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 2ver_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEcQVRVGDL TVAKTRGQLT DAAPIGPVTV QALGcNARQV ALKADTDNFE DATA SEQUENCE QGKFFLISDN NRDKLYVNIR PMDNSAWTTD NGVFYKNDVG SWGGTIGIYV DATA SEQUENCE DGQQTNTPPG NYTLTLTGGY WAKDNKQGFT PSGTTGTTKL TVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 4.361 4.350 0.019 0.000 0.291 1 E C 0.000 176.603 176.600 0.004 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 E N 0.504 120.715 120.200 0.018 0.000 2.437 2 E HA 0.222 4.548 4.350 -0.041 0.000 0.280 2 E C -1.574 175.052 176.600 0.044 0.000 1.044 2 E CA -0.800 55.606 56.400 0.012 0.000 0.826 2 E CB 2.256 31.988 29.700 0.055 0.000 1.358 2 E HN 0.266 8.644 8.360 0.031 0.000 0.459 3 c N 2.101 120.730 118.600 0.049 0.000 2.658 3 c HA 0.148 5.018 4.570 0.094 -0.244 0.376 3 c C 0.024 174.229 174.090 0.192 0.000 1.202 3 c CA -0.642 55.764 56.329 0.127 0.000 1.435 3 c CB -2.290 40.322 42.510 0.172 0.000 2.076 3 c HN 0.641 8.851 8.230 -0.033 0.000 0.569 4 Q N 4.974 124.860 119.800 0.145 0.000 2.314 4 Q HA 0.516 5.073 4.340 0.151 -0.126 0.259 4 Q C -0.998 175.092 176.000 0.150 0.000 0.951 4 Q CA -1.119 54.767 55.803 0.139 0.000 0.909 4 Q CB 2.015 30.814 28.738 0.102 0.000 1.236 4 Q HN 0.310 8.650 8.270 0.118 0.000 0.444 5 V N 5.442 125.453 119.914 0.161 0.000 2.384 5 V HA 0.267 4.656 4.120 0.190 -0.155 0.287 5 V C -1.309 174.868 176.094 0.137 0.000 1.020 5 V CA -1.014 61.393 62.300 0.178 0.000 0.850 5 V CB 1.380 33.335 31.823 0.219 0.000 0.987 5 V HN 0.862 9.146 8.190 0.156 0.000 0.436 6 R N 8.787 129.362 120.500 0.125 0.000 2.235 6 R HA 0.196 4.584 4.340 0.080 0.000 0.338 6 R C -1.969 174.383 176.300 0.085 0.000 1.087 6 R CA -0.992 55.163 56.100 0.091 0.000 0.948 6 R CB 0.312 30.655 30.300 0.073 0.000 1.099 6 R HN -0.096 8.257 8.270 0.138 0.000 0.483 7 V N 7.874 127.831 119.914 0.072 0.000 2.407 7 V HA 0.140 4.294 4.120 0.057 0.000 0.278 7 V C -0.488 175.624 176.094 0.030 0.000 1.037 7 V CA -1.548 60.783 62.300 0.052 0.000 0.900 7 V CB 0.876 32.727 31.823 0.047 0.000 0.983 7 V HN -0.550 7.683 8.190 0.071 0.000 0.459 8 G N 5.117 113.928 108.800 0.018 0.000 2.412 8 G HA2 0.114 4.077 3.960 0.004 0.000 0.318 8 G HA3 0.114 4.081 3.960 0.011 0.000 0.318 8 G C -1.312 173.585 174.900 -0.006 0.000 1.146 8 G CA -1.521 43.583 45.100 0.007 0.000 0.882 8 G HN 0.107 8.407 8.290 0.018 0.000 0.501 9 D N 1.548 121.945 120.400 -0.006 0.000 2.341 9 D HA -0.069 4.649 4.640 -0.017 -0.088 0.245 9 D C -0.725 175.563 176.300 -0.020 0.000 1.106 9 D CA 1.197 55.188 54.000 -0.013 0.000 0.905 9 D CB 0.867 41.662 40.800 -0.009 0.000 1.202 9 D HN 0.028 8.397 8.370 -0.002 0.000 0.426 10 L N 1.871 123.078 121.223 -0.026 0.000 2.543 10 L HA 0.290 4.614 4.340 -0.026 0.000 0.265 10 L C -1.543 175.309 176.870 -0.030 0.000 0.945 10 L CA -0.122 54.700 54.840 -0.031 0.000 0.869 10 L CB 3.764 45.798 42.059 -0.042 0.000 1.294 10 L HN -0.073 8.140 8.230 -0.028 0.000 0.405 11 T N 6.698 121.237 114.554 -0.025 0.000 2.770 11 T HA 0.590 5.126 4.350 -0.020 -0.198 0.283 11 T C -0.791 173.895 174.700 -0.022 0.000 0.988 11 T CA -0.527 61.561 62.100 -0.021 0.000 0.957 11 T CB 0.834 69.692 68.868 -0.016 0.000 0.930 11 T HN 0.182 8.408 8.240 -0.023 0.000 0.443 12 V N 5.805 125.706 119.914 -0.023 0.000 3.007 12 V HA 0.234 4.341 4.120 -0.022 0.000 0.311 12 V C -2.143 173.942 176.094 -0.015 0.000 1.120 12 V CA -1.748 60.538 62.300 -0.024 0.000 0.980 12 V CB 4.317 36.118 31.823 -0.037 0.000 1.033 12 V HN 0.221 8.399 8.190 -0.020 0.000 0.429 13 A N 4.033 126.845 122.820 -0.014 0.000 2.260 13 A HA 1.044 5.617 4.320 0.001 -0.252 0.312 13 A C -0.654 176.924 177.584 -0.009 0.000 1.321 13 A CA -1.006 51.027 52.037 -0.006 0.000 0.928 13 A CB 0.125 19.122 19.000 -0.006 0.000 1.158 13 A HN 0.237 8.377 8.150 -0.017 0.000 0.542 14 K N 3.019 123.417 120.400 -0.004 0.000 2.575 14 K HA 0.387 4.701 4.320 -0.010 0.000 0.279 14 K C -1.276 175.324 176.600 0.000 0.000 0.969 14 K CA -1.394 54.887 56.287 -0.010 0.000 0.868 14 K CB 2.935 35.418 32.500 -0.029 0.000 1.457 14 K HN 0.353 8.607 8.250 0.007 0.000 0.426 15 T N -0.303 114.248 114.554 -0.004 0.000 2.902 15 T HA 0.284 4.646 4.350 0.020 0.000 0.280 15 T C 1.363 176.052 174.700 -0.018 0.000 0.992 15 T CA -1.305 60.796 62.100 0.002 0.000 1.015 15 T CB 1.106 69.976 68.868 0.003 0.000 1.044 15 T HN 0.496 8.730 8.240 -0.009 0.000 0.520 16 R N 0.733 121.221 120.500 -0.021 0.000 2.276 16 R HA -0.085 4.212 4.340 -0.072 0.000 0.203 16 R C 2.017 178.298 176.300 -0.032 0.000 1.017 16 R CA 2.264 58.334 56.100 -0.050 0.000 1.010 16 R CB -0.284 29.975 30.300 -0.068 0.000 0.900 16 R HN 0.193 8.576 8.270 -0.002 -0.114 0.469 17 G N -2.485 106.305 108.800 -0.017 0.000 2.623 17 G HA2 -0.038 3.919 3.960 -0.005 0.000 0.214 17 G HA3 -0.038 3.916 3.960 -0.009 0.000 0.214 17 G C -0.050 174.844 174.900 -0.011 0.000 1.138 17 G CA 0.261 45.355 45.100 -0.010 0.000 0.794 17 G HN -0.484 7.919 8.290 -0.011 -0.120 0.535 18 Q N -0.461 119.329 119.800 -0.017 0.000 2.369 18 Q HA -0.111 4.222 4.340 -0.012 