -0.259 0.000 0.265 117 R C -1.301 174.669 176.300 -0.550 0.000 1.016 117 R CA -2.255 53.633 56.100 -0.354 0.000 1.040 117 R CB 3.202 33.224 30.300 -0.465 0.000 1.152 117 R HN 0.148 8.387 8.270 -0.051 0.000 0.503 118 S N 1.826 117.159 115.700 -0.611 0.000 2.438 118 S HA 0.497 4.905 4.470 -0.322 -0.131 0.293 118 S C -1.031 173.194 174.600 -0.625 0.000 1.141 118 S CA -0.113 57.812 58.200 -0.460 0.000 1.080 118 S CB 1.122 64.179 63.200 -0.238 0.000 0.978 118 S HN 0.140 8.134 8.310 -0.526 0.000 0.479 119 Y N 3.938 124.208 120.300 -0.050 0.000 2.605 119 Y HA 0.209 4.729 4.550 -0.052 0.000 0.343 119 Y C -1.022 174.828 175.900 -0.083 0.000 1.036 119 Y CA -1.757 56.303 58.100 -0.067 0.000 1.065 119 Y CB 3.760 42.168 38.460 -0.088 0.000 1.288 119 Y HN 1.018 9.123 8.280 -0.124 0.101 0.481 120 T N 3.999 118.614 114.554 0.103 0.000 2.727 120 T HA 0.124 4.600 4.350 0.012 -0.118 0.298 120 T C -0.671 173.993 174.700 -0.060 0.000 0.942 120 T CA 0.598 62.712 62.100 0.024 0.000 0.997 120 T CB -0.460 68.441 68.868 0.056 0.000 0.917 120 T HN 0.240 8.567 8.240 0.145 0.000 0.487 121 L N 8.643 129.812 121.223 -0.091 0.000 2.259 121 L HA 0.166 4.263 4.340 -0.406 0.000 0.288 121 L C -0.463 176.375 176.870 -0.054 0.000 1.051 121 L CA -0.612 54.090 54.840 -0.230 0.000 0.824 121 L CB -0.487 41.447 42.059 -0.208 0.000 1.206 121 L HN 0.672 8.785 8.230 -0.057 0.082 0.429 122 F N 2.339 122.337 119.950 0.081 0.000 3.093 122 F HA -0.438 4.172 4.527 0.138 0.000 0.287 122 F C 0.478 176.339 175.800 0.101 0.000 0.882 122 F CA 0.479 58.554 58.000 0.124 0.000 1.063 122 F CB -2.615 36.499 39.000 0.190 0.000 1.097 122 F HN 0.790 8.797 8.300 -0.488 0.000 0.604 123 G N -4.103 104.805 108.800 0.179 0.000 2.284 123 G HA2 -0.398 3.635 3.960 0.121 0.000 0.230 123 G HA3 -0.398 3.654 3.960 0.153 0.000 0.230 123 G C -0.131 174.825 174.900 0.095 0.000 1.021 123 G CA -0.120 45.063 45.100 0.138 0.000 0.619 123 G HN 0.124 8.459 8.290 0.110 0.021 0.510 124 T N 5.165 119.776 114.554 0.095 0.000 2.749 124 T HA -0.116 4.256 4.350 0.036 0.000 0.295 124 T C -0.980 173.721 174.700 0.002 0.000 0.936 124 T CA -0.068 62.056 62.100 0.041 0.000 1.060 124 T CB 0.378 69.263 68.868 0.028 0.000 0.904 124 T HN -0.372 7.787 8.240 0.149 0.170 0.500 125 Q N 7.876 127.672 119.800 -0.006 0.000 2.289 125 Q HA -0.286 4.172 4.340 -0.012 -0.125 0.273 125 Q C -0.885 175.080 176.000 -0.057 0.000 1.029 125 Q CA 1.205 56.995 55.803 -0.022 0.000 0.896 125 Q CB 0.312 29.040 28.738 -0.017 0.000 1.182 125 Q HN 0.579 8.850 8.270 0.003 0.000 0.385 126 E N 6.137 126.291 120.200 -0.075 0.000 2.449 126 E HA 0.318 4.605 4.350 -0.106 0.000 0.278 126 E C -2.403 174.138 176.600 -0.097 0.000 0.992 126 E CA -1.484 54.847 56.400 -0.116 0.000 0.807 126 E CB 4.237 33.808 29.700 -0.215 0.000 1.350 126 E HN 0.970 9.184 8.360 -0.053 0.115 0.462 127 Q N -0.119 119.628 119.800 -0.088 0.000 2.307 127 Q HA 0.449 4.869 4.340 -0.109 -0.145 0.262 127 Q C -0.633 175.394 176.000 0.045 0.000 0.961 127 Q CA -0.372 55.396 55.803 -0.059 0.000 0.882 127 Q CB 1.536 30.239 28.738 -0.058 0.000 1.264 127 Q HN 0.308 8.519 8.270 -0.099 0.000 0.446 128 I N 4.902 125.535 120.570 0.104 0.000 2.750 128 I HA 0.259 4.638 4.170 0.347 0.000 0.308 128 I C -1.716 174.485 176.117 0.140 0.000 1.016 128 I CA -1.441 60.004 61.300 0.242 0.000 1.098 128 I CB 3.738 41.950 38.000 0.354 0.000 1.279 128 I HN 0.853 9.076 8.210 0.022 0.000 0.454 129 T N 3.680 118.298 114.554 0.107 0.000 2.807 129 T HA 0.761 5.322 4.350 0.045 -0.183 0.279 129 T C -0.598 174.116 174.700 0.024 0.000 0.993 129 T CA -1.100 61.027 62.100 0.046 0.000 0.970 129 T CB 1.149 70.025 68.868 0.013 0.000 0.950 129 T HN -0.048 8.262 8.240 0.116 0.000 0.441 130 I N -1.635 118.950 120.570 0.024 0.000 3.239 130 I HA 0.638 4.799 4.170 -0.014 0.000 0.314 130 I C -2.787 173.325 176.117 -0.010 0.000 1.126 130 I CA -2.388 58.914 61.300 0.004 0.000 0.973 130 I CB 3.612 41.625 38.000 0.021 0.000 1.252 130 I HN 0.709 8.937 8.210 0.029 0.000 0.463 131 A N -0.084 122.724 122.820 -0.020 0.000 2.566 131 A HA 0.373 4.678 4.320 -0.024 0.000 0.290 131 A C -2.048 175.517 177.584 -0.031 0.000 1.071 131 A CA -0.061 51.961 52.037 -0.025 0.000 0.658 131 A CB 2.681 21.667 19.000 -0.025 0.000 1.285 131 A HN -0.117 8.019 8.150 -0.023 0.000 0.427 132 N N -2.954 115.725 118.700 -0.036 0.000 2.710 132 N HA 0.076 4.797 4.740 -0.031 0.000 0.257 132 N C -1.585 173.900 175.510 -0.041 0.000 1.140 132 N CA 0.416 53.440 53.050 -0.043 0.000 0.953 132 N CB 3.523 41.966 38.487 -0.074 0.000 1.664 132 N HN 0.084 8.444 8.380 -0.033 0.000 0.497 133 A N 4.172 126.972 122.820 -0.033 0.000 2.259 133 A HA 0.305 4.607 4.320 -0.030 0.000 0.213 133 A C 0.137 177.701 177.584 -0.034 0.000 1.209 133 A CA 0.453 52.473 52.037 -0.028 0.000 0.910 133 A CB 0.669 19.661 19.000 -0.013 0.000 0.946 133 A HN 0.580 8.714 8.150 -0.027 0.000 0.497 134 S N -1.277 114.397 115.700 -0.044 0.000 2.661 134 S HA -0.096 4.353 4.470 -0.035 0.000 0.265 134 S C 0.454 175.006 174.600 -0.082 0.000 1.225 134 S CA -0.270 57.900 58.200 -0.051 0.000 0.986 134 S CB 1.439 64.611 63.200 -0.046 0.000 1.008 134 S HN -0.559 7.940 8.310 -0.044 -0.215 0.565 135 Q N -1.710 118.040 119.800 -0.083 0.000 2.423 135 Q HA 0.122 4.593 4.340 -0.105 -0.194 0.231 135 Q C 0.129 176.042 176.000 -0.146 0.000 0.894 135 Q CA 1.707 57.450 55.803 -0.100 0.000 0.938 135 Q CB 0.621 29.319 28.738 -0.066 0.000 1.079 135 Q HN 0.453 8.684 8.270 -0.065 0.000 0.552 136 T N -0.044 114.427 114.554 -0.137 0.000 3.516 136 T HA 0.135 4.327 4.350 -0.262 0.000 0.300 136 T C -1.803 172.792 174.700 -0.175 0.000 0.995 136 T CA -0.341 61.655 62.100 -0.173 0.000 0.982 136 T CB -0.012 68.809 68.868 -0.078 0.000 1.199 136 T HN -0.417 7.765 8.240 -0.097 0.000 0.481 137 Q N 1.005 120.688 119.800 -0.194 0.000 2.340 137 Q HA 0.299 4.663 4.340 0.040 0.000 0.268 137 Q C -1.457 174.456 176.000 -0.145 0.000 1.031 137 Q CA -1.358 54.401 55.803 -0.073 0.000 0.804 137 Q CB 3.264 32.017 28.738 0.024 0.000 1.286 137 Q HN -0.288 7.860 8.270 -0.204 0.000 0.448 138 W N 2.442 123.741 121.300 -0.002 0.000 2.215 138 W HA 0.044 4.746 4.660 -0.114 -0.110 0.342 138 W C -0.192 176.292 176.519 -0.057 0.000 1.237 138 W CA -0.875 56.416 57.345 -0.089 0.000 1.283 138 W CB 1.429 30.776 29.460 -0.188 0.000 1.131 138 W HN 0.119 8.585 8.180 0.475 0.000 0.606 139 K N 0.961 121.408 120.400 0.078 0.000 2.621 139 K HA 0.408 4.964 4.320 0.187 -0.124 0.233 139 K C -0.811 175.781 176.600 -0.014 0.000 0.972 139 K CA -0.977 55.355 56.287 0.076 0.000 0.988 139 K CB 1.949 34.471 32.500 0.038 0.000 1.187 139 K HN -0.035 8.233 8.250 0.030 0.000 0.471 140 F N 5.806 125.788 119.950 0.054 0.000 2.495 140 F HA 0.017 4.624 4.527 -0.085 -0.131 0.365 140 F C 0.014 175.802 175.800 -0.020 0.000 1.090 140 F CA 0.961 58.934 58.000 -0.045 0.000 1.235 140 F CB 1.047 39.968 39.000 -0.132 0.000 1.119 140 F HN 0.284 8.890 8.300 0.509 0.000 0.562 141 I N -2.205 118.416 120.570 0.086 0.000 2.447 141 I HA 0.404 4.622 4.170 0.080 0.000 0.287 141 I C -1.698 174.442 176.117 0.038 0.000 1.023 141 I CA -1.385 59.943 61.300 0.046 0.000 1.083 141 I CB 1.984 39.970 38.000 -0.023 0.000 1.245 141 I HN 0.857 9.078 8.210 0.019 0.000 0.434 142 D N 6.919 127.359 120.400 0.066 0.000 2.233 142 D HA 0.571 5.388 4.640 0.055 -0.144 0.240 142 D C -0.497 175.830 176.300 0.044 0.000 1.074 142 D CA -0.199 53.837 54.000 0.061 0.000 0.838 142 D CB 2.422 43.257 40.800 0.058 0.000 1.124 142 D HN 0.468 8.804 8.370 0.093 0.090 0.475 143 V N -1.411 118.534 119.914 0.052 0.000 2.834 143 V HA 1.032 5.360 4.120 -0.042 -0.234 0.313 143 V C -1.097 175.102 176.094 0.175 0.000 1.060 143 V CA -2.772 59.554 62.300 0.044 0.000 0.989 143 V CB 2.207 34.060 31.823 0.050 