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 1ykg_2_A DATA FIRST_RESID 63 DATA SEQUENCE ITIISASQTG NARRVAEALR DDLLAAKLNV KLVNAGDYKF KQIASEKLLI DATA SEQUENCE VVTSTQGEGE PPEEAVALHK FLFSKKAPKL ENTAFAVFSL GDTSYEFFCQ DATA SEQUENCE SGKDFDSKLA ELGGERLLDR VDADVEYQAA ASEWRARVVD ALKSRA 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 63 I HA 0.000 4.188 4.170 0.030 0.000 0.288 63 I C 0.000 176.134 176.117 0.029 0.000 1.063 63 I CA 0.000 61.312 61.300 0.020 0.000 1.566 63 I CB 0.000 38.000 38.000 0.000 0.000 1.214 64 T N 9.553 124.139 114.554 0.053 0.000 2.758 64 T HA 0.658 5.208 4.350 0.021 -0.188 0.285 64 T C -1.141 173.604 174.700 0.075 0.000 0.981 64 T CA -0.333 61.801 62.100 0.056 0.000 0.965 64 T CB 0.871 69.799 68.868 0.101 0.000 0.927 64 T HN 0.780 8.953 8.240 0.068 0.108 0.448 65 I N 8.020 128.623 120.570 0.055 0.000 2.354 65 I HA 0.495 4.898 4.170 0.129 -0.156 0.292 65 I C -1.447 174.709 176.117 0.064 0.000 0.989 65 I CA -2.557 58.797 61.300 0.090 0.000 1.188 65 I CB -0.001 38.057 38.000 0.096 0.000 1.342 65 I HN 1.275 9.387 8.210 0.021 0.111 0.457 66 I N 6.902 127.522 120.570 0.084 0.000 2.404 66 I HA 0.868 5.305 4.170 0.031 -0.248 0.293 66 I C -0.323 175.806 176.117 0.021 0.000 0.992 66 I CA -2.084 59.247 61.300 0.050 0.000 1.149 66 I CB 1.978 40.019 38.000 0.068 0.000 1.315 66 I HN 1.316 9.465 8.210 0.114 0.129 0.446 67 S N 5.294 120.995 115.700 0.002 0.000 2.478 67 S HA 0.470 5.016 4.470 -0.035 -0.097 0.312 67 S C -1.367 173.206 174.600 -0.046 0.000 1.094 67 S CA -1.820 56.366 58.200 -0.023 0.000 1.081 67 S CB 1.800 64.996 63.200 -0.007 0.000 1.007 67 S HN -0.049 8.265 8.310 0.007 0.000 0.475 68 A N 4.963 127.733 122.820 -0.083 0.000 2.363 68 A HA 0.560 5.003 4.320 -0.039 -0.147 0.296 68 A C -1.398 176.131 177.584 -0.092 0.000 1.237 68 A CA -0.931 51.064 52.037 -0.070 0.000 0.773 68 A CB 1.807 20.763 19.000 -0.073 0.000 1.153 68 A HN 1.068 9.047 8.150 -0.113 0.103 0.473 69 S N 4.642 120.298 115.700 -0.074 0.000 2.538 69 S HA 0.338 4.731 4.470 -0.129 0.000 0.288 69 S C -0.212 174.351 174.600 -0.062 0.000 1.108 69 S CA -0.932 57.213 58.200 -0.093 0.000 0.971 69 S CB 2.760 65.905 63.200 -0.091 0.000 1.041 69 S HN 0.165 8.657 8.310 -0.047 -0.211 0.483 70 Q N 5.615 125.373 119.800 -0.070 0.000 2.123 70 Q HA -0.169 4.150 4.340 -0.034 0.000 0.196 70 Q C 0.715 176.690 176.000 -0.042 0.000 0.958 70 Q CA 2.941 58.715 55.803 -0.049 0.000 0.841 70 Q CB 0.311 29.015 28.738 -0.057 0.000 0.915 70 Q HN 0.495 8.708 8.270 -0.095 0.000 0.455 71 T N -5.330 109.192 114.554 -0.054 0.000 3.021 71 T HA 0.116 4.453 4.350 -0.022 0.000 0.245 71 T C 0.641 175.324 174.700 -0.029 0.000 1.028 71 T CA 0.122 62.201 62.100 -0.035 0.000 1.139 71 T CB 1.200 70.047 68.868 -0.035 0.000 0.884 71 T HN -0.453 7.740 8.240 -0.078 0.000 0.457 72 G N 1.174 109.945 108.800 -0.048 0.000 3.268 72 G HA2 -0.131 3.806 3.960 -0.038 0.000 0.220 72 G HA3 -0.131 3.820 3.960 -0.015 0.000 0.220 72 G C 0.235 175.103 174.900 -0.053 0.000 0.942 72 G CA -0.386 44.692 45.100 -0.037 0.000 0.918 72 G HN -0.428 7.822 8.290 -0.067 0.000 0.658 73 N N 1.423 120.052 118.700 -0.120 0.000 2.207 73 N HA -0.183 4.516 4.740 -0.068 0.000 0.182 73 N C 1.096 176.457 175.510 -0.249 0.000 1.020 73 N CA 2.670 55.595 53.050 -0.208 0.000 0.858 73 N CB 0.099 38.297 38.487 -0.481 0.000 0.991 73 N HN -0.609 7.689 8.380 -0.137 0.000 0.427 74 A N 0.476 123.141 122.820 -0.259 0.000 1.972 74 A HA -0.227 3.938 4.320 -0.259 0.000 0.219 74 A C 2.234 179.775 177.584 -0.071 0.000 1.169 74 A CA 2.699 54.611 52.037 -0.207 0.000 0.635 74 A CB -0.800 18.069 19.000 -0.218 0.000 0.810 74 A HN 0.138 8.131 8.150 -0.261 0.000 0.446 75 R N -1.152 119.318 120.500 -0.050 0.000 2.073 75 R HA -0.283 4.061 4.340 0.007 0.000 0.234 75 R C 1.961 178.282 176.300 0.035 0.000 1.134 75 R CA 2.574 58.673 56.100 -0.002 0.000 0.952 75 R CB -0.606 29.691 30.300 -0.005 0.000 0.850 75 R HN -0.331 7.878 8.270 -0.074 0.017 0.433 76 R N -0.495 120.031 120.500 0.042 0.000 2.083 76 R HA -0.254 4.355 4.340 0.080 -0.221 0.237 76 R C 2.484 178.865 176.300 0.135 0.000 1.137 76 R CA 3.228 59.383 56.100 0.091 0.000 0.951 76 R CB -0.370 30.004 30.300 0.123 0.000 0.851 76 R HN -0.676 7.530 8.270 0.014 0.072 0.434 77 V N -1.368 118.641 119.914 0.158 0.000 2.427 77 V HA -0.428 3.843 4.120 0.251 0.000 0.248 77 V C 0.905 177.142 176.094 0.239 0.000 1.051 77 V CA 3.424 65.864 62.300 0.234 0.000 1.048 77 V CB 0.053 32.053 31.823 0.296 0.000 0.666 77 V HN -0.413 7.837 8.190 0.101 0.000 0.456 78 A N -0.022 122.908 122.820 0.184 0.000 1.902 78 A HA -0.405 4.083 4.320 0.280 0.000 0.217 78 A C 1.522 179.188 177.584 0.137 0.000 1.181 78 A CA 3.511 55.660 52.037 0.186 0.000 0.623 78 A CB -0.650 18.423 19.000 0.121 0.000 0.818 78 A HN -0.159 7.996 8.150 0.125 0.071 0.443 79 E N -1.752 118.509 120.200 0.103 0.000 2.106 79 E HA -0.345 4.042 4.350 0.062 0.000 0.192 79 E C 2.251 178.899 176.600 0.080 0.000 0.984 79 E CA 2.584 59.029 56.400 0.075 0.000 0.806 79 E CB -0.452 29.282 29.700 0.057 0.000 0.750 79 E HN 0.069 8.488 8.360 0.098 0.000 0.458 80 A N -0.136 122.747 122.820 0.105 0.000 1.898 80 A HA -0.202 4.162 4.320 0.073 0.000 0.216 80 A C 2.119 179.756 177.584 0.089 0.000 1.181 80 A CA 2.733 54.828 52.037 0.097 0.000 