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 2kfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTDMNPDIEK DQTSDEVTVE TXSVFRADFL SELDAPAQAG TESAVSGVEG DATA SEQUENCE LPPGSALLVV KRGPNAGSRF LLDQAITSAG RHPDSDIFLD DVTVSRRHAE DATA SEQUENCE FRLENNEFNV VDVGSLNGTY VNREPVDSAV LANGDEVQIG KFRLVFLTGP DATA SEQUENCE KQGEDDGSTG GP 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 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 1 V C 0.000 176.093 176.094 -0.002 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 T N 0.842 115.394 114.554 -0.003 0.000 4.056 2 T HA -0.284 4.064 4.350 -0.004 0.000 0.356 2 T C -0.942 173.756 174.700 -0.003 0.000 0.757 2 T CA 0.761 62.859 62.100 -0.003 0.000 1.949 2 T CB -0.255 68.611 68.868 -0.003 0.000 1.834 2 T HN 0.119 8.357 8.240 -0.003 0.000 0.846 3 D N -1.325 119.073 120.400 -0.003 0.000 2.481 3 D HA -0.116 4.522 4.640 -0.003 0.000 0.283 3 D C 0.345 176.643 176.300 -0.004 0.000 1.192 3 D CA -0.282 53.716 54.000 -0.004 0.000 1.100 3 D CB 0.742 41.540 40.800 -0.003 0.000 1.166 3 D HN -0.385 7.983 8.370 -0.004 0.000 0.584 4 M N -2.702 116.896 119.600 -0.004 0.000 2.403 4 M HA -0.381 4.096 4.480 -0.005 0.000 0.200 4 M C -1.545 174.753 176.300 -0.004 0.000 0.565 4 M CA 0.073 55.370 55.300 -0.005 0.000 0.507 4 M CB -1.274 31.323 32.600 -0.005 0.000 1.535 4 M HN 0.077 8.364 8.290 -0.004 0.000 0.891 5 N N -1.206 117.492 118.700 -0.004 0.000 2.372 5 N HA -0.113 4.625 4.740 -0.003 0.000 0.282 5 N C -1.179 174.329 175.510 -0.003 0.000 1.425 5 N CA -0.048 52.999 53.050 -0.004 0.000 0.663 5 N CB -0.136 38.348 38.487 -0.004 0.000 0.903 5 N HN -0.084 8.293 8.380 -0.004 0.000 0.495 6 P HA -0.092 4.326 4.420 -0.003 0.000 0.236 6 P C -0.784 176.514 177.300 -0.003 0.000 1.172 6 P CA 1.063 64.161 63.100 -0.003 0.000 0.759 6 P CB 0.153 31.851 31.700 -0.003 0.000 0.843 7 D N -1.855 118.544 120.400 -0.003 0.000 2.219 7 D HA -0.161 4.478 4.640 -0.003 0.000 0.205 7 D C 1.013 177.311 176.300 -0.003 0.000 0.970 7 D CA 1.935 55.934 54.000 -0.003 0.000 0.851 7 D CB 0.599 41.398 40.800 -0.003 0.000 0.943 7 D HN -0.665 7.838 8.370 -0.003 -0.135 0.488 8 I N 1.116 121.684 120.570 -0.004 0.000 2.382 8 I HA -0.126 4.042 4.170 -0.004 0.000 0.297 8 I C -0.545 175.570 176.117 -0.004 0.000 1.172 8 I CA -0.046 61.252 61.300 -0.004 0.000 1.825 8 I CB -1.601 36.397 38.000 -0.004 0.000 1.509 8 I HN -0.373 7.706 8.210 -0.004 0.129 0.842 9 E N 7.841 128.039 120.200 -0.003 0.000 2.594 9 E HA -0.038 4.311 4.350 -0.003 0.000 0.300 9 E C -1.575 175.023 176.600 -0.003 0.000 1.568 9 E CA -0.333 56.065 56.400 -0.003 0.000 1.811 9 E CB -1.592 28.106 29.700 -0.003 0.000 1.458 9 E HN -0.136 8.182 8.360 -0.003 0.040 0.470 10 K N 0.179 120.577 120.400 -0.004 0.000 2.468 10 K HA 0.223 4.541 4.320 -0.004 0.000 0.252 10 K C -1.092 175.506 176.600 -0.004 0.000 0.932 10 K CA -0.456 55.828 56.287 -0.004 0.000 0.794 10 K CB 1.504 34.001 32.500 -0.004 0.000 1.241 10 K HN -0.247 7.915 8.250 -0.004 0.085 0.428 11 D N 2.891 123.289 120.400 -0.004 0.000 2.654 11 D HA 0.215 4.852 4.640 -0.005 0.000 0.255 11 D C 0.697 176.994 176.300 -0.005 0.000 1.101 11 D CA -0.968 53.029 54.000 -0.005 0.000 1.116 11 D CB 2.244 43.041 40.800 -0.004 0.000 1.348 11 D HN 0.103 8.471 8.370 -0.004 0.000 0.609 12 Q N -0.176 119.621 119.800 -0.005 0.000 1.941 12 Q HA -0.104 4.233 4.340 -0.006 0.000 0.201 12 Q C 0.239 176.236 176.000 -0.005 0.000 0.982 12 Q CA 2.351 58.151 55.803 -0.006 0.000 0.839 12 Q CB 0.661 29.395 28.738 -0.006 0.000 0.904 12 Q HN 0.579 8.845 8.270 -0.006 0.000 0.427 13 T N -5.021 109.530 114.554 -0.004 0.000 3.739 13 T HA 0.029 4.377 4.350 -0.003 0.000 0.306 13 T C -0.888 173.811 174.700 -0.003 0.000 0.912 13 T CA 0.753 62.851 62.100 -0.003 0.000 1.117 13 T CB 1.075 69.942 68.868 -0.003 0.000 1.129 13 T HN 0.170 8.408 8.240 -0.004 0.000 0.514 14 S N -0.559 115.139 115.700 -0.003 0.000 2.761 14 S HA 0.057 4.526 4.470 -0.003 0.000 0.290 14 S C -1.981 172.617 174.600 -0.003 0.000 1.222 14 S CA -0.524 57.675 58.200 -0.003 0.000 0.954 14 S CB 1.094 64.293 63.200 -0.002 0.000 1.281 14 S HN -0.659 7.649 8.310 -0.003 0.000 0.527 15 D N -0.582 119.817 120.400 -0.002 0.000 10.753 15 D HA -0.189 4.450 4.640 -0.002 0.000 0.356 15 D C -0.933 175.365 176.300 -0.003 0.000 3.118 15 D CA 0.887 54.886 54.000 -0.002 0.000 2.600 15 D CB 0.331 41.130 40.800 -0.003 0.000 1.206 15 D HN 0.151 8.520 8.370 -0.002 0.000 0.947 16 E N -0.408 119.790 120.200 -0.002 0.000 3.027 16 E HA 0.021 4.369 4.350 -0.003 0.000 0.221 16 E C -0.510 176.088 176.600 -0.003 0.000 1.070 16 E CA 0.745 57.144 56.400 -0.003 0.000 1.705 16 E CB 1.223 30.922 29.700 -0.002 0.000 1.998 16 E HN 0.351 8.710 8.360 -0.002 0.000 0.976 17 V N -1.575 118.338 119.914 -0.002 0.000 2.572 17 V HA 0.046 4.165 4.120 -0.001 0.000 0.291 17 V C 0.211 176.303 176.094 -0.002 0.000 1.039 17 V CA 1.218 63.517 62.300 -0.001 0.000 1.055 17 V CB 0.282 32.105 31.823 -0.000 0.000 0.969 17 V HN -0.278 7.911 8.190 -0.001 0.000 0.482 18 T N 5.932 120.485 114.554 -0.002 0.000 3.434 18 T HA 0.077 4.425 4.350 -0.003 0.000 0.279 18 T C 0.292 174.991 174.700 -0.002 0.000 0.955 18 T CA 0.730 62.828 62.100 -0.003 0.000 1.048 18 T CB 1.170 70.034 68.868 -0.007 0.000 1.186 18 T HN 0.274 8.513 8.240 -0.002 0.000 0.485 19 V N 3.157 123.070 119.914 -0.002 0.000 2.192 19 V HA 0.106 4.227 4.120 0.002 0.000 0.264 19 V C -0.281 175.815 176.094 0.003 0.000 1.155 19 V CA -0.021 62.279 62.300 0.001 0.000 1.005 19 V CB -1.623 30.200 31.823 -0.000 0.000 1.201 19 V HN 0.009 8.197 8.190 -0.002 0.000 0.468 20 E N 4.763 124.966 120.200 0.004 0.000 2.166 20 E HA -0.047 4.306 4.350 0.005 0.000 0.192 20 E C 0.530 177.135 176.600 0.008 0.000 0.967 20 E CA 0.977 57.380 56.400 0.006 0.000 0.840 20 E CB 0.528 30.231 29.700 0.005 0.000 0.795 20 E HN 0.637 8.999 8.360 0.004 0.000 0.470 24 