0.000 0.206 18 Q C 0.658 176.646 176.000 -0.020 0.000 0.963 18 Q CA 1.109 56.901 55.803 -0.018 0.000 0.894 18 Q CB 0.328 29.051 28.738 -0.024 0.000 0.965 18 Q HN -0.753 7.355 8.270 -0.019 0.150 0.475 19 L N -0.425 120.784 121.223 -0.024 0.000 2.391 19 L HA 0.185 4.512 4.340 -0.021 0.000 0.249 19 L C -0.799 176.074 176.870 0.004 0.000 1.308 19 L CA -1.021 53.808 54.840 -0.019 0.000 1.209 19 L CB -2.782 39.255 42.059 -0.036 0.000 1.401 19 L HN -0.712 7.345 8.230 -0.028 0.156 0.416 20 T N 3.360 117.922 114.554 0.013 0.000 2.863 20 T HA -0.028 4.331 4.350 0.015 0.000 0.299 20 T C -0.052 174.669 174.700 0.035 0.000 0.973 20 T CA 0.040 62.152 62.100 0.019 0.000 0.994 20 T CB 0.086 68.963 68.868 0.014 0.000 0.961 20 T HN -0.186 8.013 8.240 0.009 0.047 0.552 21 D N 8.627 129.049 120.400 0.037 0.000 4.508 21 D HA -0.524 4.140 4.640 0.040 0.000 0.178 21 D C -1.092 175.258 176.300 0.083 0.000 0.644 21 D CA 3.258 57.285 54.000 0.043 0.000 1.244 21 D CB -0.533 40.282 40.800 0.025 0.000 0.727 21 D HN -0.250 8.138 8.370 0.029 0.000 0.495 22 A N 1.742 124.614 122.820 0.086 0.000 2.394 22 A HA 0.238 4.759 4.320 0.334 0.000 0.333 22 A C -1.488 176.255 177.584 0.265 0.000 1.397 22 A CA -0.806 51.339 52.037 0.181 0.000 0.884 22 A CB 0.474 19.449 19.000 -0.042 0.000 1.147 22 A HN -0.196 7.985 8.150 0.053 0.000 0.505 23 A N 4.117 127.110 122.820 0.287 0.000 2.363 23 A HA 0.348 4.735 4.320 0.112 0.000 0.296 23 A C -2.718 174.792 177.584 -0.124 0.000 1.237 23 A CA -3.200 48.892 52.037 0.092 0.000 0.773 23 A CB 1.128 20.137 19.000 0.016 0.000 1.153 23 A HN -0.045 8.304 8.150 0.331 0.000 0.473 24 P HA 0.034 3.884 4.420 -0.949 0.000 0.271 24 P C -1.045 176.096 177.300 -0.265 0.000 1.380 24 P CA -0.371 62.484 63.100 -0.408 0.000 0.992 24 P CB -0.943 30.678 31.700 -0.132 0.000 1.230 25 I N 0.206 120.590 120.570 -0.311 0.000 2.191 25 I HA 0.198 4.283 4.170 -0.141 0.000 0.289 25 I C -0.994 175.020 176.117 -0.172 0.000 1.141 25 I CA -1.079 60.105 61.300 -0.193 0.000 1.430 25 I CB -2.175 35.722 38.000 -0.171 0.000 1.497 25 I HN -0.283 7.659 8.210 -0.447 0.000 0.636 26 G N 3.154 111.869 108.800 -0.142 0.000 3.444 26 G HA2 -0.216 3.679 3.960 -0.108 0.000 0.685 26 G HA3 -0.216 3.693 3.960 -0.084 0.000 0.685 26 G C -3.046 171.785 174.900 -0.116 0.000 1.145 26 G CA -0.933 44.100 45.100 -0.111 0.000 0.973 26 G HN -0.314 7.849 8.290 -0.133 0.047 0.525 27 P HA 0.323 4.813 4.420 -0.075 -0.116 0.292 27 P C -1.321 175.948 177.300 -0.051 0.000 1.326 27 P CA -1.261 61.800 63.100 -0.065 0.000 0.787 27 P CB 0.650 32.323 31.700 -0.046 0.000 0.903 28 V N 7.716 127.601 119.914 -0.048 0.000 2.333 28 V HA 0.210 4.313 4.120 -0.029 0.000 0.274 28 V C -0.693 175.399 176.094 -0.003 0.000 1.028 28 V CA -1.828 60.455 62.300 -0.028 0.000 0.851 28 V CB 0.101 31.904 31.823 -0.033 0.000 1.000 28 V HN 0.747 8.902 8.190 -0.060 0.000 0.456 29 T N 11.009 125.558 114.554 -0.008 0.000 2.840 29 T HA 0.043 4.564 4.350 -0.027 -0.187 0.276 29 T C -0.513 174.199 174.700 0.019 0.000 0.912 29 T CA 0.589 62.682 62.100 -0.012 0.000 1.116 29 T CB -1.362 67.491 68.868 -0.025 0.000 0.895 29 T HN 0.619 8.850 8.240 -0.015 0.000 0.570 30 V N 3.523 123.475 119.914 0.063 0.000 2.459 30 V HA 0.662 4.941 4.120 0.097 -0.101 0.295 30 V C -1.609 174.577 176.094 0.155 0.000 1.029 30 V CA -3.030 59.350 62.300 0.133 0.000 0.874 30 V CB 1.839 33.786 31.823 0.207 0.000 0.985 30 V HN 0.094 8.324 8.190 0.066 0.000 0.438 31 Q N 5.472 125.356 119.800 0.141 0.000 2.375 31 Q HA 0.732 5.345 4.340 0.145 -0.186 0.271 31 Q C -1.215 174.902 176.000 0.194 0.000 1.074 31 Q CA -1.366 54.519 55.803 0.137 0.000 0.808 31 Q CB 4.233 33.003 28.738 0.054 0.000 1.327 31 Q HN 0.422 8.766 8.270 0.123 0.000 0.441 32 A N 3.161 126.126 122.820 0.242 0.000 2.288 32 A HA 0.806 5.431 4.320 0.210 -0.179 0.320 32 A C -1.344 176.338 177.584 0.162 0.000 1.217 32 A CA -1.938 50.238 52.037 0.232 0.000 0.840 32 A CB 1.889 21.076 19.000 0.312 0.000 1.179 32 A HN 0.961 9.164 8.150 0.259 0.102 0.504 33 L N 4.898 126.198 121.223 0.129 0.000 2.276 33 L HA 0.232 4.622 4.340 0.084 0.000 0.286 33 L C 0.243 177.163 176.870 0.085 0.000 1.061 33 L CA -0.178 54.717 54.840 0.093 0.000 0.807 33 L CB 0.267 42.371 42.059 0.075 0.000 1.177 33 L HN 0.820 9.020 8.230 0.136 0.112 0.429 34 G N 2.436 111.276 108.800 0.067 0.000 2.499 34 G HA2 -0.369 3.611 3.960 0.033 0.000 0.232 34 G HA3 -0.369 3.610 3.960 0.032 0.000 0.232 34 G C -0.777 174.155 174.900 0.053 0.000 1.251 34 G CA -0.579 44.548 45.100 0.045 0.000 0.917 34 G HN 0.139 8.467 8.290 0.065 0.000 0.580 35 c N -1.240 117.373 118.600 0.021 0.000 3.873 35 c HA -0.321 4.234 4.570 -0.026 0.000 0.302 35 c C -0.093 174.016 174.090 0.032 0.000 1.266 35 c CA -0.082 56.260 56.329 0.021 0.000 2.185 35 c CB -2.749 39.805 42.510 0.072 0.000 1.380 35 c HN 0.512 8.737 8.230 -0.009 0.000 0.623 36 N N -0.525 118.183 118.700 0.013 0.000 2.333 36 N HA -0.209 4.552 4.740 0.036 0.000 0.178 36 N C 0.088 175.607 175.510 0.015 0.000 1.018 36 N CA 2.457 55.519 53.050 0.020 0.000 0.882 36 N CB 0.555 39.049 