0.000 1.041 143 V HN -0.085 8.150 8.190 0.076 0.000 0.459 144 V N 1.076 121.109 119.914 0.199 0.000 2.969 144 V HA 0.503 5.019 4.120 0.316 -0.206 0.304 144 V C -1.520 174.742 176.094 0.280 0.000 1.192 144 V CA -0.559 61.894 62.300 0.255 0.000 0.962 144 V CB 4.467 36.399 31.823 0.182 0.000 1.045 144 V HN -0.052 8.215 8.190 0.128 0.000 0.428 145 K N 2.753 123.352 120.400 0.332 0.000 2.444 145 K HA 0.499 4.929 4.320 0.184 0.000 0.252 145 K C -0.550 176.233 176.600 0.305 0.000 0.993 145 K CA -1.050 55.376 56.287 0.232 0.000 0.847 145 K CB 2.950 35.459 32.500 0.014 0.000 1.340 145 K HN -0.258 8.141 8.250 0.422 0.104 0.446 146 T N -5.343 109.319 114.554 0.179 0.000 3.034 146 T HA -0.012 4.514 4.350 0.295 0.000 0.248 146 T C -0.849 174.029 174.700 0.298 0.000 1.040 146 T CA 1.392 63.631 62.100 0.232 0.000 1.107 146 T CB 0.732 69.675 68.868 0.125 0.000 0.932 146 T HN 0.326 8.609 8.240 0.071 0.000 0.474 147 T N -0.199 114.336 114.554 -0.032 0.000 2.812 147 T HA 0.221 4.715 4.350 0.240 0.000 0.294 147 T C -1.091 173.067 174.700 -0.904 0.000 1.159 147 T CA -1.829 60.162 62.100 -0.181 0.000 1.008 147 T CB 2.784 71.627 68.868 -0.043 0.000 1.289 147 T HN -0.659 7.497 8.240 -0.141 0.000 0.514 148 Q N 1.900 121.307 119.800 -0.654 0.000 2.244 148 Q HA -0.149 3.515 4.340 -1.126 0.000 0.278 148 Q C -0.238 175.520 176.000 -0.403 0.000 1.093 148 Q CA 1.640 57.075 55.803 -0.613 0.000 0.916 148 Q CB -0.535 28.131 28.738 -0.121 0.000 1.159 148 Q HN 0.458 8.616 8.270 -0.186 0.000 0.384 149 N N -1.840 116.595 118.700 -0.442 0.000 2.714 149 N HA -0.375 4.202 4.740 -0.271 0.000 0.250 149 N C -0.536 174.846 175.510 -0.214 0.000 1.117 149 N CA 0.872 53.763 53.050 -0.266 0.000 0.719 149 N CB -1.847 36.542 38.487 -0.162 0.000 1.081 149 N HN 0.330 8.341 8.380 -0.615 0.000 0.557 150 G N -0.365 108.281 108.800 -0.258 0.000 3.348 150 G HA2 0.090 3.988 3.960 -0.104 0.000 0.180 150 G HA3 0.090 3.964 3.960 -0.144 0.000 0.180 150 G C -0.375 174.483 174.900 -0.070 0.000 1.915 150 G CA 0.434 45.449 45.100 -0.143 0.000 0.937 150 G HN -0.350 7.672 8.290 -0.403 0.026 0.564 151 S N 0.848 116.537 115.700 -0.018 0.000 2.634 151 S HA -0.102 4.408 4.470 0.067 0.000 0.254 151 S C -1.630 173.075 174.600 0.174 0.000 1.299 151 S CA 0.943 59.184 58.200 0.068 0.000 0.974 151 S CB 1.013 64.261 63.200 0.079 0.000 1.001 151 S HN 0.193 8.483 8.310 -0.033 0.000 0.584 152 Y N -0.727 119.586 120.300 0.021 0.000 2.326 152 Y HA -0.029 4.552 4.550 0.052 0.000 0.320 152 Y C -1.327 174.612 175.900 0.065 0.000 1.183 152 Y CA 0.016 58.138 58.100 0.038 0.000 1.472 152 Y CB 0.911 39.378 38.460 0.012 0.000 1.213 152 Y HN -0.017 8.375 8.280 0.187 0.000 0.449 153 S N 6.662 122.353 115.700 -0.015 0.000 2.429 153 S HA 0.285 4.719 4.470 -0.061 0.000 0.302 153 S C -0.989 173.546 174.600 -0.108 0.000 1.115 153 S CA -0.415 57.785 58.200 0.000 0.000 1.095 153 S CB 1.543 64.896 63.200 0.255 0.000 0.987 153 S HN -0.112 8.257 8.310 0.098 0.000 0.474 154 Q N 5.652 125.270 119.800 -0.304 0.000 2.421 154 Q HA 0.304 4.659 4.340 -0.212 -0.142 0.242 154 Q C -0.873 174.928 176.000 -0.332 0.000 1.024 154 Q CA 0.026 55.648 55.803 -0.300 0.000 0.891 154 Q CB 0.440 28.965 28.738 -0.355 0.000 1.222 154 Q HN 0.592 8.650 8.270 -0.353 0.000 0.483 155 Y N 3.813 124.104 120.300 -0.014 0.000 2.790 155 Y HA 0.189 4.764 4.550 0.042 0.000 0.323 155 Y C -0.908 175.046 175.900 0.091 0.000 1.230 155 Y CA -1.056 57.075 58.100 0.051 0.000 1.121 155 Y CB 3.944 42.458 38.460 0.090 0.000 1.328 155 Y HN 0.870 9.151 8.280 0.146 0.086 0.514 156 G N -2.107 106.911 108.800 0.363 0.000 2.520 156 G HA2 -0.226 4.088 3.960 0.370 0.000 0.264 156 G HA3 -0.226 3.889 3.960 0.257 0.000 0.264 156 G C -2.348 172.699 174.900 0.245 0.000 1.140 156 G CA -0.779 44.504 45.100 0.305 0.000 1.012 156 G HN 0.231 8.794 8.290 0.456 0.000 0.511 157 P HA 0.140 4.796 4.420 