V N 3.177 123.135 119.914 0.073 0.000 2.472 24 V HA 0.864 5.254 4.120 0.074 -0.225 0.290 24 V C -0.496 175.721 176.094 0.205 0.000 1.037 24 V CA -1.105 61.248 62.300 0.088 0.000 0.908 24 V CB 0.809 32.657 31.823 0.042 0.000 0.985 24 V HN 0.286 8.514 8.190 0.062 0.000 0.454 25 F N 5.745 125.661 119.950 -0.056 0.000 2.866 25 F HA 0.121 4.612 4.527 -0.060 0.000 0.327 25 F C -0.597 175.162 175.800 -0.069 0.000 1.139 25 F CA 0.321 58.281 58.000 -0.066 0.000 0.920 25 F CB 2.695 41.651 39.000 -0.073 0.000 1.288 25 F HN 0.459 9.087 8.300 0.108 -0.263 0.449 26 R N 0.681 120.862 120.500 -0.531 0.000 4.070 26 R HA -0.488 3.600 4.340 -0.421 0.000 0.439 26 R C -0.996 175.247 176.300 -0.095 0.000 0.831 26 R CA 1.108 57.041 56.100 -0.279 0.000 1.684 26 R CB -1.483 28.806 30.300 -0.018 0.000 2.331 26 R HN 0.414 7.944 8.270 -1.234 0.000 0.477 27 A N -2.075 120.755 122.820 0.016 0.000 2.567 27 A HA -0.269 4.198 4.320 0.125 -0.072 0.236 27 A C 0.411 178.180 177.584 0.309 0.000 1.088 27 A CA 0.535 52.707 52.037 0.225 0.000 0.776 27 A CB 0.270 19.522 19.000 0.420 0.000 1.033 27 A HN -0.164 7.833 8.150 -0.025 0.138 0.513 28 D N 0.503 120.965 120.400 0.104 0.000 2.669 28 D HA -0.179 4.327 4.640 -0.223 0.000 0.229 28 D C -1.079 174.739 176.300 -0.804 0.000 1.092 28 D CA 1.342 55.141 54.000 -0.336 0.000 1.175 28 D CB -1.839 38.699 40.800 -0.436 0.000 1.133 28 D HN 0.504 8.975 8.370 0.168 0.000 0.471 29 F N 0.879 120.718 119.950 -0.187 0.000 2.300 29 F HA 0.067 4.466 4.527 -0.214 0.000 0.307 29 F C 0.366 176.086 175.800 -0.133 0.000 0.847 29 F CA 0.999 58.908 58.000 -0.151 0.000 1.076 29 F CB 1.817 40.787 39.000 -0.051 0.000 1.075 29 F HN 0.220 8.516 8.300 0.075 0.049 0.702 30 L N -4.660 116.611 121.223 0.079 0.000 2.600 30 L HA 0.447 4.783 4.340 -0.006 0.000 0.213 30 L C 0.088 176.926 176.870 -0.054 0.000 1.045 30 L CA 0.784 55.618 54.840 -0.010 0.000 0.863 30 L CB 1.544 43.576 42.059 -0.044 0.000 1.189 30 L HN -0.690 7.609 8.230 0.114 0.000 0.484 31 S N -2.528 113.131 115.700 -0.069 0.000 2.740 31 S HA 0.453 4.988 4.470 -0.064 -0.103 0.300 31 S C 0.372 174.931 174.600 -0.069 0.000 1.147 31 S CA -1.220 56.936 58.200 -0.075 0.000 0.871 31 S CB 2.937 66.079 63.200 -0.096 0.000 1.173 31 S HN -0.776 7.499 8.310 -0.059 0.000 0.510 32 E N 0.505 120.672 120.200 -0.054 0.000 4.458 32 E HA -0.418 3.913 4.350 -0.033 0.000 0.172 32 E C 1.195 177.763 176.600 -0.053 0.000 1.192 32 E CA 2.749 59.122 56.400 -0.046 0.000 2.456 32 E CB -1.155 28.518 29.700 -0.046 0.000 1.755 32 E HN 0.370 8.722 8.360 -0.048 -0.020 0.473 33 L N -2.263 118.916 121.223 -0.073 0.000 1.938 33 L HA -0.202 4.091 4.340 -0.077 0.000 0.212 33 L C 1.781 178.610 176.870 -0.069 0.000 1.085 33 L CA 3.154 57.943 54.840 -0.085 0.000 0.760 33 L CB -0.152 41.828 42.059 -0.130 0.000 0.888 33 L HN -0.139 7.940 8.230 -0.082 0.101 0.433 34 D N -4.330 116.026 120.400 -0.073 0.000 4.137 34 D HA -0.391 4.216 