0.620 80 A CB -0.598 18.475 19.000 0.122 0.000 0.819 80 A HN -0.402 7.824 8.150 0.126 0.000 0.442 81 L N -1.101 120.199 121.223 0.128 0.000 2.027 81 L HA -0.326 4.044 4.340 0.050 0.000 0.206 81 L C 1.676 178.570 176.870 0.041 0.000 1.074 81 L CA 3.407 58.302 54.840 0.092 0.000 0.745 81 L CB -0.005 42.167 42.059 0.188 0.000 0.898 81 L HN 0.071 8.330 8.230 0.176 0.076 0.433 82 R N -1.661 118.873 120.500 0.057 0.000 2.096 82 R HA -0.359 3.991 4.340 0.017 0.000 0.235 82 R C 1.866 178.177 176.300 0.019 0.000 1.127 82 R CA 2.697 58.816 56.100 0.030 0.000 0.968 82 R CB -1.295 29.025 30.300 0.034 0.000 0.861 82 R HN 0.568 8.775 8.270 0.086 0.114 0.440 83 D N -0.980 119.436 120.400 0.027 0.000 2.144 83 D HA -0.262 4.386 4.640 0.014 0.000 0.200 83 D C 2.016 178.321 176.300 0.010 0.000 0.978 83 D CA 3.888 57.900 54.000 0.019 0.000 0.833 83 D CB -0.051 40.765 40.800 0.027 0.000 0.961 83 D HN 0.128 8.335 8.370 0.042 0.188 0.470 84 D N -0.106 120.299 120.400 0.008 0.000 2.144 84 D HA -0.189 4.448 4.640 -0.004 0.000 0.200 84 D C 2.565 178.853 176.300 -0.020 0.000 0.978 84 D CA 3.047 57.043 54.000 -0.007 0.000 0.833 84 D CB 0.184 40.976 40.800 -0.014 0.000 0.961 84 D HN -0.065 8.118 8.370 0.018 0.197 0.470 85 L N -0.917 120.292 121.223 -0.022 0.000 2.095 85 L HA -0.239 4.079 4.340 -0.037 0.000 0.204 85 L C 2.278 179.138 176.870 -0.017 0.000 1.080 85 L CA 2.633 57.456 54.840 -0.028 0.000 0.759 85 L CB 0.079 42.118 42.059 -0.034 0.000 0.914 85 L HN -0.054 8.079 8.230 -0.015 0.087 0.439 86 L N 0.737 121.955 121.223 -0.009 0.000 2.046 86 L HA -0.110 4.371 4.340 -0.007 -0.146 0.208 86 L C 2.616 179.482 176.870 -0.006 0.000 1.077 86 L CA 2.574 57.411 54.840 -0.006 0.000 0.747 86 L CB -0.513 41.546 42.059 -0.000 0.000 0.896 86 L HN 0.600 8.707 8.230 -0.005 0.120 0.432 87 A N -1.079 121.737 122.820 -0.006 0.000 1.972 87 A HA -0.330 3.987 4.320 -0.005 0.000 0.219 87 A C 0.498 178.075 177.584 -0.011 0.000 1.169 87 A CA 2.603 54.636 52.037 -0.007 0.000 0.635 87 A CB -0.604 18.393 19.000 -0.005 0.000 0.810 87 A HN 0.578 8.533 8.150 -0.005 0.192 0.446 88 A N -4.789 118.021 122.820 -0.016 0.000 2.238 88 A HA -0.019 4.289 4.320 -0.018 0.000 0.208 88 A C -0.645 176.929 177.584 -0.017 0.000 1.177 88 A CA -0.149 51.877 52.037 -0.020 0.000 0.804 88 A CB -0.182 18.801 19.000 -0.029 0.000 0.823 88 A HN -0.493 7.508 8.150 -0.017 0.139 0.482 89 K N -6.500 113.892 120.400 -0.013 0.000 3.192 89 K HA -0.484 3.898 4.320 -0.009 -0.067 0.278 89 K C -1.303 175.290 176.600 -0.012 0.000 1.164 89 K CA 0.956 57.237 56.287 -0.011 0.000 0.816 89 K CB -3.212 29.282 32.500 -0.010 0.000 1.256 89 K HN 0.072 8.098 8.250 -0.012 0.218 0.497 90 L N -1.146 120.069 121.223 -0.014 0.000 2.334 90 L HA 0.162 4.494 4.340 -0.013 0.000 0.275 90 L C -0.434 176.429 176.870 -0.010 0.000 1.036 90 L CA -1.203 53.628 54.840 -0.015 0.000 0.807 90 L CB 1.501 43.547 42.059 -0.022 0.000 1.231 90 L HN 0.023 8.130 8.230 -0.015 0.114 0.438 91 N N 2.446 121.141 118.700 -0.008 0.000 2.439 91 N HA -0.015 4.722 4.740 -0.005 0.000 0.243 91 N C -1.495 174.013 175.510 -0.004 0.000 1.088 91 N CA -0.494 52.553 53.050 -0.005 0.000 0.940 91 N CB -0.541 37.945 38.487 -0.002 0.000 1.180 91 N HN 0.239 8.614 8.380 -0.008 0.000 0.505 92 V N 3.031 122.943 119.914 -0.004 0.000 2.604 92 V HA 0.688 4.989 4.120 0.000 -0.181 0.305 92 V C -1.909 174.182 176.094 -0.005 0.000 1.043 92 V CA -2.311 59.988 62.300 -0.003 0.000 0.888 92 V CB 2.783 34.605 31.823 -0.003 0.000 0.995 92 V HN 0.116 8.303 8.190 -0.005 0.000 0.429 93 K N 8.889 129.284 120.400 -0.008 0.000 2.292 93 K HA 0.488 4.790 4.320 -0.028 0.000 0.257 93 K C -2.814 173.766 176.600 -0.034 0.000 0.940 93 K CA -1.599 54.671 56.287 -0.027 0.000 0.811 93 K CB 3.211 35.689 32.500 -0.038 0.000 1.120 93 K HN 1.040 9.176 8.250 -0.000 0.114 0.428 94 L N 7.065 128.261 121.223 -0.044 0.000 2.325 94 L HA 0.841 5.374 4.340 -0.028 -0.210 0.281 94 L C -1.125 175.693 176.870 -0.086 0.000 1.004 94 L CA -1.539 53.277 54.840 -0.040 0.000 0.823 94 L CB 1.813 43.868 42.059 -0.007 0.000 1.236 94 L HN 0.375 8.579 8.230 -0.044 0.000 0.415 95 V N 1.033 120.870 119.914 -0.129 0.000 2.876 95 V HA 0.460 4.506 4.120 -0.123 0.000 0.312 95 V C -2.373 173.669 176.094 -0.087 0.000 1.085 95 V CA -2.990 59.206 62.300 -0.174 0.000 0.945 95 V CB 3.762 35.335 31.823 -0.418 0.000 1.017 95 V HN 0.559 8.684 8.190 -0.109 0.000 0.428 96 N N 2.222 120.899 118.700 -0.038 0.000 2.529 96 N HA 0.007 4.757 4.740 0.016 0.000 0.278 96 N C 1.225 176.792 175.510 0.095 0.000 1.146 96 N CA -0.101 52.961 53.050 0.020 0.000 0.980 96 N CB 1.847 40.346 38.487 0.019 0.000 1.124 96 N HN 0.296 8.646 8.380 -0.051 0.000 0.458 97 A N 5.406 128.299 122.820 0.122 0.000 2.131 97 A HA -0.143 4.388 4.320 0.352 0.000 0.220 97 A C 0.783 178.508 177.584 0.235 0.000 1.158 97 A CA 2.297 54.460 52.037 0.209 0.000 0.665 97 A CB -0.218 18.842 19.000 0.100 0.000 0.795 97 A HN 0.326 8.518 8.150 0.069 0.000 0.460 98 G N -3.302 105.587 108.800 0.148 0.000 2.494 98 G HA2 -0.076 3.972 3.960 0.146 0.000 0.216 98 G HA3 -0.076 3.935 3.960 0.085 0.000 0.216 98 G C 0.267 175.236 174.900 0.115 0.000 1.140 98 G CA 0.472 45.647 45.100 0.125 0.000 0.801 98 G HN -0.105 8.598 8.290 0.104 -0.351 0.536 99 D N -1.015 119.449 120.400 