38.487 0.011 0.000 0.984 36 N HN 0.128 8.504 8.380 -0.005 0.000 0.434 37 A N -2.924 119.896 122.820 0.000 0.000 2.635 37 A HA 0.122 4.448 4.320 0.010 0.000 0.279 37 A C -1.334 176.250 177.584 -0.001 0.000 1.122 37 A CA -0.486 51.551 52.037 0.000 0.000 0.965 37 A CB 0.767 19.762 19.000 -0.008 0.000 1.221 37 A HN -0.056 8.086 8.150 -0.013 0.000 0.566 38 R N -1.373 119.126 120.500 -0.002 0.000 2.787 38 R HA 0.108 4.462 4.340 0.022 0.000 0.271 38 R C -0.764 175.568 176.300 0.054 0.000 0.993 38 R CA -1.284 54.823 56.100 0.013 0.000 0.993 38 R CB 2.166 32.432 30.300 -0.057 0.000 1.155 38 R HN -0.606 7.554 8.270 0.000 0.110 0.486 39 Q N 3.273 123.136 119.800 0.105 0.000 2.267 39 Q HA 0.167 4.504 4.340 -0.005 0.000 0.255 39 Q C -1.306 174.754 176.000 0.099 0.000 0.923 39 Q CA -0.643 55.206 55.803 0.077 0.000 0.925 39 Q CB 1.321 30.147 28.738 0.147 0.000 1.195 39 Q HN 0.179 8.535 8.270 0.143 0.000 0.417 40 V N 3.896 123.776 119.914 -0.056 0.000 2.583 40 V HA 0.076 4.398 4.120 0.162 -0.104 0.287 40 V C -1.216 174.839 176.094 -0.065 0.000 1.051 40 V CA -0.141 62.155 62.300 -0.007 0.000 1.010 40 V CB -0.249 31.569 31.823 -0.009 0.000 0.988 40 V HN 0.530 8.610 8.190 -0.183 0.000 0.478 41 A N 6.130 129.066 122.820 0.193 0.000 2.539 41 A HA 1.039 5.716 4.320 0.317 -0.167 0.296 41 A C -1.462 176.321 177.584 0.331 0.000 1.073 41 A CA -1.793 50.418 52.037 0.290 0.000 0.700 41 A CB 4.404 23.582 19.000 0.296 0.000 1.296 41 A HN 0.964 9.155 8.150 0.243 0.106 0.405 42 L N 1.744 123.192 121.223 0.375 0.000 2.322 42 L HA 0.562 5.155 4.340 0.209 -0.127 0.281 42 L C -1.227 175.754 176.870 0.185 0.000 1.014 42 L CA -0.946 54.055 54.840 0.268 0.000 0.815 42 L CB 2.415 44.631 42.059 0.262 0.000 1.247 42 L HN 1.018 9.416 8.230 0.470 0.113 0.421 43 K N 0.600 121.028 120.400 0.047 0.000 2.427 43 K HA 0.588 4.838 4.320 -0.118 0.000 0.252 43 K C -1.115 175.433 176.600 -0.086 0.000 0.931 43 K CA -2.172 54.012 56.287 -0.173 0.000 0.793 43 K CB 3.005 35.157 32.500 -0.581 0.000 1.211 43 K HN 0.921 9.208 8.250 0.061 0.000 0.426 44 A N 3.019 125.835 122.820 -0.007 0.000 2.322 44 A HA 0.260 4.748 4.320 0.063 -0.131 0.269 44 A C -0.833 176.749 177.584 -0.004 0.000 1.094 44 A CA -1.127 50.962 52.037 0.086 0.000 0.807 44 A CB 0.913 20.086 19.000 0.288 0.000 1.047 44 A HN 0.670 8.848 8.150 0.047 0.000 0.487 45 D N 0.013 120.432 120.400 0.031 0.000 2.390 45 D HA -0.167 4.487 4.640 0.023 0.000 0.236 45 D C 2.014 178.384 176.300 0.117 0.000 1.189 45 D CA 0.985 55.010 54.000 0.041 0.000 0.887 45 D CB 1.462 42.277 40.800 0.026 0.000 1.198 45 D HN 0.164 8.443 8.370 0.028 0.108 0.444 46 T N 2.272 116.905 114.554 0.133 0.000 2.977 46 T HA -0.215 4.455 4.350 0.345 -0.113 0.271 46 T C 0.287 175.088 174.700 0.168 0.000 1.105 46 T CA 1.786 64.012 62.100 0.211 0.000 1.116 46 T CB -0.055 68.916 68.868 0.171 0.000 0.878 46 T HN 0.330 8.627 8.240 0.095 0.000 0.509 47 D N -1.386 119.066 120.400 0.085 0.000 2.323 47 D HA -0.009 4.675 4.640 0.073 0.000 0.209 47 D C 0.330 176.578 176.300 -0.086 0.000 0.973 47 D CA 1.813 55.834 54.000 0.034 0.000 0.874 47 D CB 0.757 41.563 40.800 0.010 0.000 0.930 47 D HN -0.173 8.571 8.370 0.068 -0.333 0.521 48 N N -1.566 117.066 118.700 -0.112 0.000 2.170 48 N HA 0.065 4.230 4.740 -0.959 0.000 0.222 48 N C -2.367 173.056 175.510 -0.145 0.000 1.218 48 N CA 0.153 52.951 53.050 -0.419 0.000 0.889 48 N CB 2.964 41.300 38.487 -0.252 0.000 1.083 48 N HN -0.104 8.104 8.380 0.020 0.184 0.520 49 F N 0.824 120.783 119.950 0.015 0.000 2.579 49 F HA 0.892 5.862 4.527 0.335 -0.242 0.325 49 F C -2.654 173.317 175.800 0.286 0.000 1.162 49 F CA -1.905 56.224 58.000 0.216 0.000 0.946 49 F CB 3.399 42.482 39.000 0.140 0.000 1.211 49 F HN -0.530 7.736 8.300 0.245 0.181 0.447 50 E N 5.644 125.856 120.200 0.020 0.000 2.331 50 E HA 0.484 4.865 4.350 0.051 0.000 0.275 50 E C -0.792 175.689 176.600 -0.200 0.000 0.895 50 E CA -1.482 54.920 56.400 0.003 0.000 0.753 50 E CB 3.437 33.240 29.700 0.172 0.000 1.216 50 E HN 0.479 8.859 8.360 0.034 0.000 0.434 51 Q N 1.291 121.014 119.800 -0.128 0.000 2.457 51 Q HA -0.362 3.954 4.340 -0.040 0.000 0.283 51 Q C -0.110 175.764 176.000 -0.211 0.000 1.234 51 Q CA 0.432 56.169 55.803 -0.110 0.000 0.877 51 Q CB -1.427 27.270 28.738 -0.069 0.000 1.250 51 Q HN 0.990 9.240 8.270 -0.034 0.000 0.481 52 G N -6.758 101.783 108.800 -0.432 0.000 2.221 52 G HA2 -0.430 3.489 3.960 -0.068 0.000 0.265 52 G HA3 -0.430 3.398 3.960 -0.332 -0.067 0.265 52 G C -1.378 173.175 174.900 -0.579 0.000 1.041 52 G CA 0.408 45.254 45.100 -0.423 0.000 0.807 52 G HN 0.316 8.293 8.290 -0.489 0.020 0.502 53 K N -1.442 118.455 120.400 -0.837 0.000 2.464 53 K HA 0.807 5.077 4.320 -0.280 -0.118 0.253 53 K C -1.560 175.052 176.600 0.020 0.000 0.933 53 K CA -2.332 53.782 56.287 -0.288 0.000 0.801 53 K CB 2.969 35.470 32.500 0.001 0.000 1.271 53 K HN -0.544 6.916 8.250 -1.095 0.133 0.430 54 F N -1.170 118.984 119.950 0.340 0.000 2.443 54 F HA 0.992 5.963 4.527 0.437 -0.182 0.335 54 F C -1.365 174.717 175.800 0.470 0.000 1.104 54 F CA -2.745 