4.640 -0.056 0.000 0.214 34 D C -0.518 175.751 176.300 -0.052 0.000 1.236 34 D CA 2.697 56.663 54.000 -0.056 0.000 2.360 34 D CB -0.687 40.087 40.800 -0.043 0.000 1.205 34 D HN 0.297 8.615 8.370 -0.087 0.000 0.406 35 A N -2.214 120.578 122.820 -0.048 0.000 2.498 35 A HA 0.474 4.769 4.320 -0.042 0.000 0.298 35 A C -2.523 175.035 177.584 -0.043 0.000 1.075 35 A CA -1.362 50.651 52.037 -0.041 0.000 0.714 35 A CB 1.227 20.209 19.000 -0.030 0.000 1.299 35 A HN -0.131 7.911 8.150 -0.048 0.079 0.407 36 P HA -0.031 4.363 4.420 -0.042 0.000 0.232 36 P C -1.802 175.482 177.300 -0.026 0.000 1.738 36 P CA -0.069 63.010 63.100 -0.034 0.000 0.948 36 P CB -2.236 29.447 31.700 -0.027 0.000 1.943 37 A N 1.906 124.709 122.820 -0.028 0.000 2.391 37 A HA 0.284 4.593 4.320 -0.018 0.000 0.316 37 A C -0.980 176.590 177.584 -0.023 0.000 1.381 37 A CA -0.589 51.435 52.037 -0.022 0.000 0.998 37 A CB 0.292 19.279 19.000 -0.021 0.000 1.147 37 A HN 0.047 8.091 8.150 -0.034 0.086 0.545 38 Q N 4.470 124.259 119.800 -0.017 0.000 2.303 38 Q HA 0.211 4.538 4.340 -0.023 0.000 0.257 38 Q C -0.430 175.563 176.000 -0.012 0.000 0.941 38 Q CA -0.929 54.865 55.803 -0.016 0.000 0.931 38 Q CB 1.298 30.030 28.738 -0.009 0.000 1.215 38 Q HN 0.139 8.400 8.270 -0.014 0.000 0.437 39 A N 5.243 128.055 122.820 -0.014 0.000 2.415 39 A HA 0.199 4.514 4.320 -0.008 0.000 0.309 39 A C 0.011 177.592 177.584 -0.005 0.000 1.356 39 A CA -0.397 51.634 52.037 -0.010 0.000 0.998 39 A CB 0.219 19.212 19.000 -0.012 0.000 1.145 39 A HN 0.584 8.722 8.150 -0.019 0.000 0.545 40 G N 2.930 111.729 108.800 -0.001 0.000 3.064 40 G HA2 0.067 4.030 3.960 0.005 0.000 0.286 40 G HA3 0.067 4.029 3.960 0.004 0.000 0.286 40 G C -0.999 173.902 174.900 0.002 0.000 0.834 40 G CA -0.015 45.087 45.100 0.003 0.000 1.856 40 G HN 0.399 8.688 8.290 -0.002 0.000 0.559 41 T N 2.315 116.869 114.554 0.001 0.000 2.900 41 T HA 0.282 4.632 4.350 0.001 0.000 0.295 41 T C -0.306 174.394 174.700 0.001 0.000 1.044 41 T CA -1.098 61.002 62.100 0.000 0.000 0.995 41 T CB 1.170 70.037 68.868 -0.001 0.000 1.072 41 T HN -0.564 7.646 8.240 0.000 0.030 0.473 42 E N 4.106 124.307 120.200 0.001 0.000 2.254 42 E HA 0.337 4.688 4.350 0.001 0.000 0.258 42 E C -0.109 176.491 176.600 -0.001 0.000 1.033 42 E CA -2.006 54.394 56.400 0.001 0.000 0.893 42 E CB 1.147 30.848 29.700 0.002 0.000 1.204 42 E HN 0.157 8.517 8.360 0.001 0.000 0.425 43 S N 2.113 117.812 115.700 -0.002 0.000 4.183 43 S HA 0.109 4.578 4.470 -0.002 0.000 0.195 43 S C -0.262 174.338 174.600 -0.001 0.000 1.421 43 S CA -0.231 57.968 58.200 -0.002 0.000 0.920 43 S CB -2.116 61.081 63.200 -0.004 0.000 1.525 43 S HN 0.424 9.154 8.310 -0.002 -0.422 0.447 44 A N 5.963 128.783 122.820 0.000 0.000 1.888 44 A HA -0.372 3.949 4.320 0.001 0.000 0.344 44 A C -0.297 177.288 177.584 0.001 0.000 1.767 44 A CA 2.643 54.681 52.037 0.001 0.000 1.063 44 A CB -2.144 16.857 19.000 0.001 0.000 