0.174 -0.133 0.276 157 P C -2.267 175.167 177.300 0.224 0.000 1.243 157 P CA -0.673 62.541 63.100 0.189 0.000 0.768 157 P CB 0.608 32.397 31.700 0.148 0.000 0.856 158 L N 4.370 125.754 121.223 0.268 0.000 2.541 158 L HA 0.573 5.302 4.340 0.244 -0.242 0.266 158 L C -2.340 174.750 176.870 0.368 0.000 0.966 158 L CA -0.259 54.760 54.840 0.297 0.000 0.871 158 L CB 3.332 45.576 42.059 0.309 0.000 1.232 158 L HN -0.378 8.019 8.230 0.278 0.000 0.408 159 Q N 6.639 126.605 119.800 0.277 0.000 2.274 159 Q HA 0.604 5.386 4.340 0.329 -0.245 0.256 159 Q C -1.034 175.140 176.000 0.291 0.000 0.927 159 Q CA -0.973 54.997 55.803 0.278 0.000 0.939 159 Q CB 1.946 30.792 28.738 0.179 0.000 1.201 159 Q HN -0.052 8.351 8.270 0.222 0.000 0.426 160 S N 3.656 119.591 115.700 0.392 0.000 2.519 160 S HA 0.435 5.044 4.470 0.231 0.000 0.309 160 S C 0.073 174.883 174.600 0.350 0.000 1.100 160 S CA -1.710 56.696 58.200 0.343 0.000 1.059 160 S CB 1.674 65.133 63.200 0.432 0.000 1.008 160 S HN -0.121 8.472 8.310 0.473 0.000 0.478 161 T N 8.033 122.723 114.554 0.227 0.000 2.925 161 T HA 0.405 4.898 4.350 0.238 0.000 0.245 161 T C -1.100 173.719 174.700 0.199 0.000 1.025 161 T CA 2.039 64.260 62.100 0.202 0.000 1.149 161 T CB -1.667 67.272 68.868 0.117 0.000 0.866 161 T HN 0.001 8.343 8.240 0.169 0.000 0.437 162 P HA 0.030 4.499 4.420 0.082 0.000 0.245 162 P C -1.367 175.979 177.300 0.076 0.000 1.212 162 P CA 0.124 63.272 63.100 0.080 0.000 0.774 162 P CB -0.102 31.607 31.700 0.016 0.000 0.999 163 K N -5.832 114.633 120.400 0.108 0.000 6.451 163 K HA -0.332 3.958 4.320 -0.049 0.000 0.695 163 K C -2.130 174.477 176.600 0.011 0.000 1.739 163 K CA 0.666 56.949 56.287 -0.006 0.000 1.661 163 K CB -1.654 30.792 32.500 -0.089 0.000 1.886 163 K HN -0.089 8.185 8.250 0.180 0.084 0.334 164 L N 0.653 121.915 121.223 0.064 0.000 2.781 164 L HA 0.169 4.543 4.340 0.058 0.000 0.256 164 L C -2.969 173.896 176.870 -0.008 0.000 0.930 164 L CA -0.147 54.712 54.840 0.031 0.000 0.967 164 L CB 4.015 46.057 42.059 -0.029 0.000 1.551 164 L HN -0.557 7.759 8.230 0.143 0.000 0.445 165 Y N 2.809 122.998 120.300 -0.186 0.000 2.545 165 Y HA 0.344 4.580 4.550 -0.524 0.000 0.348 165 Y C -3.002 172.803 175.900 -0.158 0.000 1.002 165 Y CA -1.696 56.195 58.100 -0.348 0.000 1.039 165 Y CB 4.638 42.843 38.460 -0.425 0.000 1.271 165 Y HN 0.176 8.523 8.280 0.111 0.000 0.467 166 A N 2.730 125.058 122.820 -0.820 0.000 2.517 166 A HA 0.517 4.985 4.320 -0.187 -0.260 0.297 166 A C -2.740 174.698 177.584 -0.243 0.000 1.050 166 A CA -1.071 50.721 52.037 -0.409 0.000 0.694 166 A CB 3.251 21.994 19.000 -0.428 0.000 1.277 166 A HN 0.081 7.420 8.150 -1.352 0.000 0.400 167 V N 1.306 121.327 119.914 0.178 0.000 3.114 167 V HA 0.576 4.959 4.120 0.439 0.000 0.308 167 V C -1.902 174.298 176.094 0.176 0.000 1.168 167 V CA -1.377 61.078 62.300 0.258 0.000 1.015 167 V CB 4.959 36.797 31.823 0.025 0.000 1.050 167 V HN -0.122 8.095 8.190 0.221 0.106 0.433 168 M N 1.738 121.220 119.600 -0.197 0.000 2.732 168 M HA 0.375 4.690 4.480 -0.276 0.000 0.272 168 M C -2.454 173.677 176.300 -0.281 0.000 1.203 168 M CA -0.144 54.863 55.300 -0.488 0.000 0.841 168 M CB 4.462 36.179 32.600 -1.472 0.000 1.685 168 M HN 0.291 8.537 8.290 -0.074 0.000 0.492 169 K N 1.111 121.387 120.400 -0.207 0.000 2.578 169 K HA 0.342 4.576 4.320 -0.145 0.000 0.250 169 K C -2.251 174.314 176.600 -0.057 0.000 0.955 169 K CA -0.309 55.906 56.287 -0.119 0.000 0.825 169 K CB 1.695 34.172 32.500 -0.039 0.000 1.151 169 K HN 0.582 8.693 8.250 -0.233 0.000 0.432 170 H N 4.406 123.374 119.070 -0.170 0.000 2.930 170 H HA 0.417 4.889 4.556 -0.139 0.000 0.371 170 H C -0.817 174.407 175.328 -0.174 0.000 1.169 170 H CA -0.992 54.986 56.048 -0.117 0.000 1.157 170 H CB 3.869 33.632 29.762 0.001 0.000 1.789 170 H HN -0.080 8.151 8.280 -0.081 0.000 0.547 171 N N 7.052 125.383 