55.515 58.000 0.433 0.000 1.013 54 F CB 2.236 41.468 39.000 0.386 0.000 1.136 54 F HN 0.182 8.694 8.300 0.353 0.000 0.470 55 F N -1.217 118.896 119.950 0.272 0.000 2.686 55 F HA 0.625 5.211 4.527 -0.020 -0.071 0.311 55 F C -2.609 173.167 175.800 -0.040 0.000 1.128 55 F CA -1.611 56.377 58.000 -0.020 0.000 0.946 55 F CB 3.320 42.089 39.000 -0.384 0.000 1.336 55 F HN 0.569 8.838 8.300 0.122 0.104 0.457 56 L N -5.382 115.792 121.223 -0.082 0.000 2.334 56 L HA 0.506 4.709 4.340 -0.228 0.000 0.275 56 L C -1.704 175.207 176.870 0.069 0.000 1.036 56 L CA -1.034 53.738 54.840 -0.113 0.000 0.807 56 L CB 1.812 43.820 42.059 -0.085 0.000 1.231 56 L HN 0.865 8.998 8.230 0.029 0.114 0.438 57 I N 0.506 121.127 120.570 0.085 0.000 2.785 57 I HA 0.826 5.362 4.170 0.315 -0.177 0.302 57 I C -1.152 175.111 176.117 0.243 0.000 1.069 57 I CA -2.874 58.559 61.300 0.222 0.000 1.045 57 I CB 4.507 42.602 38.000 0.159 0.000 1.236 57 I HN -0.369 7.842 8.210 0.002 0.000 0.429 58 S N 5.116 120.924 115.700 0.181 0.000 2.694 58 S HA 0.624 5.076 4.470 -0.362 -0.199 0.278 58 S C 1.681 176.227 174.600 -0.091 0.000 1.152 58 S CA -1.340 56.780 58.200 -0.134 0.000 1.010 58 S CB 1.368 64.440 63.200 -0.212 0.000 1.104 58 S HN -0.211 8.229 8.310 0.216 0.000 0.547 59 D N 0.960 121.270 120.400 -0.151 0.000 2.178 59 D HA -0.210 4.392 4.640 -0.065 0.000 0.202 59 D C 0.475 176.749 176.300 -0.043 0.000 0.974 59 D CA 3.174 57.123 54.000 -0.085 0.000 0.841 59 D CB -0.377 40.364 40.800 -0.097 0.000 0.953 59 D HN 0.481 8.702 8.370 -0.250 0.000 0.478 60 N N -3.297 115.379 118.700 -0.040 0.000 2.398 60 N HA -0.031 4.702 4.740 -0.011 0.000 0.188 60 N C -0.955 174.564 175.510 0.014 0.000 1.122 60 N CA -0.302 52.741 53.050 -0.011 0.000 0.866 60 N CB 0.223 38.703 38.487 -0.012 0.000 0.970 60 N HN -0.071 8.251 8.380 -0.065 0.019 0.462 61 N N -4.007 114.711 118.700 0.030 0.000 2.714 61 N HA -0.374 4.424 4.740 0.096 0.000 0.250 61 N C -1.047 174.503 175.510 0.066 0.000 1.117 61 N CA 1.668 54.758 53.050 0.066 0.000 0.719 61 N CB -1.307 37.217 38.487 0.062 0.000 1.081 61 N HN -0.270 7.925 8.380 0.015 0.194 0.557 62 R N -3.653 116.881 120.500 0.057 0.000 2.142 62 R HA 0.045 4.406 4.340 0.035 0.000 0.204 62 R C -0.043 176.292 176.300 0.058 0.000 1.059 62 R CA 0.989 57.117 56.100 0.046 0.000 1.055 62 R CB 0.737 31.057 30.300 0.033 0.000 0.976 62 R HN -0.277 7.991 8.270 0.053 0.034 0.483 63 D N 0.847 121.306 120.400 0.099 0.000 2.339 63 D HA 0.030 4.713 4.640 0.073 0.000 0.241 63 D C -1.465 174.917 176.300 0.138 0.000 1.183 63 D CA 0.070 54.144 54.000 0.124 0.000 0.859 63 D CB 0.686 41.614 40.800 0.213 0.000 1.067 63 D HN -0.465 7.968 8.370 0.105 0.000 0.484 64 K N 4.227 124.648 120.400 0.035 0.000 2.358 64 K HA 0.490 5.088 4.320 0.168 -0.177 0.260 64 K C -1.176 175.338 176.600 -0.144 0.000 0.956 64 K CA -1.446 54.830 56.287 -0.019 0.000 0.834 64 K CB 1.641 33.986 32.500 -0.258 0.000 1.102 64 K HN 0.078 8.328 8.250 -0.001 0.000 0.431 65 L N 5.094 126.248 121.223 -0.114 0.000 2.386 65 L HA 0.455 4.716 4.340 -0.131 0.000 0.271 65 L C -2.221 174.566 176.870 -0.138 0.000 0.993 65 L CA -1.468 53.284 54.840 -0.147 0.000 0.819 65 L CB 4.008 45.980 42.059 -0.145 0.000 1.294 65 L HN 0.373 8.617 8.230 0.023 0.000 0.414 66 Y N 3.855 124.220 120.300 0.108 0.000 2.313 66 Y HA 0.152 4.975 4.550 0.247 -0.125 0.332 66 Y C -0.483 175.442 175.900 0.041 0.000 1.071 66 Y CA -0.477 57.715 58.100 0.155 0.000 1.169 66 Y CB 0.958 39.530 38.460 0.187 0.000 1.192 66 Y HN 0.437 8.839 8.280 0.202 0.000 0.487 67 V N -1.601 118.344 119.914 0.052 0.000 2.709 67 V HA 0.486 4.688 4.120 -0.018 -0.092 0.308 67 V C -1.314 174.529 176.094 -0.419 0.000 1.062 67 V CA -2.074 60.148 62.300 -0.131 0.000 0.901 67 V CB 2.089 33.796 31.823 -0.193 0.000 1.003 67 V HN -0.337 7.873 8.190 0.034 0.000 0.425 68 N N 4.933 123.525 118.700 -0.179 0.000 2.421 68 N HA 0.282 4.813 4.740 -0.348 0.000 0.285 68 N C -0.873 174.480 175.510 -0.262 0.000 1.027 68 N CA -0.752 52.223 53.050 -0.124 0.000 0.918 68 N CB 2.860 41.519 38.487 0.287 0.000 1.152 68 N HN 0.746 9.012 8.380 -0.031 0.095 0.485 69 I N 3.539 123.842 120.570 -0.445 0.000 2.301 69 I HA 0.163 4.306 4.170 -0.334 -0.173 0.292 69 I C -0.250 175.301 176.117 -0.943 0.000 1.046 69 I CA -0.143 60.864 61.300 -0.489 0.000 1.282 69 I CB -0.650 37.145 38.000 -0.341 0.000 1.409 69 I HN 0.561 8.564 8.210 -0.345 0.000 0.484 70 R N 6.674 126.855 120.500 -0.532 0.000 2.854 70 R HA 0.676 4.340 4.340 -1.126 0.000 0.271 70 R C -3.094 173.007 176.300 -0.331 0.000 0.996 70 R CA -3.455 52.261 56.100 -0.640 0.000 0.961 70 R CB 1.425 31.425 30.300 -0.499 0.000 1.182 70 R HN 0.290 8.511 8.270 -0.081 0.000 0.479 71 P HA 0.028 4.467 4.420 -0.169 -0.121 0.275 71 P C -0.111 177.202 177.300 0.022 0.000 1.228 71 P CA -0.340 62.633 63.100 -0.212 0.000 0.786 71 P CB 0.774 32.344 31.700 -0.216 0.000 0.927 72 M N 4.759 124.419 119.600 0.100 0.000 3.709 72 M HA -0.227 4.366 4.480 0.188 0.000 0.197 72 M C -0.724 175.627 176.300 0.086 0.000 1.511 72 M CA -0.144 55.225 55.300 0.115 