1.470 44 A HN 0.557 8.634 8.150 0.000 0.073 0.706 45 V N -2.012 117.902 119.914 0.001 0.000 3.608 45 V HA 0.254 4.375 4.120 0.001 0.000 0.269 45 V C -0.171 175.923 176.094 0.000 0.000 1.245 45 V CA -0.355 61.945 62.300 0.001 0.000 1.138 45 V CB 0.364 32.188 31.823 0.001 0.000 0.841 45 V HN 0.023 8.198 8.190 0.001 0.016 0.451 46 S N -1.054 114.646 115.700 -0.000 0.000 3.799 46 S HA -0.378 4.452 4.470 -0.002 -0.361 0.726 46 S C 0.523 175.122 174.600 -0.002 0.000 1.480 46 S CA 1.561 59.760 58.200 -0.001 0.000 1.488 46 S CB -0.175 63.025 63.200 0.000 0.000 0.408 46 S HN -0.318 7.803 8.310 -0.000 0.188 0.868 47 G N -1.580 107.218 108.800 -0.003 0.000 2.192 47 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.193 47 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.193 47 G C -1.211 173.684 174.900 -0.008 0.000 0.999 47 G CA -0.160 44.937 45.100 -0.004 0.000 0.659 47 G HN 0.484 9.217 8.290 -0.003 -0.445 0.503 48 V N -1.162 118.746 119.914 -0.010 0.000 3.172 48 V HA 0.270 4.378 4.120 -0.020 0.000 0.343 48 V C -1.115 174.967 176.094 -0.021 0.000 1.429 48 V CA -0.386 61.904 62.300 -0.017 0.000 1.149 48 V CB 0.561 32.375 31.823 -0.014 0.000 1.106 48 V HN -0.523 7.602 8.190 -0.008 0.060 0.526 49 E N -1.354 118.837 120.200 -0.015 0.000 2.475 49 E HA 0.048 4.385 4.350 -0.021 0.000 0.205 49 E C -0.156 176.437 176.600 -0.012 0.000 0.822 49 E CA 0.618 57.010 56.400 -0.014 0.000 1.240 49 E CB 0.937 30.634 29.700 -0.006 0.000 1.222 49 E HN -0.069 8.285 8.360 -0.011 0.000 0.581 50 G N 1.546 110.342 108.800 -0.007 0.000 3.860 50 G HA2 0.113 4.177 3.960 -0.002 0.000 0.269 50 G HA3 0.113 4.073 3.960 0.000 0.000 0.269 50 G C -1.180 173.717 174.900 -0.005 0.000 1.112 50 G CA -0.751 44.347 45.100 -0.003 0.000 1.674 50 G HN -0.088 8.198 8.290 -0.006 0.000 0.628 51 L N -1.572 119.642 121.223 -0.014 0.000 2.264 51 L HA 0.629 4.964 4.340 -0.007 0.000 0.287 51 L C -1.761 175.106 176.870 -0.006 0.000 1.039 51 L CA -2.948 51.884 54.840 -0.015 0.000 0.829 51 L CB 0.377 42.418 42.059 -0.030 0.000 1.211 51 L HN -0.879 7.277 8.230 -0.023 0.061 0.427 52 P HA 0.572 5.021 4.420 0.049 0.000 0.274 52 P C -1.223 176.098 177.300 0.035 0.000 1.673 52 P CA -1.216 61.903 63.100 0.032 0.000 1.193 52 P CB -0.796 30.922 31.700 0.030 0.000 1.571 53 P HA 0.082 4.517 4.420 0.024 0.000 0.243 53 P C -0.350 176.973 177.300 0.038 0.000 1.668 53 P CA -0.637 62.478 63.100 0.025 0.000 0.898 53 P CB -2.062 29.646 31.700 0.013 0.000 1.637 54 G N 0.611 109.449 108.800 0.064 0.000 2.136 54 G HA2 -0.448 3.582 3.960 0.117 0.000 0.242 54 G HA3 -0.448 3.554 3.960 0.071 0.000 0.242 54 G C -1.630 173.343 174.900 0.121 0.000 0.989 54 G CA 0.386 45.543 45.100 0.095 0.000 0.682 54 G HN -0.088 8.121 8.290 0.068 0.121 0.522 55 S N -2.220 113.526 115.700 0.076 0.000 2.546 55 S HA 0.323 4.811 4.470 0.030 0.000 0.274 55 S C -2.086 172.429 174.600 -0.142 0.000 1.121 55 S CA -0.535 57.660 58.200 -0.007 