0.106 0.000 2.354 99 D HA -0.090 4.578 4.640 0.048 0.000 0.209 99 D C -0.066 176.309 176.300 0.124 0.000 1.015 99 D CA 0.008 54.049 54.000 0.069 0.000 0.867 99 D CB 1.021 41.833 40.800 0.019 0.000 0.933 99 D HN -0.476 7.811 8.370 0.107 0.147 0.520 100 Y N 0.807 121.152 120.300 0.075 0.000 2.480 100 Y HA -0.143 4.433 4.550 0.043 0.000 0.341 100 Y C -0.251 175.620 175.900 -0.048 0.000 1.031 100 Y CA -0.563 57.598 58.100 0.100 0.000 1.295 100 Y CB 0.070 38.667 38.460 0.229 0.000 1.162 100 Y HN -0.634 7.648 8.280 0.309 0.183 0.523 101 K N 6.691 127.141 120.400 0.084 0.000 1.984 101 K HA -0.298 3.750 4.320 -0.454 0.000 0.209 101 K C -0.051 175.887 176.600 -1.103 0.000 1.046 101 K CA 1.423 57.478 56.287 -0.387 0.000 0.934 101 K CB 0.613 32.989 32.500 -0.205 0.000 0.717 101 K HN 0.424 8.892 8.250 0.363 0.000 0.438 102 F N -9.543 110.286 119.950 -0.202 0.000 2.748 102 F HA -0.304 3.779 4.527 -0.740 0.000 0.370 102 F C -0.094 175.448 175.800 -0.431 0.000 0.620 102 F CA -0.091 57.549 58.000 -0.600 0.000 1.233 102 F CB -2.839 35.619 39.000 -0.904 0.000 1.708 102 F HN -0.757 7.535 8.300 -0.078 -0.038 0.298 103 K N -0.369 119.704 120.400 -0.546 0.000 2.442 103 K HA -0.276 3.741 4.320 -0.505 0.000 0.198 103 K C 0.007 176.555 176.600 -0.087 0.000 1.044 103 K CA 1.880 57.946 56.287 -0.368 0.000 0.948 103 K CB -1.157 31.136 32.500 -0.345 0.000 0.762 103 K HN 0.370 8.161 8.250 -0.638 0.076 0.472 104 Q N -3.775 115.990 119.800 -0.059 0.000 2.282 104 Q HA 0.131 4.493 4.340 0.038 0.000 0.206 104 Q C 0.459 176.498 176.000 0.064 0.000 0.878 104 Q CA 0.173 55.991 55.803 0.026 0.000 0.944 104 Q CB -0.538 28.226 28.738 0.043 0.000 1.100 104 Q HN -0.098 8.004 8.270 -0.126 0.092 0.509 105 I N 3.086 123.674 120.570 0.030 0.000 2.367 105 I HA -0.490 3.726 4.170 0.076 0.000 0.256 105 I C 0.935 177.105 176.117 0.089 0.000 1.132 105 I CA 2.990 64.309 61.300 0.032 0.000 1.397 105 I CB -0.129 37.829 38.000 -0.069 0.000 1.074 105 I HN 0.062 8.056 8.210 -0.017 0.206 0.435 106 A N -1.603 121.276 122.820 0.097 0.000 2.032 106 A HA -0.318 4.047 4.320 0.074 0.000 0.221 106 A C 0.924 178.553 177.584 0.075 0.000 1.165 106 A CA 2.387 54.474 52.037 0.083 0.000 0.645 106 A CB -0.597 18.454 19.000 0.085 0.000 0.807 106 A HN 0.254 8.428 8.150 0.111 0.043 0.453 107 S N -4.081 111.668 115.700 0.081 0.000 2.555 107 S HA -0.143 4.364 4.470 0.062 0.000 0.230 107 S C 0.082 174.732 174.600 0.084 0.000 0.978 107 S CA 1.735 59.980 58.200 0.076 0.000 0.934 107 S CB 0.149 63.395 63.200 0.076 0.000 0.766 107 S HN 0.138 8.310 8.310 0.088 0.191 0.533 108 E N 1.024 121.285 120.200 0.101 0.000 2.301 108 E HA 0.072 4.482 4.350 0.100 0.000 0.275 108 E C -0.610 176.041 176.600 0.086 0.000 1.030 108 E CA -0.863 55.601 56.400 0.107 0.000 0.852 108 E CB 0.722 30.509 29.700 0.146 0.000 1.060 108 E HN -0.504 7.729 8.360 0.105 0.190 0.401 109 K N 3.374 123.819 120.400 0.075 0.000 2.287 109 K HA 0.194 4.800 4.320 0.063 -0.249 0.199 109 K C -0.391 176.250 176.600 0.069 0.000 1.061 109 K CA 1.150 57.475 56.287 0.063 0.000 0.976 109 K CB 1.581 34.108 32.500 0.045 0.000 0.898 109 K HN 0.357 8.651 8.250 0.073 0.000 0.492 110 L N -2.123 119.143 121.223 0.071 0.000 2.441 110 L HA 0.315 4.805 4.340 0.074 -0.105 0.270 110 L C -2.391 174.535 176.870 0.092 0.000 0.973 110 L CA -0.769 54.112 54.840 0.068 0.000 0.842 110 L CB 2.662 44.741 42.059 0.034 0.000 1.239 110 L HN -0.365 7.909 8.230 0.074 0.000 0.406 111 L N 5.033 126.333 121.223 0.128 0.000 2.376 111 L HA 0.696 5.256 4.340 0.143 -0.133 0.275 111 L C -2.518 174.459 176.870 0.178 0.000 0.987 111 L CA -0.801 54.134 54.840 0.157 0.000 0.828 111 L CB 3.964 46.132 42.059 0.181 0.000 1.249 111 L HN 0.733 9.050 8.230 0.145 0.000 0.409 112 I N 6.228 126.896 120.570 0.163 0.000 2.378 112 I HA 0.513 4.974 4.170 0.251 -0.141 0.291 112 I C -2.018 174.222 176.117 0.205 0.000 0.992 112 I CA -2.015 59.413 61.300 0.213 0.000 1.154 112 I CB 2.558 40.678 38.000 0.200 0.000 1.315 112 I HN 1.286 9.453 8.210 0.141 0.128 0.448 113 V N 7.770 127.811 119.914 0.213 0.000 2.588 113 V HA 0.749 5.084 4.120 0.041 -0.191 0.304 113 V C -2.405 173.732 176.094 0.071 0.000 1.042 113 V CA -2.877 59.461 62.300 0.063 0.000 0.877 113 V CB 3.394 35.143 31.823 -0.124 0.000 0.996 113 V HN 0.855 9.221 8.190 0.293 0.000 0.425 114 V N 8.395 128.296 119.914 -0.021 0.000 2.444 114 V HA 0.831 5.083 4.120 -0.133 -0.212 0.294 114 V C -1.459 174.523 176.094 -0.186 0.000 1.022 114 V CA -2.113 60.117 62.300 -0.117 0.000 0.850 114 V CB 1.564 33.323 31.823 -0.107 0.000 0.992 114 V HN 0.900 8.962 8.190 -0.034 0.108 0.426 115 T N 7.667 122.090 114.554 -0.219 0.000 2.916 115 T HA 0.538 4.969 4.350 -0.142 -0.166 0.298 115 T C -1.153 173.439 174.700 -0.180 0.000 1.031 115 T CA -2.423 59.584 62.100 -0.155 0.000 0.993 115 T CB 1.524 70.355 68.868 -0.061 0.000 1.045 115 T HN 0.831 8.924 8.240 -0.245 0.000 0.454 116 S N 6.386 121.998 115.700 -0.147 0.000 2.713 116 S HA 0.807 5.332 4.470 -0.210 -0.181 0.283 116 S C 0.091 174.641 174.600 -0.084 0.000 1.161 116 S CA -1.516 56.590 58.200 -0.157 0.000 0.999 116 S CB 1.997 65.100 63.200 -0.161 0.000 1.039 116 S HN 0.056 8.297 8.310 -0.115 0.000 0.548 117 T N 3.798 118.298 114.554 -0.091 0.000 2.807 117 T HA 0.251 4.579 4.350 -0.037 0.000 