0.000 1.688 72 M CB -1.430 31.213 32.600 0.072 0.000 1.109 72 M HN 0.412 8.670 8.290 0.118 0.103 0.561 73 D N -0.815 119.625 120.400 0.067 0.000 2.772 73 D HA -0.319 4.349 4.640 0.047 0.000 0.233 73 D C -0.767 175.589 176.300 0.093 0.000 1.143 73 D CA 1.262 55.298 54.000 0.060 0.000 0.700 73 D CB -0.813 40.012 40.800 0.041 0.000 1.076 73 D HN 0.344 8.659 8.370 0.042 0.080 0.430 74 N N -2.458 116.334 118.700 0.154 0.000 2.482 74 N HA -0.110 4.697 4.740 0.111 0.000 0.179 74 N C -0.844 174.846 175.510 0.299 0.000 1.039 74 N CA 1.426 54.591 53.050 0.191 0.000 0.884 74 N CB 1.176 39.779 38.487 0.193 0.000 1.113 74 N HN 0.359 8.821 8.380 0.168 0.019 0.440 75 S N -2.275 113.662 115.700 0.395 0.000 2.752 75 S HA 0.093 4.765 4.470 0.336 0.000 0.284 75 S C -1.622 173.194 174.600 0.360 0.000 1.189 75 S CA -0.920 57.551 58.200 0.452 0.000 0.835 75 S CB 2.528 66.236 63.200 0.845 0.000 1.192 75 S HN -0.862 7.647 8.310 0.333 0.000 0.506 76 A N 2.402 125.430 122.820 0.347 0.000 2.258 76 A HA 0.290 4.747 4.320 0.228 0.000 0.316 76 A C -1.740 176.039 177.584 0.325 0.000 1.279 76 A CA -0.418 51.774 52.037 0.259 0.000 0.876 76 A CB 0.785 19.860 19.000 0.125 0.000 1.170 76 A HN 0.280 8.627 8.150 0.327 0.000 0.520 77 W N 1.236 122.522 121.300 -0.023 0.000 2.666 77 W HA 0.196 4.774 4.660 -0.136 0.000 0.334 77 W C -0.723 175.682 176.519 -0.189 0.000 1.051 77 W CA -1.829 55.483 57.345 -0.055 0.000 1.224 77 W CB 2.416 31.944 29.460 0.114 0.000 1.405 77 W HN 0.270 8.695 8.180 0.409 0.000 0.513 78 T N 5.654 119.996 114.554 -0.353 0.000 2.799 78 T HA -0.030 4.043 4.350 -0.462 0.000 0.296 78 T C -0.053 173.959 174.700 -1.147 0.000 0.947 78 T CA 1.002 62.686 62.100 -0.695 0.000 1.141 78 T CB 0.582 68.832 68.868 -1.029 0.000 0.891 78 T HN 0.681 8.546 8.240 -0.449 0.106 0.533 79 T N 5.513 119.488 114.554 -0.965 0.000 2.794 79 T HA -0.069 2.529 4.350 -2.921 0.000 0.296 79 T C -0.700 173.554 174.700 -0.744 0.000 0.949 79 T CA 0.333 61.698 62.100 -1.225 0.000 1.101 79 T CB 1.104 69.755 68.868 -0.363 0.000 0.905 79 T HN 0.258 8.157 8.240 -0.568 0.000 0.516 80 D N 5.387 125.384 120.400 -0.672 0.000 2.732 80 D HA 0.163 4.639 4.640 -0.273 0.000 0.229 80 D C -1.562 174.626 176.300 -0.188 0.000 1.152 80 D CA -1.044 52.751 54.000 -0.343 0.000 0.854 80 D CB 3.304 43.900 40.800 -0.340 0.000 1.590 80 D HN -0.078 7.741 8.370 -0.919 0.000 0.468 81 N N 0.334 118.935 118.700 -0.165 0.000 2.521 81 N HA -0.192 4.644 4.740 0.161 0.000 0.188 81 N C 0.083 175.288 175.510 -0.509 0.000 1.146 81 N CA 0.854 53.832 53.050 -0.121 0.000 0.893 81 N CB 0.305 38.727 38.487 -0.108 0.000 0.975 81 N HN 0.323 8.610 8.380 -0.155 0.000 0.451 82 G N -2.791 105.601 108.800 -0.680 0.000 2.754 82 G HA2 0.302 4.302 3.960 -0.161 0.000 0.205 82 G HA3 0.302 3.931 3.960 -0.710 -0.095 0.205 82 G C -2.109 172.441 174.900 -0.582 0.000 1.213 82 G CA 0.549 45.295 45.100 -0.589 0.000 0.616 82 G HN -0.120 8.040 8.290 -0.468 -0.151 0.900 83 V N 0.888 120.611 119.914 -0.317 0.000 2.483 83 V HA 0.513 4.714 4.120 -0.112 -0.148 0.297 83 V C -1.696 174.397 176.094 -0.002 0.000 1.027 83 V CA -1.047 61.167 62.300 -0.143 0.000 0.855 83 V CB 1.968 33.731 31.823 -0.099 0.000 0.995 83 V HN -0.407 7.964 8.190 -0.248 -0.330 0.424 84 F N 8.803 128.817 119.950 0.107 0.000 2.404 84 F HA 0.244 4.886 4.527 -0.017 -0.125 0.345 84 F C -1.467 174.472 175.800 0.231 0.000 1.110 84 F CA -1.095 56.998 58.000 0.155 0.000 1.130 84 F CB 3.047 42.225 39.000 0.297 0.000 1.129 84 F HN 0.210 8.781 8.300 0.451 0.000 0.500 85 Y N 1.148 121.409 120.300 -0.065 0.000 2.552 85 Y HA 0.824 5.336 4.550 -0.309 -0.148 0.337 85 Y C -2.595 172.971 175.900 -0.557 0.000 1.094 85 Y CA -2.602 55.294 58.100 -0.340 0.000 1.028 85 Y CB 3.195 41.326 38.460 -0.549 0.000 1.321 85 Y HN 0.534 8.426 8.280 -0.646 0.000 0.456 86 K N -0.168 119.662 120.400 -0.950 0.000 2.130 86 K HA 0.274 4.187 4.320 -0.678 0.000 0.268 86 K C -1.324 175.038 176.600 -0.398 0.000 0.983 86 K CA -1.413 54.332 56.287 -0.903 0.000 0.893 86 K CB 1.469 33.040 32.500 -1.549 0.000 1.066 86 K HN -0.338 7.202 8.250 -1.184 0.000 0.450 87 N N 0.732 119.276 118.700 -0.260 0.000 2.354 87 N HA -0.073 4.892 4.740 -0.019 -0.237 0.179 87 N C -0.166 175.300 175.510 -0.073 0.000 1.021 87 N CA 0.942 53.933 53.050 -0.099 0.000 0.887 87 N CB 0.725 39.164 38.487 -0.080 0.000 0.974 87 N HN 0.366 8.575 8.380 -0.286 0.000 0.437 88 D N -0.255 120.083 120.400 -0.104 0.000 2.425 88 D HA -0.018 4.615 4.640 -0.011 0.000 0.247 88 D C 0.123 176.406 176.300 -0.028 0.000 1.147 88 D CA 1.538 55.514 54.000 -0.039 0.000 0.879 88 D CB 0.977 41.776 40.800 -0.001 0.000 1.179 88 D HN -0.046 8.199 8.370 -0.162 0.027 0.456 89 V N -1.224 118.695 119.914 0.009 0.000 3.083 89 V HA 0.047 4.175 4.120 0.013 0.000 0.306 89 V C 0.506 176.630 176.094 0.050 0.000 1.077 89 V CA -1.058 61.256 62.300 0.023 0.000 1.073 89 V CB 1.143 32.980 31.823 0.024 0.000 1.081 89 V HN -0.030 8.170 8.190 0.015 0.000 0.474 90 G N 1.843 110.678 108.800 0.058 0.000 2.629 90 G HA2 -0.225 3.787 3.960 0.087 0.000 0.686 90 G HA3 -0.225 