0.000 0.887 55 S CB 3.010 66.195 63.200 -0.025 0.000 1.094 55 S HN -0.663 7.636 8.310 0.059 0.046 0.474 56 A N 1.414 123.984 122.820 -0.418 0.000 2.556 56 A HA 0.351 4.498 4.320 -0.287 0.000 0.294 56 A C -2.791 174.501 177.584 -0.485 0.000 1.091 56 A CA -0.785 50.944 52.037 -0.514 0.000 0.704 56 A CB 3.799 22.304 19.000 -0.824 0.000 1.300 56 A HN 0.228 8.086 8.150 -0.487 0.000 0.406 57 L N -1.821 119.193 121.223 -0.348 0.000 2.482 57 L HA 0.648 4.928 4.340 -0.355 -0.152 0.263 57 L C -1.396 175.305 176.870 -0.283 0.000 0.957 57 L CA -0.161 54.502 54.840 -0.295 0.000 0.836 57 L CB 4.956 46.914 42.059 -0.169 0.000 1.324 57 L HN -0.311 7.749 8.230 -0.283 0.000 0.406 58 L N 1.735 122.699 121.223 -0.431 0.000 2.326 58 L HA 0.189 4.501 4.340 -0.233 -0.112 0.278 58 L C -1.358 175.377 176.870 -0.226 0.000 1.092 58 L CA 0.331 54.911 54.840 -0.433 0.000 0.810 58 L CB 0.470 41.889 42.059 -1.065 0.000 1.153 58 L HN 0.134 8.019 8.230 -0.576 0.000 0.439 59 V N 3.843 123.669 119.914 -0.146 0.000 2.531 59 V HA 0.543 4.798 4.120 -0.010 -0.141 0.301 59 V C -2.115 173.956 176.094 -0.039 0.000 1.034 59 V CA -3.032 59.235 62.300 -0.054 0.000 0.865 59 V CB 3.909 35.708 31.823 -0.040 0.000 0.995 59 V HN 1.272 9.242 8.190 -0.162 0.123 0.424 60 V N 6.201 126.127 119.914 0.020 0.000 2.403 60 V HA 0.071 4.338 4.120 0.022 -0.134 0.265 60 V C -0.681 175.436 176.094 0.038 0.000 1.034 60 V CA 0.065 62.391 62.300 0.043 0.000 1.036 60 V CB 0.153 32.027 31.823 0.085 0.000 1.032 60 V HN 0.805 8.876 8.190 0.044 0.145 0.478 61 K N 8.905 129.314 120.400 0.015 0.000 1.978 61 K HA -0.286 4.037 4.320 0.005 0.000 0.214 61 K C -0.025 176.597 176.600 0.037 0.000 1.049 61 K CA 2.729 59.023 56.287 0.012 0.000 0.939 61 K CB 0.407 32.901 32.500 -0.010 0.000 0.721 61 K HN 0.587 8.833 8.250 -0.006 0.000 0.441 62 R N -4.944 115.589 120.500 0.055 0.000 2.634 62 R HA 0.040 4.434 4.340 0.089 0.000 0.263 62 R C -2.348 174.007 176.300 0.093 0.000 1.060 62 R CA -0.175 55.968 56.100 0.071 0.000 0.898 62 R CB 3.232 33.556 30.300 0.040 0.000 1.253 62 R HN -0.752 7.549 8.270 0.051 0.000 0.461 63 G N 2.555 111.422 108.800 0.111 0.000 2.226 63 G HA2 -0.100 3.982 3.960 -0.011 0.000 0.257 63 G HA3 -0.100 3.923 3.960 0.104 0.000 0.257 63 G C -2.651 172.286 174.900 0.061 0.000 1.732 63 G CA -0.345 44.791 45.100 0.061 0.000 0.914 63 G HN 0.042 8.400 8.290 0.114 0.000 0.742 64 P HA -0.502 3.899 4.420 -0.030 0.000 0.225 64 P C -0.035 177.355 177.300 0.149 0.000 0.859 64 P CA 2.659 65.715 63.100 -0.073 0.000 1.075 64 P CB -0.113 31.387 31.700 -0.334 0.000 0.699 65 N N -2.695 116.278 118.700 0.455 0.000 2.058 65 N HA -0.271 4.613 4.740 0.240 0.000 0.191 65 N C 0.026 175.686 175.510 0.250 0.000 1.037 65 N CA 0.966 54.240 53.050 0.373 0.000 0.848 65 N CB 0.322 39.040 38.487 0.386 0.000 1.021 65 N HN -0.142 8.701 8.380 0.773 0.000 0.422 66 A N -3.120 119.895 122.820 0.325 0.000 6.604 66 A HA -0.396 