0.279 117 T C -0.429 174.221 174.700 -0.085 0.000 0.993 117 T CA 0.221 62.285 62.100 -0.060 0.000 0.970 117 T CB 1.701 70.552 68.868 -0.029 0.000 0.950 117 T HN -0.073 8.094 8.240 -0.121 0.000 0.441 118 Q N 5.150 124.912 119.800 -0.065 0.000 2.249 118 Q HA 0.146 4.438 4.340 -0.080 0.000 0.226 118 Q C 1.091 177.066 176.000 -0.042 0.000 0.983 118 Q CA -1.463 54.303 55.803 -0.063 0.000 0.930 118 Q CB 0.601 29.310 28.738 -0.048 0.000 1.193 118 Q HN 0.565 8.802 8.270 -0.054 0.000 0.508 119 G N -0.653 108.140 108.800 -0.012 0.000 2.349 119 G HA2 -0.257 3.790 3.960 0.145 0.000 0.232 119 G HA3 -0.257 3.749 3.960 0.076 0.000 0.232 119 G C 0.008 174.946 174.900 0.063 0.000 1.240 119 G CA 0.632 45.775 45.100 0.072 0.000 0.870 119 G HN 0.083 8.360 8.290 -0.021 0.000 0.528 120 E N -0.483 119.805 120.200 0.146 0.000 4.234 120 E HA -0.495 3.969 4.350 0.191 0.000 0.187 120 E C -0.148 176.453 176.600 0.001 0.000 1.237 120 E CA 2.351 58.802 56.400 0.084 0.000 2.362 120 E CB -0.759 28.925 29.700 -0.026 0.000 1.813 120 E HN 0.452 8.970 8.360 0.263 0.000 0.402 121 G N -3.582 105.145 108.800 -0.122 0.000 4.665 121 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.219 121 G HA3 -0.024 3.601 3.960 -0.557 0.000 0.219 121 G C -1.196 173.583 174.900 -0.202 0.000 0.664 121 G CA -0.493 44.481 45.100 -0.210 0.000 0.907 121 G HN -0.240 7.965 8.290 -0.098 0.026 0.689 122 E N 1.819 121.923 120.200 -0.161 0.000 2.366 122 E HA 0.360 4.580 4.350 -0.216 0.000 0.266 122 E C -1.686 174.841 176.600 -0.121 0.000 1.051 122 E CA -2.307 53.996 56.400 -0.162 0.000 0.884 122 E CB -0.343 29.279 29.700 -0.130 0.000 1.006 122 E HN -0.887 7.395 8.360 -0.128 0.000 0.417 123 P HA 0.152 4.554 4.420 -0.030 0.000 0.273 123 P C -2.155 175.146 177.300 0.002 0.000 1.250 123 P CA -1.546 61.517 63.100 -0.062 0.000 0.793 123 P CB -0.441 31.179 31.700 -0.133 0.000 1.011 124 P HA -0.025 4.401 4.420 0.009 0.000 0.265 124 P C 0.901 178.234 177.300 0.055 0.000 1.193 124 P CA -0.010 63.119 63.100 0.048 0.000 0.765 124 P CB 0.206 31.941 31.700 0.060 0.000 0.823 125 E N 4.821 125.037 120.200 0.026 0.000 2.070 125 E HA -0.456 3.906 4.350 0.020 0.000 0.197 125 E C 1.731 178.366 176.600 0.057 0.000 1.004 125 E CA 3.896 60.313 56.400 0.029 0.000 0.805 125 E CB -0.726 28.984 29.700 0.015 0.000 0.744 125 E HN 0.574 8.940 8.360 0.010 0.000 0.451 126 E N -2.191 118.045 120.200 0.060 0.000 2.331 126 E HA -0.223 4.179 4.350 0.086 0.000 0.199 126 E C 0.400 177.071 176.600 0.119 0.000 1.008 126 E CA 2.121 58.570 56.400 0.083 0.000 0.843 126 E CB -1.051 28.688 29.700 0.064 0.000 0.761 126 E HN 0.388 8.773 8.360 0.043 0.000 0.507 127 A N -2.345 120.553 122.820 0.129 0.000 2.430 127 A HA 0.230 4.623 4.320 0.121 0.000 0.243 127 A C 0.571 178.282 177.584 0.211 0.000 1.254 127 A CA -0.120 52.028 52.037 0.186 0.000 0.914 127 A CB 0.422 19.584 19.000 0.270 0.000 0.998 127 A HN -0.057 7.975 8.150 0.120 0.189 0.515 128 V N 1.866 121.859 119.914 0.133 0.000 2.295 128 V HA -0.518 3.639 4.120 0.061 0.000 0.246 128 V C 1.321 177.478 176.094 0.106 0.000 1.049 128 V CA 4.987 67.337 62.300 0.085 0.000 1.024 128 V CB -0.820 31.027 31.823 0.039 0.000 0.648 128 V HN 0.060 8.146 8.190 0.113 0.171 0.447 129 A N -0.927 121.981 122.820 0.147 0.000 1.902 129 A HA -0.390 4.049 4.320 0.198 0.000 0.217 129 A C 1.552 179.236 177.584 0.166 0.000 1.181 129 A CA 3.486 55.660 52.037 0.228 0.000 0.623 129 A CB -0.909 18.302 19.000 0.352 0.000 0.818 129 A HN 0.437 8.680 8.150 0.156 0.000 0.443 130 L N -1.677 119.415 121.223 -0.219 0.000 1.994 130 L HA -0.440 3.021 4.340 -1.466 0.000 0.208 130 L C 1.306 178.120 176.870 -0.093 0.000 1.071 130 L CA 3.328 57.717 54.840 -0.753 0.000 0.745 130 L CB -0.423 41.121 42.059 -0.857 0.000 0.892 130 L HN -0.478 7.692 8.230 -0.101 0.000 0.431 131 H N -0.010 119.052 119.070 -0.014 0.000 2.353 131 H HA -0.289 4.120 4.556 -0.245 0.000 0.300 131 H C 2.734 178.024 175.328 -0.064 0.000 1.090 131 H CA 3.984 59.925 56.048 -0.179 0.000 1.327 131 H CB 0.130 29.612 29.762 -0.467 0.000 1.383 131 H HN 0.569 8.841 8.280 0.186 0.120 0.508 132 K N -1.686 118.815 120.400 0.169 0.000 2.057 132 K HA -0.344 4.048 4.320 0.120 0.000 0.207 132 K C 2.486 179.225 176.600 0.232 0.000 1.049 132 K CA 3.208 59.589 56.287 0.157 0.000 0.931 132 K CB -0.277 32.286 32.500 0.104 0.000 0.714 132 K HN 0.391 8.604 8.250 0.137 0.119 0.440 133 F N 2.381 122.379 119.950 0.080 0.000 2.075 133 F HA -0.265 4.330 4.527 0.113 0.000 0.297 133 F C 2.615 178.442 175.800 0.045 0.000 1.113 133 F CA 2.929 60.985 58.000 0.092 0.000 1.218 133 F CB -0.024 39.080 39.000 0.173 0.000 0.984 133 F HN 0.446 8.754 8.300 0.330 0.191 0.472 134 L N -3.073 118.070 121.223 -0.133 0.000 2.191 134 L HA -0.357 3.675 4.340 -0.512 0.000 0.212 134 L C 0.931 177.693 176.870 -0.179 0.000 1.103 134 L CA 2.296 56.962 54.840 -0.290 0.000 0.769 134 L CB -0.191 41.719 42.059 -0.249 0.000 0.908 134 L HN 0.344 8.504 8.230 0.074 0.115 0.438 135 F N -3.250 116.614 119.950 -0.143 0.000 2.789 135 F HA -0.076 4.395 4.527 -0.094 0.000 0.300 135 F C -0.661 175.083 175.800 -0.093 0.000 1.132 135 F CA 0.731 58.683 58.000 -0.080 0.000 1.404 135 F CB 1.047 40.050 39.000 0.006 0.000 1.114 135 F HN -0.596 7.675 8.300 0.199 0.148 0.584 136 S N -0.758 114.951 