3.806 3.960 0.065 -0.032 0.686 90 G C -0.503 174.474 174.900 0.128 0.000 1.232 90 G CA -0.781 44.368 45.100 0.082 0.000 0.803 90 G HN -0.130 8.187 8.290 0.045 0.000 0.638 91 S N 0.685 116.466 115.700 0.135 0.000 2.598 91 S HA -0.197 4.390 4.470 0.196 0.000 0.256 91 S C -0.194 174.592 174.600 0.309 0.000 1.350 91 S CA 1.740 60.053 58.200 0.188 0.000 0.984 91 S CB 0.798 64.078 63.200 0.132 0.000 0.930 91 S HN 0.245 8.616 8.310 0.102 0.000 0.577 92 W N 0.550 121.929 121.300 0.132 0.000 3.022 92 W HA 0.181 4.938 4.660 0.161 0.000 0.335 92 W C -2.031 174.579 176.519 0.153 0.000 1.133 92 W CA 0.334 57.788 57.345 0.182 0.000 1.219 92 W CB 3.619 33.272 29.460 0.322 0.000 1.409 92 W HN -0.138 8.267 8.180 0.375 0.000 0.507 93 G N 3.224 111.690 108.800 -0.557 0.000 2.824 93 G HA2 0.441 4.231 3.960 -0.283 0.000 0.288 93 G HA3 0.441 4.409 3.960 -0.265 -0.166 0.288 93 G C -2.120 172.272 174.900 -0.846 0.000 1.554 93 G CA -0.122 44.685 45.100 -0.489 0.000 1.107 93 G HN -0.105 7.587 8.290 -0.997 0.000 0.566 94 G N 2.628 110.802 108.800 -1.045 0.000 2.772 94 G HA2 0.608 3.864 3.960 -1.174 0.000 0.284 94 G HA3 0.608 4.267 3.960 -0.502 0.000 0.284 94 G C -2.492 172.212 174.900 -0.327 0.000 1.217 94 G CA 0.275 44.886 45.100 -0.814 0.000 0.831 94 G HN 0.089 7.881 8.290 -0.831 0.000 0.523 95 T N 0.655 115.145 114.554 -0.106 0.000 2.812 95 T HA 0.833 5.440 4.350 0.019 -0.245 0.282 95 T C -0.361 174.413 174.700 0.123 0.000 0.990 95 T CA -1.585 60.530 62.100 0.025 0.000 0.960 95 T CB 1.942 70.802 68.868 -0.015 0.000 0.948 95 T HN 0.274 8.784 8.240 -0.102 -0.331 0.438 96 I N -0.911 119.697 120.570 0.063 0.000 2.607 96 I HA 0.766 5.005 4.170 -0.055 -0.102 0.305 96 I C -1.754 174.296 176.117 -0.112 0.000 0.995 96 I CA -2.900 58.367 61.300 -0.055 0.000 1.148 96 I CB 2.699 40.601 38.000 -0.165 0.000 1.323 96 I HN 0.786 9.024 8.210 0.047 0.000 0.461 97 G N 0.860 109.559 108.800 -0.167 0.000 2.619 97 G HA2 0.555 4.226 3.960 -0.481 0.000 0.296 97 G HA3 0.555 4.471 3.960 -0.294 -0.132 0.296 97 G C -2.606 171.985 174.900 -0.516 0.000 1.334 97 G CA -1.695 43.188 45.100 -0.362 0.000 0.934 97 G HN 0.715 8.938 8.290 -0.111 0.000 0.476 98 I N 0.895 121.134 120.570 -0.552 0.000 2.325 98 I HA 0.140 4.104 4.170 -0.343 0.000 0.291 98 I C -1.124 174.650 176.117 -0.572 0.000 1.019 98 I CA -0.070 60.965 61.300 -0.442 0.000 1.302 98 I CB 0.139 37.961 38.000 -0.297 0.000 1.401 98 I HN 0.398 8.317 8.210 -0.485 0.000 0.485 99 Y N 6.965 127.158 120.300 -0.178 0.000 2.393 99 Y HA 0.273 4.762 4.550 -0.101 0.000 0.341 99 Y C -0.901 174.942 175.900 -0.095 0.000 0.988 99 Y CA -1.490 56.538 58.100 -0.120 0.000 1.078 99 Y CB 2.903 41.299 38.460 -0.107 0.000 1.203 99 Y HN 0.871 9.109 8.280 -0.070 0.000 0.453 100 V N 2.667 122.622 119.914 0.069 0.000 2.649 100 V HA -0.108 4.021 4.120 0.014 0.000 0.292 100 V C -0.753 175.389 176.094 0.079 0.000 1.055 100 V CA -0.368 61.955 62.300 0.039 0.000 1.023 100 V CB 1.673 33.498 31.823 0.003 0.000 0.992 100 V HN 0.430 8.663 8.190 0.072 0.000 0.480 101 D N 8.384 128.841 120.400 0.095 0.000 2.393 101 D HA 0.041 4.736 4.640 0.093 0.000 0.232 101 D C -0.151 176.195 176.300 0.076 0.000 1.192 101 D CA -0.433 53.628 54.000 0.102 0.000 0.882 101 D CB 0.080 40.965 40.800 0.142 0.000 1.038 101 D HN -0.298 8.132 8.370 0.101 0.000 0.499 102 G N 4.784 113.616 108.800 0.054 0.000 2.862 102 G HA2 -0.222 3.761 3.960 0.039 0.000 0.686 102 G HA3 -0.222 3.756 3.960 0.030 0.000 0.686 102 G C -0.991 173.928 174.900 0.032 0.000 1.134 102 G CA -0.474 44.649 45.100 0.038 0.000 0.791 102 G HN -0.469 7.853 8.290 0.053 0.000 0.592 103 Q N 2.034 121.847 119.800 0.022 0.000 2.286 103 Q HA -0.317 4.031 4.340 0.014 0.000 0.290 103 Q C 0.332 176.338 176.000 0.011 0.000 1.049 103 Q CA -0.017 55.795 55.803 0.015 0.000 0.923 103 Q CB -0.064 28.681 28.738 0.012 0.000 1.183 103 Q HN 0.113 8.396 8.270 0.021 0.000 0.383 104 Q N 4.463 124.264 119.800 0.001 0.000 2.432 104 Q HA -0.142 4.200 4.340 0.003 0.000 0.205 104 Q C -0.230 175.768 176.000 -0.002 0.000 0.945 104 Q CA 0.625 56.425 55.803 -0.005 0.000 0.924 104 Q CB 0.456 29.177 28.738 -0.029 0.000 1.016 104 Q HN 0.673 8.941 8.270 -0.003 0.000 0.503 105 T N -5.535 109.019 114.554 0.000 0.000 4.712 105 T HA -0.377 3.975 4.350 0.003 0.000 0.304 105 T C -1.038 173.663 174.700 0.002 0.000 1.250 105 T CA 0.969 63.071 62.100 0.003 0.000 2.371 105 T CB -1.362 67.509 68.868 0.006 0.000 1.829 105 T HN 0.144 8.337 8.240 0.000 0.047 0.953 106 N N -0.941 117.758 118.700 -0.003 0.000 2.727 106 N HA -0.332 4.364 4.740 -0.007 0.039 0.251 106 N C -1.133 174.382 175.510 0.010 0.000 1.040 106 N CA 1.065 54.115 53.050 0.000 0.000 0.712 106 N CB -0.517 37.972 38.487 0.004 0.000 0.912 106 N HN 0.048 8.376 8.380 -0.008 0.048 0.545 107 T N 1.778 116.337 114.554 0.008 0.000 2.902 107 T HA 0.045 4.409 4.350 0.023 0.000 0.301 107 T C -1.655 173.073 174.700 0.047 0.000 1.012 107 T CA -0.152 61.961 62.100 0.023 0.000 1.151 107 T CB -0.406 68.474 68.868 0.019 0.000 0.946 107 T HN -0.575 7.663 8.240 -0.004 0.000 0.542 108 