4.055 4.320 0.219 0.000 0.340 66 A C -0.668 176.987 177.584 0.118 0.000 1.906 66 A CA 1.102 53.255 52.037 0.194 0.000 0.916 66 A CB -0.226 18.855 19.000 0.134 0.000 1.625 66 A HN 0.138 8.650 8.150 0.603 0.000 0.443 67 G N -3.490 105.360 108.800 0.084 0.000 2.179 67 G HA2 -0.413 3.576 3.960 0.047 0.000 0.260 67 G HA3 -0.413 3.584 3.960 0.060 0.000 0.260 67 G C -0.648 174.285 174.900 0.055 0.000 0.977 67 G CA 0.197 45.333 45.100 0.060 0.000 0.641 67 G HN 0.199 8.539 8.290 0.084 0.000 0.533 68 S N 0.366 116.099 115.700 0.055 0.000 2.713 68 S HA 0.297 4.801 4.470 0.057 0.000 0.296 68 S C -1.446 173.181 174.600 0.044 0.000 1.114 68 S CA -1.373 56.855 58.200 0.046 0.000 0.997 68 S CB 2.543 65.758 63.200 0.026 0.000 1.249 68 S HN -0.610 7.707 8.310 0.061 0.030 0.534 69 R N -3.735 116.795 120.500 0.049 0.000 2.739 69 R HA 0.524 5.130 4.340 0.142 -0.181 0.266 69 R C -1.765 174.638 176.300 0.172 0.000 1.044 69 R CA -0.729 55.431 56.100 0.100 0.000 0.885 69 R CB 2.269 32.578 30.300 0.015 0.000 1.260 69 R HN 0.000 8.276 8.270 0.009 0.000 0.477 70 F N -1.022 118.810 119.950 -0.196 0.000 2.391 70 F HA 0.248 4.664 4.527 -0.185 0.000 0.359 70 F C -0.625 175.049 175.800 -0.210 0.000 1.122 70 F CA -3.375 54.502 58.000 -0.206 0.000 1.120 70 F CB 0.205 39.055 39.000 -0.250 0.000 1.142 70 F HN 0.558 8.981 8.300 0.381 0.106 0.483 71 L N 3.749 124.971 121.223 -0.003 0.000 2.342 71 L HA 0.166 4.460 4.340 -0.076 0.000 0.285 71 L C -0.834 176.028 176.870 -0.013 0.000 1.095 71 L CA -0.147 54.666 54.840 -0.044 0.000 0.843 71 L CB 0.574 42.600 42.059 -0.055 0.000 1.201 71 L HN 0.715 9.269 8.230 -0.047 -0.352 0.445 72 L N 5.753 126.934 121.223 -0.070 0.000 2.783 72 L HA 0.196 4.625 4.340 0.149 0.000 0.236 72 L C 1.072 177.983 176.870 0.067 0.000 1.225 72 L CA -1.141 53.716 54.840 0.029 0.000 1.026 72 L CB -2.641 39.377 42.059 -0.070 0.000 1.314 72 L HN 0.089 8.214 8.230 -0.174 0.000 0.489 73 D N -1.337 119.076 120.400 0.022 0.000 2.219 73 D HA -0.158 4.528 4.640 0.077 0.000 0.205 73 D C -0.096 176.262 176.300 0.096 0.000 0.970 73 D CA 1.578 55.612 54.000 0.056 0.000 0.851 73 D CB 0.771 41.580 40.800 0.015 0.000 0.943 73 D HN 0.223 8.478 8.370 -0.014 0.107 0.488 74 Q N -2.508 117.345 119.800 0.087 0.000 2.193 74 Q HA 0.166 4.551 4.340 0.075 0.000 0.246 74 Q C -0.031 176.048 176.000 0.131 0.000 0.959 74 Q CA -1.321 54.532 55.803 0.084 0.000 0.904 74 Q CB 2.152 30.917 28.738 0.045 0.000 1.238 74 Q HN -0.695 7.600 8.270 0.068 0.015 0.469 75 A N -1.475 121.401 122.820 0.095 0.000 2.125 75 A HA -0.141 4.244 4.320 0.108 0.000 0.219 75 A C -1.306 176.344 177.584 0.111 0.000 1.156 75 A CA 2.026 54.117 52.037 0.091 0.000 0.671 75 A CB 0.008 19.031 19.000 0.039 0.000 0.794 75 A HN 0.516 8.705 8.150 0.064 0.000 0.459 76 I N -5.524 115.112 120.570 0.110 0.000 2.744 76 I HA 0.572 5.141 4.170 0.190 -0.285 0.285 76 I C -2.451 173.714 176.117 0.080 0.000 1.530 76 I CA -0.783 