115.700 0.016 0.000 2.584 136 S HA 0.128 4.642 4.470 0.073 0.000 0.273 136 S C 0.964 175.496 174.600 -0.113 0.000 1.311 136 S CA -0.421 57.776 58.200 -0.006 0.000 1.034 136 S CB 1.069 64.286 63.200 0.028 0.000 0.939 136 S HN -0.330 7.730 8.310 -0.067 0.210 0.513 137 K N 5.830 126.188 120.400 -0.070 0.000 2.152 137 K HA -0.413 3.833 4.320 -0.123 0.000 0.206 137 K C 0.653 177.193 176.600 -0.100 0.000 1.048 137 K CA 2.803 59.037 56.287 -0.089 0.000 0.933 137 K CB -0.794 31.675 32.500 -0.051 0.000 0.721 137 K HN 0.566 8.803 8.250 -0.022 0.000 0.447 138 K N -2.873 117.480 120.400 -0.078 0.000 2.555 138 K HA -0.126 4.167 4.320 -0.045 0.000 0.193 138 K C -0.158 176.338 176.600 -0.174 0.000 1.032 138 K CA -0.248 56.001 56.287 -0.064 0.000 1.004 138 K CB -0.818 31.699 32.500 0.028 0.000 0.804 138 K HN -0.402 7.826 8.250 -0.041 -0.002 0.496 139 A N 2.274 124.887 122.820 -0.346 0.000 2.520 139 A HA 0.064 3.740 4.320 -1.074 0.000 0.245 139 A C -2.170 175.240 177.584 -0.291 0.000 1.072 139 A CA -1.716 49.974 52.037 -0.578 0.000 0.761 139 A CB -0.350 18.319 19.000 -0.551 0.000 1.004 139 A HN -0.282 7.501 8.150 -0.288 0.195 0.499 140 P HA 0.104 4.495 4.420 -0.049 0.000 0.277 140 P C -1.460 175.797 177.300 -0.073 0.000 1.240 140 P CA -1.007 62.054 63.100 -0.065 0.000 0.798 140 P CB 1.143 32.864 31.700 0.036 0.000 0.979 141 K N -0.929 119.445 120.400 -0.043 0.000 2.270 141 K HA 0.023 4.309 4.320 -0.058 0.000 0.276 141 K C 1.182 177.774 176.600 -0.014 0.000 1.023 141 K CA -1.246 55.019 56.287 -0.037 0.000 0.955 141 K CB 0.850 33.334 32.500 -0.027 0.000 0.975 141 K HN -0.018 8.214 8.250 -0.029 0.000 0.471 142 L N 5.722 126.937 121.223 -0.012 0.000 2.583 142 L HA 0.107 4.459 4.340 0.019 0.000 0.239 142 L C 0.822 177.708 176.870 0.027 0.000 1.347 142 L CA -0.690 54.157 54.840 0.012 0.000 1.246 142 L CB -2.704 39.360 42.059 0.009 0.000 1.496 142 L HN 0.603 8.818 8.230 -0.025 0.000 0.413 143 E N 2.662 122.875 120.200 0.022 0.000 2.187 143 E HA -0.303 4.059 4.350 0.020 0.000 0.199 143 E C 0.270 176.889 176.600 0.031 0.000 1.004 143 E CA 2.583 58.997 56.400 0.023 0.000 0.813 143 E CB -0.320 29.392 29.700 0.020 0.000 0.736 143 E HN -0.213 8.088 8.360 0.018 0.069 0.468 144 N N -2.280 116.444 118.700 0.040 0.000 2.471 144 N HA 0.109 4.875 4.740 0.043 0.000 0.270 144 N C -2.137 173.409 175.510 0.059 0.000 1.490 144 N CA -0.273 52.803 53.050 0.044 0.000 0.850 144 N CB 1.039 39.548 38.487 0.037 0.000 1.411 144 N HN -0.080 8.293 8.380 0.041 0.032 0.488 145 T N 3.496 118.094 114.554 0.073 0.000 2.770 145 T HA 0.359 4.870 4.350 0.095 -0.105 0.283 145 T C -2.244 172.548 174.700 0.153 0.000 0.988 145 T CA -0.198 61.961 62.100 0.099 0.000 0.957 145 T CB 1.667 70.586 68.868 0.085 0.000 0.930 145 T HN -0.669 7.509 8.240 0.067 0.103 0.443 146 A N 6.776 129.693 122.820 0.162 0.000 2.340 146 A HA 0.842 5.522 4.320 0.262 -0.203 0.331 146 A C -2.302 175.450 177.584 0.280 0.000 1.140 146 A CA -2.137 50.017 52.037 0.194 0.000 0.801 146 A CB 3.075 22.120 19.000 0.076 0.000 1.234 146 A HN 0.174 8.401 8.150 0.129 0.000 0.469 147 F N -2.746 117.228 119.950 0.039 0.000 2.685 147 F HA 1.132 5.905 4.527 0.054 -0.213 0.315 147 F C -2.733 173.111 175.800 0.073 0.000 1.126 147 F CA -2.536 55.497 58.000 0.056 0.000 0.950 147 F CB 3.803 42.839 39.000 0.059 0.000 1.360 147 F HN 1.000 9.207 8.300 0.043 0.119 0.469 148 A N -2.065 120.868 122.820 0.188 0.000 2.517 148 A HA 0.499 4.787 4.320 -0.053 0.000 0.297 148 A C -2.738 175.078 177.584 0.388 0.000 1.050 148 A CA -0.723 51.404 52.037 0.151 0.000 0.694 148 A CB 3.737 22.801 19.000 0.106 0.000 1.277 148 A HN 0.017 8.388 8.150 0.368 0.000 0.400 149 V N 1.652 121.791 119.914 0.375 0.000 2.495 149 V HA 0.974 5.487 4.120 0.282 -0.224 0.298 149 V C -1.638 174.620 176.094 0.273 0.000 1.031 149 V CA -1.958 60.532 62.300 0.317 0.000 0.871 149 V CB 2.737 34.737 31.823 0.295 0.000 0.988 149 V HN 0.648 9.015 8.190 0.295 0.000 0.432 150 F N 9.028 128.900 119.950 -0.130 0.000 2.529 150 F HA 0.670 5.129 4.527 -0.366 -0.151 0.320 150 F C -2.483 173.123 175.800 -0.323 0.000 1.118 150 F CA -2.799 54.921 58.000 -0.466 0.000 0.915 150 F CB 3.813 42.009 39.000 -1.341 0.000 1.161 150 F HN 0.569 8.934 8.300 0.110 0.000 0.445 151 S N 5.974 121.355 115.700 -0.532 0.000 2.500 151 S HA 0.733 5.059 4.470 -0.569 -0.197 0.301 151 S C -1.656 172.515 174.600 -0.716 0.000 1.092 151 S CA -1.561 56.298 58.200 -0.568 0.000 1.030 151 S CB 3.260 66.299 63.200 -0.267 0.000 1.031 151 S HN 1.149 9.222 8.310 -0.198 0.119 0.483 152 L N 2.784 123.645 121.223 -0.603 0.000 2.282 152 L HA 0.180 4.364 4.340 -0.415 -0.093 0.288 152 L C -0.538 176.217 176.870 -0.191 0.000 1.033 152 L CA -0.880 53.692 54.840 -0.447 0.000 0.807 152 L CB -0.295 41.449 42.059 -0.525 0.000 1.209 152 L HN -0.137 7.775 8.230 -0.530 0.000 0.423 153 G N 3.230 112.047 108.800 0.030 0.000 2.706 153 G HA2 0.175 4.140 3.960 0.008 0.000 0.307 153 G HA3 0.175 4.332 3.960 0.328 0.000 0.307 153 G C -3.081 171.977 174.900 0.265 0.000 1.307 153 G CA -0.192 45.022 45.100 0.189 0.000 0.790 153 G HN 0.749 9.002 8.290 0.120 0.109 0.503 154 D N -2.463 118.045 120.400 0.180 0.000 2.736 154 D HA 0.160 4.804 4.640 -0.184 -0.115 0.243 154 D C -0.702 175.369 176.300 -0.381 0.000 1.304 154 D