P HA -0.084 4.368 4.420 0.054 0.000 0.243 108 P C -2.093 175.280 177.300 0.123 0.000 1.107 108 P CA -0.061 63.078 63.100 0.066 0.000 0.848 108 P CB -0.702 31.027 31.700 0.049 0.000 0.771 109 P HA 0.302 5.056 4.420 0.556 0.000 0.328 109 P C -0.697 176.679 177.300 0.126 0.000 1.305 109 P CA -1.922 61.363 63.100 0.309 0.000 0.745 109 P CB 1.718 33.595 31.700 0.294 0.000 1.462 110 G N -1.870 106.953 108.800 0.040 0.000 3.249 110 G HA2 -0.117 3.715 3.960 -0.214 0.000 0.124 110 G HA3 -0.117 3.811 3.960 -0.054 0.000 0.124 110 G C -2.316 172.462 174.900 -0.204 0.000 1.128 110 G CA 0.997 46.015 45.100 -0.137 0.000 1.461 110 G HN 0.206 8.659 8.290 0.273 0.000 0.683 111 N N 2.927 121.350 118.700 -0.461 0.000 2.480 111 N HA 0.630 5.443 4.740 -0.140 -0.157 0.289 111 N C -1.919 173.292 175.510 -0.498 0.000 1.073 111 N CA -0.298 52.563 53.050 -0.316 0.000 0.885 111 N CB 2.319 40.694 38.487 -0.185 0.000 1.421 111 N HN -0.256 7.729 8.380 -0.659 0.000 0.503 112 Y N 4.524 124.807 120.300 -0.029 0.000 2.350 112 Y HA 0.562 5.274 4.550 -0.033 -0.181 0.338 112 Y C -0.694 175.176 175.900 -0.050 0.000 0.961 112 Y CA -1.839 56.239 58.100 -0.038 0.000 1.100 112 Y CB 3.457 41.894 38.460 -0.039 0.000 1.179 112 Y HN 0.839 9.181 8.280 0.103 0.000 0.454 113 T N 5.385 119.981 114.554 0.070 0.000 2.779 113 T HA 0.493 4.983 4.350 0.012 -0.132 0.280 113 T C -1.069 173.617 174.700 -0.023 0.000 0.987 113 T CA -0.359 61.748 62.100 0.011 0.000 0.966 113 T CB 0.752 69.612 68.868 -0.013 0.000 0.933 113 T HN 0.069 8.345 8.240 0.060 0.000 0.442 114 L N 3.558 124.757 121.223 -0.040 0.000 2.377 114 L HA 0.530 4.969 4.340 -0.105 -0.162 0.270 114 L C -1.606 175.229 176.870 -0.059 0.000 0.991 114 L CA -1.340 53.454 54.840 -0.077 0.000 0.851 114 L CB 0.733 42.732 42.059 -0.100 0.000 1.218 114 L HN 0.991 9.204 8.230 -0.029 0.000 0.420 115 T N 6.300 120.825 114.554 -0.048 0.000 2.729 115 T HA 0.083 4.540 4.350 -0.023 -0.120 0.296 115 T C -0.668 174.026 174.700 -0.011 0.000 0.928 115 T CA 0.914 63.000 62.100 -0.024 0.000 1.045 115 T CB 0.114 68.975 68.868 -0.013 0.000 0.902 115 T HN 0.092 8.571 8.240 -0.061 -0.275 0.500 116 L N 8.345 129.563 121.223 -0.009 0.000 2.313 116 L HA 0.288 4.644 4.340 0.027 0.000 0.283 116 L C -1.396 175.487 176.870 0.022 0.000 1.013 116 L CA -1.049 53.796 54.840 0.009 0.000 0.816 116 L CB 1.085 43.136 42.059 -0.013 0.000 1.236 116 L HN 1.090 9.202 8.230 -0.016 0.108 0.419 117 T N 4.670 119.242 114.554 0.031 0.000 2.807 117 T HA 0.355 4.732 4.350 0.044 0.000 0.279 117 T C -0.368 174.374 174.700 0.070 0.000 0.993 117 T CA -0.910 61.215 62.100 0.042 0.000 0.970 117 T CB 1.806 70.692 68.868 0.030 0.000 0.950 117 T HN 0.952 9.091 8.240 0.027 0.118 0.441 118 G N 2.902 111.758 108.800 0.093 0.000 2.477 118 G HA2 0.739 4.791 3.960 0.154 0.000 0.304 118 G HA3 0.739 4.903 3.960 0.158 -0.109 0.304 118 G C -1.912 173.071 174.900 0.138 0.000 1.175 118 G CA -1.719 43.464 45.100 0.138 0.000 0.907 118 G HN -0.370 7.970 8.290 0.083 0.000 0.509 119 G N -1.161 107.745 108.800 0.177 0.000 2.356 119 G HA2 0.304 4.559 3.960 0.085 0.000 0.281 119 G HA3 0.304 4.522 3.960 0.204 -0.136 0.281 119 G C -2.551 172.492 174.900 0.238 0.000 1.246 119 G CA 0.646 45.848 45.100 0.170 0.000 0.889 119 G HN -0.248 8.172 8.290 0.216 0.000 0.486 120 Y N -3.330 117.061 120.300 0.152 0.000 2.631 120 Y HA 0.958 5.707 4.550 0.157 -0.106 0.328 120 Y C -2.385 173.645 175.900 0.215 0.000 1.118 120 Y CA -3.101 55.090 58.100 0.151 0.000 1.206 120 Y CB 3.564 42.078 38.460 0.090 0.000 1.337 120 Y HN 0.114 8.305 8.280 -0.147 0.000 0.515 121 W N -0.242 121.145 121.300 0.147 0.000 2.936 121 W HA 0.560 5.313 4.660 -0.074 -0.137 0.338 121 W C -2.800 173.736 176.519 0.028 0.000 1.121 121 W CA -1.641 55.681 57.345 -0.037 0.000 1.209 121 W CB 4.714 34.010 29.460 -0.274 0.000 1.420 121 W HN 0.437 8.918 8.180 0.503 0.000 0.516 122 A N 5.091 127.507 122.820 -0.673 0.000 2.331 122 A HA 0.455 4.702 4.320 -0.122 0.000 0.320 122 A C -1.482 175.753 177.584 -0.582 0.000 1.138 122 A CA -1.423 50.363 52.037 -0.419 0.000 0.790 122 A CB 2.556 21.394 19.000 -0.270 0.000 1.206 122 A HN 0.523 7.848 8.150 -1.203 0.103 0.470 123 K N 0.682 120.987 120.400 -0.158 0.000 1.795 123 K HA -0.377 3.973 4.320 0.051 0.000 0.138 123 K C -2.099 174.653 176.600 0.253 0.000 1.027 123 K CA 2.135 58.417 56.287 -0.009 0.000 0.303 123 K CB -0.379 32.075 32.500 -0.076 0.000 0.699 123 K HN 0.626 8.840 8.250 -0.059 0.000 0.789 124 D N -2.799 117.753 120.400 0.253 0.000 2.766 124 D HA 0.044 5.336 4.640 1.087 0.000 0.244 124 D C -0.163 176.374 176.300 0.395 0.000 1.198 124 D CA -0.209 54.124 54.000 0.555 0.000 0.739 124 D CB 2.634 43.663 40.800 0.382 0.000 1.379 124 D HN -0.097 8.310 8.370 0.062 0.000 0.437 125 N N 0.247 119.281 118.700 0.557 0.000 2.624 125 N HA -0.507 4.445 4.740 0.354 0.000 0.222 125 N C 0.400 176.053 175.510 0.240 0.000 0.908 125 N CA 3.287 56.538 53.050 0.336 0.000 1.919 125 N CB -0.762 37.834 38.487 0.182 0.000 0.893 125 N HN 0.438 9.284 8.380 0.777 0.000 0.549 126 K N -0.428 120.034 