118.700 -0.616 0.000 2.708 171 N HA -0.346 4.151 4.740 -0.406 0.000 0.251 171 N C -0.534 174.684 175.510 -0.485 0.000 1.123 171 N CA 0.882 53.587 53.050 -0.574 0.000 0.739 171 N CB -0.416 37.655 38.487 -0.694 0.000 1.113 171 N HN 0.987 9.187 8.380 -0.300 0.000 0.561 172 G N -6.585 101.768 108.800 -0.746 0.000 2.205 172 G HA2 -0.429 1.961 3.960 -2.616 0.000 0.261 172 G HA3 -0.429 3.108 3.960 -0.704 0.000 0.261 172 G C -1.066 173.412 174.900 -0.704 0.000 0.980 172 G CA 0.285 44.702 45.100 -1.137 0.000 0.632 172 G HN 0.354 8.167 8.290 -0.721 0.045 0.533 173 K N 0.836 120.922 120.400 -0.522 0.000 2.293 173 K HA 0.435 4.811 4.320 -0.263 -0.214 0.267 173 K C -0.268 176.072 176.600 -0.432 0.000 1.010 173 K CA -1.745 54.309 56.287 -0.388 0.000 0.875 173 K CB 1.165 33.459 32.500 -0.343 0.000 1.106 173 K HN -0.184 7.548 8.250 -0.535 0.197 0.450 174 I N 5.608 126.045 120.570 -0.223 0.000 2.671 174 I HA -0.260 3.932 4.170 -0.156 -0.116 0.285 174 I C -0.515 175.560 176.117 -0.070 0.000 1.148 174 I CA 1.008 62.230 61.300 -0.130 0.000 1.386 174 I CB -0.514 37.450 38.000 -0.060 0.000 1.406 174 I HN 0.233 8.360 8.210 -0.139 0.000 0.540 175 Y N 9.445 129.732 120.300 -0.022 0.000 2.425 175 Y HA 0.486 5.344 4.550 0.173 -0.205 0.347 175 Y C -0.408 175.579 175.900 0.145 0.000 0.976 175 Y CA -0.572 57.551 58.100 0.039 0.000 1.190 175 Y CB 0.349 38.739 38.460 -0.117 0.000 1.136 175 Y HN 0.365 8.515 8.280 -0.061 0.094 0.517 176 T N 3.238 118.049 114.554 0.427 0.000 2.900 176 T HA 0.382 5.069 4.350 0.563 0.000 0.295 176 T C -1.829 173.059 174.700 0.314 0.000 1.044 176 T CA -2.243 60.098 62.100 0.402 0.000 0.995 176 T CB 2.660 71.678 68.868 0.251 0.000 1.072 176 T HN 0.061 8.560 8.240 0.432 0.000 0.473 177 Y N 4.601 124.998 120.300 0.162 0.000 2.377 177 Y HA 0.030 4.654 4.550 0.123 0.000 0.330 177 Y C -0.494 175.488 175.900 0.137 0.000 1.108 177 Y CA 1.468 59.619 58.100 0.085 0.000 1.308 177 Y CB 0.138 38.552 38.460 -0.077 0.000 1.216 177 Y HN -0.257 8.299 8.280 0.459 0.000 0.518 178 N N 2.296 121.149 118.700 0.254 0.000 2.890 178 N HA 0.181 5.077 4.740 0.260 0.000 0.317 178 N C -0.469 175.159 175.510 0.197 0.000 1.355 178 N CA -0.778 52.411 53.050 0.232 0.000 0.803 178 N CB 3.712 42.324 38.487 0.209 0.000 1.465 178 N HN -0.013 8.344 8.380 0.193 0.139 0.591 179 G N -0.843 108.062 108.800 0.174 0.000 2.692 179 G HA2 -0.470 3.569 3.960 0.131 0.000 0.248 179 G HA3 -0.470 3.567 3.960 0.128 0.000 0.248 179 G C -1.344 173.647 174.900 0.152 0.000 1.340 179 G CA -0.085 45.102 45.100 0.144 0.000 0.896 179 G HN -0.052 8.345 8.290 0.179 0.000 0.570 180 E N 0.685 120.961 120.200 0.126 0.000 2.369 180 E HA -0.010 4.519 4.350 0.143 -0.093 0.255 180 E C 1.488 178.160 176.600 0.119 0.000 1.172 180 E CA -0.719 55.755 56.400 0.123 0.000 0.932 180 E CB 1.336 31.093 29.700 0.096 0.000 1.040 180 E HN -0.136 8.407 8.360 0.109 -0.118 0.454 181 T N 2.654 117.276 114.554 0.114 0.000 2.614 181 T HA -0.131 4.268 4.350 0.082 0.000 0.263 181 T C 0.055 174.795 174.700 0.066 0.000 1.055 181 T CA 5.453 67.606 62.100 0.087 0.000 1.162 181 T CB -1.937 66.982 68.868 0.085 0.000 0.863 181 T HN -0.003 8.311 8.240 0.123 0.000 0.414 182 P HA -0.103 4.434 4.420 0.036 -0.095 0.223 182 P C -1.081 176.250 177.300 0.052 0.000 1.144 182 P CA 1.801 64.929 63.100 0.047 0.000 0.783 182 P CB -0.269 31.456 31.700 0.043 0.000 0.771 183 N N -5.705 113.035 118.700 0.066 0.000 2.636 183 N HA 0.101 4.879 4.740 0.062 0.000 0.287 183 N C -1.242 174.323 175.510 0.091 0.000 1.817 183 N CA -1.469 51.623 53.050 0.069 0.000 0.842 183 N CB 0.414 38.937 38.487 0.059 0.000 1.353 183 N HN -0.615 7.624 8.380 0.075 0.186 0.500 184 V N -1.900 118.083 119.914 0.114 0.000 3.287 184 V HA 0.097 4.567 4.120 0.162 -0.253 0.306 184 V C 0.147 176.323 176.094 0.136 0.000 1.103 184 V CA -0.323 62.076 62.300 0.164 0.000 1.159 184 V CB 