CA -0.226 53.712 54.000 -0.103 0.000 0.934 154 D CB 2.079 42.912 40.800 0.054 0.000 1.382 154 D HN -0.218 8.322 8.370 0.283 0.000 0.571 155 T N 6.335 120.264 114.554 -1.042 0.000 2.897 155 T HA -0.261 3.328 4.350 -1.270 0.000 0.271 155 T C 0.650 175.184 174.700 -0.277 0.000 1.084 155 T CA 1.771 63.286 62.100 -0.975 0.000 1.123 155 T CB 0.127 68.480 68.868 -0.859 0.000 0.865 155 T HN 0.717 8.748 8.240 -0.975 -0.377 0.496 156 S N 0.095 115.725 115.700 -0.118 0.000 2.442 156 S HA -0.216 4.197 4.470 -0.094 0.000 0.236 156 S C 0.187 174.760 174.600 -0.045 0.000 1.007 156 S CA 2.494 60.658 58.200 -0.060 0.000 0.965 156 S CB 0.173 63.344 63.200 -0.047 0.000 0.773 156 S HN -0.357 8.252 8.310 -0.107 -0.363 0.504 157 Y N -0.140 120.126 120.300 -0.056 0.000 2.301 157 Y HA -0.069 4.494 4.550 0.021 0.000 0.328 157 Y C 0.471 176.377 175.900 0.010 0.000 1.242 157 Y CA 0.232 58.343 58.100 0.019 0.000 1.323 157 Y CB 0.768 39.277 38.460 0.082 0.000 1.266 157 Y HN -0.476 7.849 8.280 0.348 0.163 0.527 158 E N 1.621 121.895 120.200 0.123 0.000 2.051 158 E HA -0.274 3.991 4.350 -0.141 0.000 0.192 158 E C 0.730 177.139 176.600 -0.320 0.000 0.991 158 E CA 2.637 58.963 56.400 -0.123 0.000 0.799 158 E CB 0.157 29.755 29.700 -0.169 0.000 0.748 158 E HN 0.316 8.763 8.360 0.146 0.000 0.449 159 F N -1.012 119.039 119.950 0.169 0.000 2.560 159 F HA 0.124 4.716 4.527 0.109 0.000 0.338 159 F C -0.678 175.233 175.800 0.184 0.000 1.201 159 F CA -1.218 56.862 58.000 0.134 0.000 1.291 159 F CB -1.161 37.885 39.000 0.077 0.000 1.627 159 F HN -0.262 8.287 8.300 0.415 0.000 0.588 160 F N 4.558 124.547 119.950 0.065 0.000 2.541 160 F HA -0.009 4.553 4.527 0.057 0.000 0.378 160 F C 0.181 176.007 175.800 0.043 0.000 1.068 160 F CA -0.697 57.334 58.000 0.052 0.000 1.199 160 F CB -0.275 38.743 39.000 0.032 0.000 1.091 160 F HN -0.564 7.821 8.300 0.228 0.052 0.555 161 C N 4.002 123.222 119.300 -0.134 0.000 4.274 161 C HA -0.462 3.895 4.460 -0.172 0.000 0.297 161 C C 0.265 175.193 174.990 -0.103 0.000 1.446 161 C CA 1.182 60.041 59.018 -0.265 0.000 2.016 161 C CB -1.751 25.630 27.740 -0.598 0.000 1.273 161 C HN 0.814 9.132 8.230 0.146 0.000 0.782 162 Q N 0.761 120.574 119.800 0.022 0.000 2.135 162 Q HA -0.375 4.006 4.340 0.069 0.000 0.204 162 Q C 1.189 177.203 176.000 0.023 0.000 0.981 162 Q CA 2.636 58.480 55.803 0.067 0.000 0.856 162 Q CB -0.018 28.824 28.738 0.173 0.000 0.902 162 Q HN -0.459 7.832 8.270 0.088 0.032 0.425 163 S N -1.584 114.125 115.700 0.016 0.000 2.382 163 S HA -0.254 4.351 4.470 -0.015 -0.143 0.228 163 S C 2.232 176.941 174.600 0.181 0.000 1.027 163 S CA 2.891 61.131 58.200 0.066 0.000 0.991 163 S CB -0.409 62.851 63.200 0.099 0.000 0.823 163 S HN 0.304 8.598 8.310 0.005 0.019 0.469 164 G N 1.933 110.796 108.800 0.105 0.000 2.421 164 G HA2 -0.282 3.799 3.960 0.202 0.000 0.216 164 G HA3 -0.282 3.696 3.960 0.031 0.000 0.216 164 G C 1.152 176.138 174.900 0.143 0.000 1.171 164 G CA 1.851 47.025 45.100 0.124 0.000 0.775 164 G HN -0.348 7.856 8.290 0.023 0.100 0.543 165 K N 2.083 122.530 120.400 0.078 0.000 2.063 165 K HA -0.403 3.970 4.320 0.088 0.000 0.208 165 K C 2.406 179.073 176.600 0.111 0.000 1.048 165 K CA 3.808 60.144 56.287 0.082 0.000 0.928 165 K CB -0.307 32.225 32.500 0.054 0.000 0.713 165 K HN -0.636 7.548 8.250 0.038 0.088 0.442 166 D N 0.098 120.558 120.400 0.100 0.000 2.084 166 D HA -0.217 4.494 4.640 0.117 0.000 0.196 166 D C 2.330 178.791 176.300 0.267 0.000 0.985 166 D CA 3.229 57.307 54.000 0.129 0.000 0.826 166 D CB -0.552 40.165 40.800 -0.138 0.000 0.978 166 D HN 0.140 8.442 8.370 0.060 0.104 0.456 167 F N -0.355 119.786 119.950 0.318 0.000 2.134 167 F HA -0.289 4.106 4.527 -0.221 0.000 0.299 167 F C 2.452 178.243 175.800 -0.015 0.000 1.097 167 F CA 3.648 61.669 58.000 0.035 0.000 1.264 167 F CB -0.013 38.999 39.000 0.019 0.000 1.001 167 F HN 0.404 8.760 8.300 0.282 0.112 0.479 168 D N -1.524 119.038 120.400 0.270 0.000 2.178 168 D HA -0.290 4.596 4.640 0.411 0.000 0.201 168 D C 2.381 178.794 176.300 0.188 0.000 0.980 168 D CA 3.352 57.522 54.000 0.284 0.000 0.842 168 D CB 0.030 40.989 40.800 0.265 0.000 0.948 168 D HN 0.313 8.741 8.370 0.289 0.116 0.472 169 S N 0.708 116.481 115.700 0.121 0.000 2.336 169 S HA -0.227 4.298 4.470 0.092 0.000 0.216 169 S C 1.747 176.350 174.600 0.005 0.000 1.032 169 S CA 3.755 62.001 58.200 0.077 0.000 0.973 169 S CB 0.097 63.345 63.200 0.080 0.000 0.888 169 S HN -0.113 8.182 8.310 0.133 0.095 0.455 170 K N 2.376 122.759 120.400 -0.029 0.000 2.103 170 K HA -0.218 4.026 4.320 -0.127 0.000 0.207 170 K C 2.118 178.602 176.600 -0.193 0.000 1.048 170 K CA 2.170 58.384 56.287 -0.122 0.000 0.930 170 K CB -0.544 31.896 32.500 -0.100 0.000 0.716 170 K HN -0.301 7.962 8.250 0.022 0.000 0.444 171 L N -1.263 119.809 121.223 -0.251 0.000 2.012 171 L HA -0.388 3.731 4.340 -0.368 0.000 0.210 171 L C 1.030 177.708 176.870 -0.321 0.000 1.073 171 L CA 3.297 57.886 54.840 -0.418 0.000 0.748 171 L CB -0.714 40.892 42.059 -0.754 0.000 0.891 171 L HN -0.467 7.629 8.230 -0.223 0.000 0.431 172 A N -1.863 120.886 122.820 -0.119 0.000 1.898 172 A HA -0.205 4.247 4.320 0.220 0.000 0.216 172 A C 2.814 180.408 177.584 0.017 0.000 1.181 172 A CA 2.510 54.611 52.037 0.106 0.000 0.620 172 A CB -0.707 