120.400 0.103 0.000 2.442 126 K HA -0.229 4.099 4.320 0.013 0.000 0.198 126 K C 0.008 176.557 176.600 -0.085 0.000 1.044 126 K CA 1.134 57.404 56.287 -0.028 0.000 0.948 126 K CB 0.220 32.653 32.500 -0.112 0.000 0.762 126 K HN -0.042 8.132 8.250 0.102 0.138 0.472 127 Q N -5.076 114.660 119.800 -0.108 0.000 2.493 127 Q HA -0.219 4.239 4.340 0.198 0.000 0.278 127 Q C -0.565 175.178 176.000 -0.428 0.000 1.216 127 Q CA 0.052 55.839 55.803 -0.027 0.000 0.875 127 Q CB -1.757 27.164 28.738 0.306 0.000 1.262 127 Q HN -0.055 8.148 8.270 -0.001 0.067 0.468 128 G N -0.904 107.336 108.800 -0.933 0.000 3.343 128 G HA2 0.158 3.699 3.960 -0.698 0.000 0.264 128 G HA3 0.158 3.758 3.960 -0.599 0.000 0.264 128 G C -2.031 172.418 174.900 -0.751 0.000 0.884 128 G CA -0.514 44.127 45.100 -0.765 0.000 1.916 128 G HN 0.247 7.755 8.290 -1.304 0.000 0.618 129 F N 0.265 119.915 119.950 -0.499 0.000 2.458 129 F HA 0.842 5.308 4.527 -0.333 -0.139 0.330 129 F C -1.073 174.514 175.800 -0.355 0.000 1.082 129 F CA -3.644 54.172 58.000 -0.306 0.000 0.995 129 F CB 2.185 41.187 39.000 0.002 0.000 1.170 129 F HN -0.403 7.317 8.300 -0.884 0.049 0.478 130 T N 2.822 117.161 114.554 -0.358 0.000 2.949 130 T HA 0.382 4.560 4.350 -0.288 0.000 0.300 130 T C -2.733 171.817 174.700 -0.251 0.000 0.988 130 T CA -2.337 59.500 62.100 -0.439 0.000 0.993 130 T CB 0.773 69.170 68.868 -0.785 0.000 0.984 130 T HN 0.507 8.511 8.240 -0.394 0.000 0.442 131 P HA 0.274 4.878 4.420 0.047 -0.156 0.279 131 P C -1.339 175.980 177.300 0.032 0.000 1.318 131 P CA -0.871 62.242 63.100 0.023 0.000 0.819 131 P CB -0.262 31.466 31.700 0.048 0.000 0.927 132 S N 5.526 121.270 115.700 0.075 0.000 2.552 132 S HA 0.187 4.708 4.470 0.085 0.000 0.314 132 S C -0.877 173.794 174.600 0.117 0.000 1.099 132 S CA -1.159 57.108 58.200 0.112 0.000 1.070 132 S CB 2.598 65.912 63.200 0.191 0.000 0.998 132 S HN -0.363 8.000 8.310 0.089 0.000 0.474 133 G N 3.211 112.066 108.800 0.092 0.000 2.254 133 G HA2 -0.185 4.066 3.960 0.102 0.000 0.193 133 G HA3 -0.185 3.824 3.960 0.082 0.000 0.193 133 G C -1.729 173.212 174.900 0.068 0.000 1.233 133 G CA -0.138 45.014 45.100 0.087 0.000 1.290 133 G HN 0.179 8.516 8.290 0.078 0.000 0.517 134 T N 5.340 119.935 114.554 0.069 0.000 2.885 134 T HA 0.350 4.727 4.350 0.046 0.000 0.285 134 T C -1.085 173.645 174.700 0.051 0.000 1.019 134 T CA -0.779 61.353 62.100 0.053 0.000 1.010 134 T CB 2.358 71.255 68.868 0.049 0.000 1.022 134 T HN 0.429 8.608 8.240 0.082 0.110 0.466 135 T N 4.304 118.881 114.554 0.038 0.000 2.829 135 T HA 0.193 4.656 4.350 0.037 -0.091 0.282 135 T C -0.197 174.515 174.700 0.021 0.000 0.990 135 T CA -1.170 60.948 62.100 0.031 0.000 1.028 135 T CB 1.419 70.302 68.868 0.025 0.000 0.951 135 T HN 0.267 8.527 8.240 0.033 0.000 0.460 136 G N 7.299 116.108 108.800 0.015 0.000 2.437 136 G HA2 0.400 4.456 3.960 0.001 0.000 0.315 136 G HA3 0.400 4.362 3.960 0.004 0.000 0.315 136 G C -1.567 173.327 174.900 -0.010 0.000 1.210 136 G CA -0.856 44.246 45.100 0.002 0.000 0.943 136 G HN 0.946 9.143 8.290 0.018 0.104 0.471 137 T N 9.558 124.105 114.554 -0.011 0.000 2.747 137 T HA 0.185 4.642 4.350 -0.021 -0.120 0.301 137 T C -0.460 174.224 174.700 -0.026 0.000 0.952 137 T CA -0.437 61.652 62.100 -0.018 0.000 0.983 137 T CB -0.018 68.842 68.868 -0.013 0.000 0.930 137 T HN 0.486 9.075 8.240 -0.007 -0.353 0.494 138 T N 10.296 124.828 114.554 -0.037 0.000 2.771 138 T HA 0.290 4.784 4.350 -0.040 -0.168 0.291 138 T C -1.509 173.172 174.700 -0.031 0.000 0.954 138 T CA 0.836 62.910 62.100 -0.044 0.000 1.045 138 T CB 0.918 69.744 68.868 -0.069 0.000 0.917 138 T HN 0.875 9.090 8.240 -0.042 0.000 0.484 139 K N 8.208 128.595 120.400 -0.021 0.000 2.235 139 K HA 0.682 5.162 4.320 0.007 -0.156 0.266 139 K C -2.260 174.345 176.600 0.008 0.000 0.980 139 K CA -1.676 54.609 56.287 -0.003 0.000 0.849 139 K CB 2.476 34.972 32.500 -0.007 0.000 1.098 139 K HN 0.893 9.018 8.250 -0.026 0.109 0.445 140 L N 9.687 130.940 121.223 0.050 0.000 2.264 140 L HA 0.507 4.862 4.340 0.026 0.000 0.287 140 L C -1.954 174.982 176.870 0.111 0.000 1.039 140 L CA -0.945 53.940 54.840 0.075 0.000 0.829 140 L CB 2.068 44.184 42.059 0.096 0.000 1.211 140 L HN 1.118 9.285 8.230 0.077 0.109 0.427 141 T N 9.818 124.405 114.554 0.055 0.000 2.807 141 T HA 0.535 5.074 4.350 0.043 -0.163 0.279 141 T C -1.697 173.026 174.700 0.039 0.000 0.993 141 T CA -1.063 61.060 62.100 0.038 0.000 0.970 141 T CB 2.157 71.029 68.868 0.007 0.000 0.950 141 T HN 0.560 8.818 8.240 0.030 0.000 0.441 142 V N 6.555 126.495 119.914 0.043 0.000 2.432 142 V HA 0.081 4.358 4.120 0.034 -0.137 0.275 142 V C -1.370 174.732 176.094 0.015 0.000 1.043 142 V CA -1.652 60.670 62.300 0.036 0.000 0.925 142 V CB 0.501 32.356 31.823 0.054 0.000 0.985 142 V HN -0.223 7.990 8.190 0.039 0.000 0.466 143 T N 0.000 114.559 114.554 0.009 0.000 3.816 143 T HA 0.000 4.351 4.350 0.002 0.000 0.228 143 T CA 0.000 62.101 62.100 0.002 0.000 1.349 143 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 143 T HN 0.000 8.246 8.240 0.010 0.000 0.658