0.364 32.347 31.823 0.268 0.000 1.036 184 V HN -0.544 7.708 8.190 0.104 0.000 0.487 185 T N 0.713 115.347 114.554 0.135 0.000 3.176 185 T HA 0.258 4.641 4.350 0.055 0.000 0.337 185 T C -0.824 173.904 174.700 0.048 0.000 0.957 185 T CA -1.498 60.649 62.100 0.079 0.000 1.092 185 T CB 1.028 69.948 68.868 0.086 0.000 1.018 185 T HN 0.491 8.733 8.240 0.175 0.103 0.473 186 T N 2.863 117.372 114.554 -0.076 0.000 2.771 186 T HA -0.124 4.322 4.350 -0.149 -0.185 0.277 186 T C -0.113 174.665 174.700 0.131 0.000 0.919 186 T CA 0.661 62.685 62.100 -0.127 0.000 1.163 186 T CB -0.171 68.475 68.868 -0.370 0.000 0.876 186 T HN 0.013 8.192 8.240 -0.101 0.000 0.545 187 K N 5.781 126.308 120.400 0.213 0.000 2.419 187 K HA 0.304 4.798 4.320 0.290 0.000 0.246 187 K C -1.571 175.246 176.600 0.362 0.000 1.037 187 K CA -1.038 55.397 56.287 0.247 0.000 0.982 187 K CB 2.850 35.394 32.500 0.072 0.000 1.283 187 K HN 0.173 8.546 8.250 0.204 0.000 0.500 188 Y N -5.321 114.934 120.300 -0.074 0.000 2.581 188 Y HA 0.808 5.520 4.550 -0.111 -0.228 0.345 188 Y C -1.544 174.165 175.900 -0.317 0.000 1.036 188 Y CA -2.750 55.216 58.100 -0.223 0.000 1.042 188 Y CB 2.903 41.043 38.460 -0.534 0.000 1.289 188 Y HN -0.142 8.070 8.280 -0.113 0.000 0.471 189 Y N 1.173 121.312 120.300 -0.269 0.000 2.349 189 Y HA 0.188 4.515 4.550 -0.372 0.000 0.324 189 Y C -0.554 175.225 175.900 -0.202 0.000 1.005 189 Y CA -1.784 56.157 58.100 -0.265 0.000 1.240 189 Y CB 1.846 40.215 38.460 -0.152 0.000 1.117 189 Y HN -0.252 8.148 8.280 0.073 -0.076 0.463 190 S N 5.008 120.646 115.700 -0.104 0.000 2.546 190 S HA -0.119 4.309 4.470 -0.071 0.000 0.290 190 S C -0.212 174.362 174.600 -0.044 0.000 1.290 190 S CA 1.031 59.192 58.200 -0.066 0.000 1.069 190 S CB -0.233 62.931 63.200 -0.060 0.000 0.846 190 S HN 0.427 8.591 8.310 -0.242 0.000 0.495 191 T N 6.023 120.532 114.554 -0.075 0.000 2.831 191 T HA 0.360 4.717 4.350 0.011 0.000 0.287 191 T C -0.616 174.103 174.700 0.033 0.000 1.070 191 T CA -1.573 60.517 62.100 -0.017 0.000 1.010 191 T CB 2.224 71.083 68.868 -0.014 0.000 1.264 191 T HN -0.199 7.960 8.240 -0.135 0.000 0.532 192 T N -3.565 111.058 114.554 0.116 0.000 3.449 192 T HA 0.067 4.500 4.350 0.139 0.000 0.268 192 T C 0.316 175.113 174.700 0.160 0.000 0.996 192 T CA 0.511 62.688 62.100 0.129 0.000 1.125 192 T CB 0.430 69.328 68.868 0.050 0.000 1.172 192 T HN -0.108 8.199 8.240 0.112 0.000 0.430 193 N N 2.215 120.957 118.700 0.069 0.000 2.327 193 N HA 0.225 4.914 4.740 -0.085 0.000 0.231 193 N C 1.157 176.622 175.510 -0.075 0.000 1.130 193 N CA -0.220 52.806 53.050 -0.041 0.000 0.845 193 N CB -0.106 38.336 38.487 -0.075 0.000 1.073 193 N HN 0.115 8.527 8.380 0.053 0.000 0.496 194 Y N -0.305 119.950 120.300 -0.076 0.000 2.151 194 Y HA -0.413 4.084 4.550 -0.089 0.000 0.284 194 Y C 1.004 176.857 175.900 -0.078 0.000 1.166 194 Y CA 2.154 60.206 58.100 -0.080 0.000 1.163 194 Y CB -1.013 37.404 38.460 -0.071 0.000 0.974 194 Y HN -0.247 8.177 8.280 0.411 0.103 0.511 195 D N -1.473 118.272 120.400 -1.093 0.000 2.309 195 D HA -0.180 4.090 4.640 -0.616 0.000 0.212 195 D C 0.451 176.543 176.300 -0.347 0.000 0.968 195 D CA 2.633 56.179 54.000 -0.757 0.000 0.882 195 D CB -0.056 40.261 40.800 -0.806 0.000 0.918 195 D HN 0.166 7.537 8.370 -1.653 0.008 0.503 196 S N -1.863 113.670 115.700 -0.278 0.000 2.506 196 S HA 0.149 4.520 4.470 -0.165 0.000 0.245 196 S C -1.258 173.241 174.600 -0.169 0.000 1.088 196 S CA -0.479 57.609 58.200 -0.186 0.000 1.099 196 S CB 0.394 63.496 63.200 -0.163 0.000 0.805 196 S HN -0.388 7.546 8.310 -0.303 0.193 0.461 197 V N 1.070 120.890 119.914 -0.157 0.000 2.604 197 V HA 0.055 4.062 4.120 -0.189 0.000 0.305 197 V C -1.445 174.570 176.094 -0.132 0.000 1.043 197 V CA -1.366 60.842 62.300 -0.154 0.000 0.888 197 V CB 2.685 34.432 31.823 -0.128 0.000 0.995 197 V HN -0.587 7.428 8.190 -0.161 0.079 0.429 198 N N 4.699 123.314 118.700 -0.141 0.000 2.472 198 N HA 0.270 4.928 4.740 -0.137 0.000 0.289 198 N C -1.659 173.769 175.510 -0.138 0.000 1.156 198 N CA -0.033 52.938 53.050 -0.132 0.000 0.940 198 N CB 2.777 41.204 38.487 -0.100 0.000 1.200 198 N HN -0.164 8.116 8.380 -0.167 0.000 0.511 199 M N -1.216 118.249 119.600 -0.225 0.000 2.644 199 M HA 0.535 5.113 4.480 -0.071 -0.140 0.304 199 M C -1.670 174.494 176.300 -0.227 0.000 1.215 199 M CA -0.604 54.569 55.300 -0.212 0.000 0.871 199 M CB 5.465 37.880 32.600 -0.308 0.000 1.740 199 M HN 0.495 8.594 8.290 -0.318 0.000 0.464 200 T N 3.471 117.992 114.554 -0.054 0.000 3.008 200 T HA 0.422 4.925 4.350 -0.020 -0.165 0.328 200 T C -1.196 173.593 174.700 0.149 0.000 1.020 200 T CA -0.430 61.698 62.100 0.047 0.000 1.043 200 T CB 0.957 69.921 68.868 0.160 0.000 1.010 200 T HN 0.879 9.011 8.240 0.013 0.115 0.466 201 A N 7.040 129.955 122.820 0.159 0.000 2.440 201 A HA -0.081 4.397 4.320 0.264 0.000 0.251 201 A C -2.021 175.748 177.584 0.308 0.000 1.089 201 A CA 0.475 52.689 52.037 0.295 0.000 0.779 201 A CB 0.541 19.856 19.000 0.525 0.000 1.022 201 A HN 0.065 8.282 8.150 0.112 0.000 0.492 202 F N 1.578 121.616 119.950 0.148 0.000 2.653 202 F HA 0.119 4.702 4.527 0.092 0.000 0.304 202 F C -0.665 175.197 175.800 0.103 0.000 1.092 202 F CA 0.872 58.931 58.000 0.098 0.000 1.279 202 F CB 1.589 40.615 39.000 0.043 0.000 1.044 202 F HN 0.576 9.032 8.300 0.430 0.102 0.564 203 C N -2.407 117.050 119.300 0.261 0.000 3.251 203 C HA 0.128 4.654 4.460 0.111 0.000 0.376 203 C C -2.402 172.691 174.990 0.173 0.000 1.791 203 C CA -2.707 56.420 59.018 0.183 0.000 1.163 203 C CB 3.355 31.207 27.740 0.187 0.000 2.128 203 C HN -0.473 7.893 8.230 0.332 0.063 0.429 204 D N -0.861 119.592 120.400 0.089 0.000 2.304 204 D HA 0.150 4.848 4.640 -0.210 -0.185 0.250 204 D C -0.955 175.400 176.300 0.091 0.000 1.107 204 D CA -0.681 53.287 54.000 -0.053 0.000 0.885 204 D CB 0.250 40.991 40.800 -0.098 0.000 1.192 204 D HN 0.066 8.490 8.370 0.090 0.000 0.436 205 F N -3.764 116.206 119.950 0.032 0.000 2.675 205 F HA 0.718 5.540 4.527 0.341 -0.090 0.324 205 F C -2.799 172.978 175.800 -0.039 0.000 1.106 205 F CA -2.362 55.733 58.000 0.159 0.000 0.970 205 F CB 3.004 42.140 39.000 0.227 0.000 1.385 205 F HN 0.190 8.018 8.300 -0.788 0.000 0.489 206 Y N -4.964 115.638 120.300 0.503 0.000 2.545 206 Y HA 0.459 5.432 4.550 0.302 -0.242 0.348 206 Y C -0.496 175.621 175.900 0.361 0.000 1.002 206 Y CA -1.857 56.449 58.100 0.342 0.000 1.039 206 Y CB 4.035 42.601 38.460 0.176 0.000 1.271 206 Y HN 0.797 9.472 8.280 0.868 0.125 0.467 207 I N 0.338 121.154 120.570 0.410 0.000 2.359 207 I HA 0.271 4.729 4.170 0.280 -0.121 0.294 207 I C -1.078 175.142 176.117 0.172 0.000 0.987 207 I CA -0.585 60.873 61.300 0.263 0.000 1.225 207 I CB 1.354 39.456 38.000 0.170 0.000 1.366 207 I HN 0.236 8.670 8.210 0.374 0.000 0.466 208 I N 3.935 124.607 120.570 0.170 0.000 2.656 208 I HA 0.415 4.626 4.170 0.069 0.000 0.292 208 I C -2.704 173.534 176.117 0.201 0.000 1.144 208 I CA -3.583 57.795 61.300 0.130 0.000 1.038 208 I CB 4.015 42.065 38.000 0.083 0.000 1.244 208 I HN 0.477 8.821 8.210 0.224 0.000 0.420 209 P HA 0.333 5.009 4.420 0.428 0.000 0.271 209 P C 0.613 178.077 177.300 0.273 0.000 1.218 209 P CA -0.487 62.760 63.100 0.245 0.000 0.780 209 P CB 0.672 32.454 31.700 0.136 0.000 0.901 210 R N 1.681 122.322 120.500 0.234 0.000 2.200 210 R HA -0.378 4.173 4.340 0.350 0.000 0.234 210 R C 2.153 178.535 176.300 0.138 0.000 1.127 210 R CA 2.655 58.846 56.100 0.151 0.000 0.989 210 R CB -0.949 29.275 30.300 -0.127 0.000 0.869 210 R HN -0.118 8.312 8.270 0.268 0.000 0.459 211 E N -0.645 119.612 120.200 0.095 0.000 2.160 211 E HA -0.292 4.076 4.350 0.029 0.000 0.195 211 E C 1.177 177.815 176.600 0.063 0.000 0.991 211 E CA 2.993 59.427 56.400 0.057 0.000 