18.436 19.000 0.237 0.000 0.819 172 A HN -0.596 7.509 8.150 -0.075 0.000 0.442 173 E N -0.340 119.837 120.200 -0.038 0.000 2.153 173 E HA -0.257 4.070 4.350 -0.039 0.000 0.194 173 E C 1.654 178.199 176.600 -0.091 0.000 0.988 173 E CA 2.386 58.746 56.400 -0.067 0.000 0.811 173 E CB 0.066 29.703 29.700 -0.106 0.000 0.746 173 E HN 0.239 8.383 8.360 -0.046 0.188 0.466 174 L N -4.221 116.928 121.223 -0.122 0.000 2.376 174 L HA -0.133 4.128 4.340 -0.131 0.000 0.219 174 L C 0.155 176.981 176.870 -0.074 0.000 1.133 174 L CA 0.550 55.314 54.840 -0.127 0.000 0.816 174 L CB 0.158 42.113 42.059 -0.173 0.000 0.933 174 L HN 0.092 8.025 8.230 -0.146 0.210 0.449 175 G N -3.945 104.834 108.800 -0.035 0.000 2.168 175 G HA2 -0.238 3.778 3.960 0.027 0.000 0.197 175 G HA3 -0.238 3.723 3.960 0.001 0.000 0.197 175 G C 0.039 174.978 174.900 0.064 0.000 0.997 175 G CA -0.453 44.654 45.100 0.013 0.000 0.658 175 G HN -0.261 7.816 8.290 -0.036 0.191 0.513 176 G N -0.158 108.687 108.800 0.075 0.000 2.554 176 G HA2 -0.089 4.095 3.960 0.160 0.000 0.238 176 G HA3 -0.089 3.948 3.960 0.129 0.000 0.238 176 G C -1.172 173.981 174.900 0.421 0.000 1.259 176 G CA -0.550 44.679 45.100 0.215 0.000 0.843 176 G HN -0.315 7.968 8.290 -0.012 0.000 0.582 177 E N 1.200 121.613 120.200 0.354 0.000 2.115 177 E HA 0.020 4.442 4.350 0.120 0.000 0.282 177 E C -0.926 175.616 176.600 -0.096 0.000 0.987 177 E CA -1.675 54.812 56.400 0.145 0.000 0.797 177 E CB 1.651 31.394 29.700 0.072 0.000 1.086 177 E HN -0.363 8.195 8.360 0.331 0.000 0.397 178 R N 8.028 128.325 120.500 -0.337 0.000 2.343 178 R HA -0.082 3.377 4.340 -1.757 -0.173 0.326 178 R C -0.015 176.042 176.300 -0.404 0.000 1.055 178 R CA 1.007 56.630 56.100 -0.795 0.000 0.961 178 R CB -0.221 29.757 30.300 -0.537 0.000 0.978 178 R HN 0.733 8.936 8.270 -0.113 0.000 0.443 179 L N 6.703 127.695 121.223 -0.386 0.000 2.095 179 L HA -0.151 4.099 4.340 -0.150 0.000 0.204 179 L C -0.846 175.927 176.870 -0.162 0.000 1.080 179 L CA 1.924 56.644 54.840 -0.201 0.000 0.759 179 L CB 0.897 42.864 42.059 -0.154 0.000 0.914 179 L HN 0.826 8.604 8.230 -0.547 0.124 0.439 180 L N -3.597 117.527 121.223 -0.165 0.000 2.445 180 L HA 0.285 4.581 4.340 -0.072 0.000 0.262 180 L C -2.518 174.325 176.870 -0.045 0.000 0.974 180 L CA -1.063 53.731 54.840 -0.077 0.000 0.822 180 L CB 4.259 46.297 42.059 -0.035 0.000 1.339 180 L HN -0.874 7.213 8.230 -0.239 0.000 0.409 181 D N 2.489 122.887 120.400 -0.004 0.000 2.443 181 D HA -0.147 4.493 4.640 -0.001 0.000 0.239 181 D C -0.612 175.743 176.300 0.091 0.000 1.136 181 D CA 0.334 54.349 54.000 0.026 0.000 0.879 181 D CB 1.697 42.517 40.800 0.033 0.000 1.195 181 D HN 0.064 8.431 8.370 -0.005 0.000 0.443 182 R N 1.483 122.046 120.500 0.105 0.000 2.585 182 R HA -0.090 4.559 4.340 0.194 -0.192 0.275 182 R C -0.171 176.212 176.300 0.138 0.000 1.018 182 R CA -0.055 56.134 56.100 0.148 0.000 1.072 182 R CB 0.161 30.546 30.300 0.142 0.000 0.953 182 R HN -0.025 8.297 8.270 0.087 0.000 0.419 183 V N 3.902 123.924 119.914 0.179 0.000 2.417 183 V HA 0.188 4.396 4.120 0.146 0.000 0.291 183 V C -1.376 174.816 176.094 0.164 0.000 1.024 183 V CA -1.482 60.935 62.300 0.195 0.000 0.861 183 V CB 2.107 34.064 31.823 0.223 0.000 0.985 183 V HN 0.417 8.733 8.190 0.210 0.000 0.436 184 D N 5.508 125.940 120.400 0.054 0.000 2.193 184 D HA 0.142 4.756 4.640 -0.206 -0.098 0.244 184 D C -1.870 174.453 176.300 0.040 0.000 1.064 184 D CA -1.463 52.462 54.000 -0.125 0.000 0.845 184 D CB 1.183 41.773 40.800 -0.351 0.000 1.148 184 D HN 0.295 8.706 8.370 0.069 0.000 0.464 185 A N 2.410 125.245 122.820 0.026 0.000 2.365 185 A HA 0.343 4.848 4.320 0.308 0.000 0.318 185 A C -2.004 175.782 177.584 0.338 0.000 1.091 185 A CA -1.658 50.514 52.037 0.225 0.000 0.763 185 A CB 3.635 22.775 19.000 0.234 0.000 1.248 185 A HN 0.804 8.757 8.150 -0.166 0.097 0.442 186 D N 0.973 121.602 120.400 0.381 0.000 2.478 186 D HA 0.063 5.062 4.640 0.372 -0.136 0.269 186 D C 1.494 177.919 176.300 0.209 0.000 1.232 186 D CA -0.514 53.652 54.000 0.276 0.000 1.059 186 D CB 2.476 43.338 40.800 0.103 0.000 1.104 186 D HN 0.136 8.701 8.370 0.325 0.000 0.566 187 V N -4.978 115.013 119.914 0.127 0.000 2.469 187 V HA -0.237 3.989 4.120 0.177 0.000 0.251 187 V C 1.026 177.234 176.094 0.189 0.000 1.064 187 V CA 2.472 64.862 62.300 0.149 0.000 1.066 187 V CB 0.253 32.125 31.823 0.082 0.000 0.667 187 V HN 0.292 8.515 8.190 0.055 0.000 0.461 188 E N 0.361 120.628 120.200 0.111 0.000 2.545 188 E HA -0.141 4.192 4.350 -0.029 0.000 0.271 188 E C 0.307 176.940 176.600 0.055 0.000 1.508 188 E CA -1.053 55.368 56.400 0.035 0.000 1.774 188 E CB -2.573 27.140 29.700 0.022 0.000 1.460 188 E HN 0.251 8.655 8.360 0.095 0.012 0.449 189 Y N -0.344 120.004 120.300 0.081 0.000 2.497 189 Y HA -0.355 4.293 4.550 0.162 0.000 0.292 189 Y C 0.787 176.784 175.900 0.161 0.000 1.137 189 Y CA 0.848 59.027 58.100 0.132 0.000 1.285 189 Y CB -0.541 37.971 38.460 0.086 0.000 0.991 189 Y HN -0.498 7.847 8.280 0.209 0.060 0.556 190 Q N -0.661 118.813 119.800 -0.544 0.000 2.173 190 Q HA -0.466 3.564 4.340 -0.518 0.000 0.208 190 Q C 1.893 177.855 176.000 -0.065 0.000 0.989 190 Q CA 2.997 58.554 55.803 -0.410 0.000 0.872 190 Q CB -1.300 27.214 28.738 -0.374 0.000 0.909 190 Q HN 0.324 8.166 8.270 -0.652 0.037 0.420 191 A N -2.562 120.260 122.820 0.004 0.000 2.021 191 A HA 0.051 4.385 4.320 0.022 0.000 0.216 191 A C 1.953 179.584 177.584 0.078 0.000 1.163 191 A CA 1.687 53.746 52.037 0.038 0.000 0.676 191 A CB -0.459 18.561 19.000 0.033 0.000 0.818 191 A HN -0.061 8.090 8.150 0.001 0.000 0.453 192 A N 0.640 123.544 122.820 0.140 0.000 1.877 192 A HA -0.387 3.989 4.320 0.093 0.000 0.216 192 A C 1.451 179.012 177.584 -0.038 0.000 1.186 192 A CA 2.798 54.916 52.037 0.135 0.000 0.620 192 A CB -0.734 18.468 19.000 0.336 0.000 0.822 192 A HN -0.504 7.749 8.150 0.171 0.000 0.443 193 A N -2.501 120.374 122.820 0.091 0.000 1.883 193 A HA -0.391 3.528 4.320 -0.668 0.000 0.217 193 A C 2.138 179.789 177.584 0.111 0.000 1.186 193 A CA 3.322 55.347 52.037 -0.020 0.000 0.624 193 A CB -0.700 18.526 19.000 0.377 0.000 0.822 193 A HN -0.031 8.331 8.150 0.353 0.000 0.444 194 S N -1.122 114.640 115.700 0.105 0.000 2.345 194 S HA -0.432 4.094 4.470 0.094 0.000 0.220 194 S C 1.991 176.623 174.600 0.054 0.000 1.031 194 S CA 3.431 61.679 58.200 0.080 0.000 0.996 194 S CB -1.019 62.213 63.200 0.053 0.000 0.882 194 S HN -0.695 7.677 8.310 0.103 0.000 0.445 195 E N 2.487 122.714 120.200 0.045 0.000 2.058 195 E HA -0.302 4.055 4.350 0.011 0.000 0.194 195 E C 2.019 178.636 176.600 0.029 0.000 0.997 195 E CA 2.844 59.261 56.400 0.029 0.000 0.801 195 E CB -0.212 29.511 29.700 0.038 0.000 0.746 195 E HN -0.386 8.004 8.360 0.050 0.000 0.450 196 W N 0.990 122.163 121.300 -0.211 0.000 2.355 196 W HA -0.414 4.121 4.660 -0.208 0.000 0.309 196 W C 1.617 178.015 176.519 -0.201 0.000 1.206 196 W CA 4.628 61.806 57.345 -0.277 0.000 1.284 196 W CB -0.077 29.014 29.460 -0.615 0.000 1.145 196 W HN 0.571 8.700 8.180 0.101 0.111 0.502 197 R N -0.496 120.021 120.500 0.027 0.000 2.080 197 R HA -0.578 3.477 4.340 -0.475 0.000 0.236 197 R C 1.995 178.165 176.300 -0.217 0.000 1.137 197 R CA 3.639 59.650 56.100 -0.149 0.000 0.943 197 R CB -0.350 30.004 30.300 0.090 0.000 0.846 197 R HN 0.575 8.802 8.270 0.245 0.191 0.431 198 A N -2.353 120.400 122.820 -0.112 0.000 2.024 198 A HA -0.284 3.982 4.320 -0.090 0.000 0.220 198 A C 2.325 179.824 177.584 -0.142 0.000 1.164 198 A CA 3.004 54.981 52.037 -0.100 0.000 0.643 198 A CB -0.702 18.267 19.000 -0.051 0.000 0.806 198 A HN 0.601 8.606 8.150 -0.049 0.116 0.451 199 R N -2.870 117.512 120.500 -0.198 0.000 2.080 199 R HA -0.179 4.077 4.340 -0.140 0.000 0.222 199 R C 2.151 178.284 176.300 -0.280 0.000 1.107 199 R CA 2.690 58.668 56.100 -0.203 0.000 0.980 199 R CB -0.024 30.160 30.300 -0.194 0.000 0.879 199 R HN -0.482 7.513 8.270 -0.217 0.145 0.439 200 V N 2.059 121.695 119.914 -0.463 0.000 2.295 200 V HA -0.386 3.492 4.120 -0.403 0.000 0.246 200 V C 2.119 178.035 176.094 -0.296 0.000 1.049 200 V CA 4.283 66.293 62.300 -0.485 0.000 1.024 200 V CB -0.613 30.697 31.823 -0.856 0.000 0.648 200 V HN 0.304 8.060 8.190 -0.596 0.076 0.447 201 V N 0.553 120.318 119.914 -0.249 0.000 2.231 201 V HA -0.532 3.503 4.120 -0.143 0.000 0.248 201 V C 1.840 177.860 176.094 -0.124 0.000 1.054 201 V CA 5.247 67.453 62.300 -0.156 0.000 1.015 201 V CB -0.926 30.824 31.823 -0.122 0.000 0.638 201 V HN 0.528 8.554 8.190 -0.273 0.000 0.444 202 D N -0.912 119.417 120.400 -0.119 0.000 2.123 202 D HA -0.359 4.237 4.640 -0.074 0.000 0.196 202 D C 1.505 177.749 176.300 -0.093 0.000 0.992 202 D CA 3.467 57.412 54.000 -0.092 0.000 0.833 202 D CB 0.046 40.797 40.800 -0.083 0.000 0.954 202 D HN -0.621 7.669 8.370 -0.133 0.000 0.455 203 A N -0.495 122.253 122.820 -0.119 0.000 1.872 203 A HA -0.107 4.160 4.320 -0.087 0.000 0.214 203 A C 2.233 179.760 177.584 -0.096 0.000 1.187 203 A CA 3.169 55.141 52.037 -0.109 0.000 0.614 203 A CB -0.290 18.629 19.000 -0.135 0.000 0.826 203 A HN 0.396 8.332 8.150 -0.151 0.124 0.442 204 L N -3.558 117.598 121.223 -0.111 0.000 2.093 204 L HA -0.296 3.999 4.340 -0.074 0.000 0.208 204 L C 3.126 179.957 176.870 -0.065 0.000 1.085 204 L CA 2.852 57.639 54.840 -0.088 0.000 0.755 204 L CB -1.029 40.968 42.059 -0.102 0.000 0.904 204 L HN 0.383 8.414 8.230 -0.141 0.115 0.435 205 K N 0.510 120.870 120.400 -0.067 0.000 2.097 205 K HA -0.304 3.990 4.320 -0.043 0.000 0.206 205 K C 2.588 179.162 176.600 -0.043 0.000 1.049 205 K CA 3.476 59.733 56.287 -0.050 0.000 0.933 205 K CB -0.267 32.204 32.500 -0.049 0.000 0.717 205 K HN 0.244 8.446 8.250 -0.081 0.000 0.442 206 S N -2.020 113.651 115.700 -0.049 0.000 2.607 206 S HA -0.039 4.410 4.470 -0.035 0.000 0.224 206 S C 0.359 174.936 174.600 -0.039 0.000 0.969 206 S CA 2.106 60.281 58.200 -0.042 0.000 0.927 206 S CB -0.174 62.999 63.200 -0.045 0.000 0.772 206 S HN -0.255 7.926 8.310 -0.060 0.093 0.533 207 R N -1.246 119.230 120.500 -0.041 0.000 2.600 207 R HA 0.177 4.500 4.340 -0.028 0.000 0.392 207 R C -1.574 174.711 176.300 -0.025 0.000 1.032 207 R CA -1.236 54.844 56.100 -0.033 0.000 1.139 207 R CB 1.111 31.387 30.300 -0.040 0.000 1.400 207 R HN -0.266 7.738 8.270 -0.046 0.239 0.566 208 A N 0.000 122.805 122.820 -0.025 0.000 2.254 208 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 208 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 208 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 208 A HN 0.000 8.133 8.150 -0.029 0.000 0.486