0.810 211 E CB -0.750 28.979 29.700 0.048 0.000 0.742 211 E HN 0.295 8.681 8.360 0.111 0.041 0.466 212 E N -2.078 118.172 120.200 0.082 0.000 2.320 212 E HA -0.007 4.356 4.350 0.021 0.000 0.234 212 E C 0.035 176.654 176.600 0.033 0.000 1.290 212 E CA -0.671 55.751 56.400 0.037 0.000 1.545 212 E CB -1.237 28.460 29.700 -0.004 0.000 1.379 212 E HN -0.602 7.703 8.360 0.115 0.124 0.437 213 E N 0.453 120.708 120.200 0.091 0.000 2.058 213 E HA -0.424 3.994 4.350 0.114 0.000 0.194 213 E C 1.708 178.299 176.600 -0.014 0.000 0.997 213 E CA 4.217 60.674 56.400 0.095 0.000 0.801 213 E CB -0.161 29.628 29.700 0.148 0.000 0.746 213 E HN -0.546 7.773 8.360 0.098 0.099 0.450 214 S N -2.165 113.537 115.700 0.003 0.000 2.419 214 S HA -0.212 4.265 4.470 0.012 0.000 0.233 214 S C 1.710 176.302 174.600 -0.013 0.000 1.016 214 S CA 3.683 61.884 58.200 0.002 0.000 0.974 214 S CB -0.476 62.729 63.200 0.010 0.000 0.786 214 S HN 0.471 8.791 8.310 0.016 0.000 0.492 215 T N 5.840 120.369 114.554 -0.042 0.000 2.777 215 T HA -0.175 4.196 4.350 0.034 0.000 0.266 215 T C 1.925 176.540 174.700 -0.140 0.000 1.040 215 T CA 4.447 66.513 62.100 -0.057 0.000 1.141 215 T CB -0.360 68.437 68.868 -0.118 0.000 0.868 215 T HN -0.852 7.226 8.240 -0.040 0.138 0.444 216 C N 1.099 120.226 119.300 -0.289 0.000 2.413 216 C HA -0.446 3.701 4.460 -0.521 0.000 0.276 216 C C 1.373 176.119 174.990 -0.407 0.000 1.248 216 C CA 5.407 64.148 59.018 -0.462 0.000 1.742 216 C CB -0.192 27.092 27.740 -0.759 0.000 2.017 216 C HN -0.283 7.795 8.230 -0.253 0.000 0.481 217 T N 1.677 116.114 114.554 -0.196 0.000 2.652 217 T HA -0.494 3.686 4.350 -0.284 0.000 0.267 217 T C 1.993 176.643 174.700 -0.083 0.000 1.039 217 T CA 5.749 67.805 62.100 -0.074 0.000 1.153 217 T CB -0.281 68.684 68.868 0.162 0.000 0.863 217 T HN -0.480 7.701 8.240 -0.099 0.000 0.428 218 E N 1.146 121.343 120.200 -0.005 0.000 2.204 218 E HA -0.329 4.019 4.350 -0.002 0.000 0.195 218 E C 2.550 179.157 176.600 0.012 0.000 0.990 218 E CA 3.037 59.447 56.400 0.017 0.000 0.821 218 E CB -0.390 29.339 29.700 0.048 0.000 0.750 218 E HN -0.599 7.765 8.360 0.007 0.000 0.477 219 Y N -0.378 119.810 120.300 -0.187 0.000 2.163 219 Y HA -0.324 4.138 4.550 -0.147 0.000 0.288 219 Y C 2.438 178.215 175.900 -0.205 0.000 1.136 219 Y CA 3.606 61.589 58.100 -0.194 0.000 1.147 219 Y CB -0.096 38.224 38.460 -0.233 0.000 0.987 219 Y HN -0.452 7.779 8.280 0.153 0.140 0.509 220 I N -2.097 118.388 120.570 -0.141 0.000 2.252 220 I HA -0.508 3.576 4.170 -0.143 0.000 0.245 220 I C 1.859 177.919 176.117 -0.094 0.000 1.102 220 I CA 2.054 63.242 61.300 -0.186 0.000 1.385 220 I CB -1.396 36.372 38.000 -0.386 0.000 1.064 220 I HN -0.417 7.663 8.210 -0.217 0.000 0.414 221 N N -1.149 117.504 118.700 -0.078 0.000 2.007 221 N HA -0.302 4.435 4.740 -0.004 0.000 0.197 221 N C -0.182 175.310 175.510 -0.029 0.000 1.050 221 N CA 3.158 56.191 53.050 -0.028 0.000 0.856 221 N CB 0.986 39.464 38.487 -0.015 0.000 1.050 221 N HN -0.235 8.085 8.380 -0.100 0.000 0.423 222 N N -5.085 113.579 118.700 -0.059 0.000 2.577 222 N HA 0.155 4.863 4.740 -0.052 0.000 0.285 222 N C -0.196 175.230 175.510 -0.140 0.000 1.658 222 N CA -0.304 52.704 53.050 -0.071 0.000 0.865 222 N CB 0.921 39.380 38.487 -0.048 0.000 1.419 222 N HN -0.628 7.710 8.380 -0.071 0.000 0.495 223 G N -0.114 108.562 108.800 -0.207 0.000 2.524 223 G HA2 -0.223 3.439 3.960 -0.498 0.000 0.215 223 G HA3 -0.223 3.443 3.960 -0.569 -0.047 0.215 223 G C -0.527 174.154 174.900 -0.365 0.000 1.239 223 G CA 1.414 46.254 45.100 -0.432 0.000 0.798 223 G HN 0.401 8.517 8.290 -0.157 0.081 0.557 224 L N 0.000 121.073 121.223 -0.249 0.000 2.949 224 L HA 0.000 4.223 4.340 -0.194 0.000 0.249 224 L CA 0.000 54.740 54.840 -0.166 0.000 0.813 224 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 224 L HN 0.000 8.105 8.230 -0.209 0.000 0.502