60.587 61.300 0.118 0.000 1.064 76 I CB 2.798 40.838 38.000 0.066 0.000 1.429 76 I HN -0.808 7.400 8.210 0.090 0.056 0.425 77 T N 6.097 120.719 114.554 0.114 0.000 2.807 77 T HA 0.419 4.737 4.350 -0.054 0.000 0.279 77 T C -0.434 174.246 174.700 -0.034 0.000 0.993 77 T CA -1.979 60.125 62.100 0.007 0.000 0.970 77 T CB 2.353 71.220 68.868 -0.002 0.000 0.950 77 T HN -0.130 8.242 8.240 0.219 0.000 0.441 78 S N 6.795 122.380 115.700 -0.193 0.000 2.510 78 S HA -0.096 4.341 4.470 -0.054 0.000 0.279 78 S C -1.185 173.259 174.600 -0.260 0.000 1.284 78 S CA 1.645 59.691 58.200 -0.256 0.000 1.059 78 S CB 0.478 63.344 63.200 -0.557 0.000 0.901 78 S HN 0.627 8.795 8.310 -0.236 0.000 0.491 79 A N 4.968 127.802 122.820 0.023 0.000 2.304 79 A HA 0.868 5.187 4.320 -0.353 -0.211 0.314 79 A C -1.229 176.357 177.584 0.003 0.000 1.187 79 A CA -1.902 49.998 52.037 -0.230 0.000 0.810 79 A CB 2.258 20.721 19.000 -0.895 0.000 1.183 79 A HN 0.766 8.877 8.150 0.101 0.099 0.487 80 G N 2.707 111.436 108.800 -0.118 0.000 2.350 80 G HA2 -0.090 3.748 3.960 -0.204 0.000 0.085 80 G HA3 -0.090 3.817 3.960 -0.226 -0.083 0.085 80 G C -2.499 172.193 174.900 -0.347 0.000 1.159 80 G CA 0.656 45.607 45.100 -0.249 0.000 1.146 80 G HN 1.010 9.184 8.290 -0.012 0.108 0.449 81 R N 5.715 125.957 120.500 -0.430 0.000 2.248 81 R HA 0.204 4.475 4.340 -0.115 0.000 0.337 81 R C -1.627 174.423 176.300 -0.417 0.000 1.106 81 R CA -0.281 55.655 56.100 -0.273 0.000 0.959 81 R CB -0.257 29.965 30.300 -0.129 0.000 1.075 81 R HN -0.105 7.836 8.270 -0.407 0.086 0.480 82 H N 7.961 127.099 119.070 0.115 0.000 2.840 82 H HA 0.326 4.932 4.556 0.083 0.000 0.340 82 H C -1.970 173.469 175.328 0.186 0.000 1.004 82 H CA -2.014 54.117 56.048 0.138 0.000 1.288 82 H CB 2.650 32.486 29.762 0.124 0.000 1.607 82 H HN -0.009 8.331 8.280 0.124 0.014 0.522 83 P HA -0.045 4.424 4.420 0.081 0.000 0.217 83 P C -0.896 176.516 177.300 0.188 0.000 1.154 83 P CA 0.990 64.177 63.100 0.145 0.000 0.841 83 P CB 0.854 32.608 31.700 0.091 0.000 0.788 84 D N -2.675 117.840 120.400 0.191 0.000 2.375 84 D HA 0.173 4.931 4.640 0.197 0.000 0.241 84 D C -1.297 175.018 176.300 0.026 0.000 1.361 84 D CA 0.187 54.267 54.000 0.134 0.000 0.995 84 D CB 0.781 41.626 40.800 0.075 0.000 1.312 84 D HN -0.050 8.436 8.370 0.194 0.000 0.576 85 S N 3.374 119.050 115.700 -0.040 0.000 6.176 85 S HA 0.068 4.420 4.470 -0.196 0.000 0.108 85 S C -1.729 172.705 174.600 -0.276 0.000 1.234 85 S CA 0.361 58.409 58.200 -0.254 0.000 1.275 85 S CB 1.946 64.749 63.200 -0.661 0.000 1.979 85 S HN -0.096 8.258 8.310 0.073 0.000 0.622 86 D N -0.182 119.927 120.400 -0.485 0.000 1.874 86 D HA -0.038 4.265 4.640 -0.562 0.000 0.411 86 D C -1.502 174.223 176.300 -0.959 0.000 1.282 86 D CA 0.847 54.494 54.000 -0.588 0.000 1.161 86 D CB 1.408 42.024 40.800 -0.306 0.000 2.504 86 D HN 0.045 8.083 8.370 -0.554 0.000 0.334 87 I N 3.074 123.257 120.570 -0.646 0.000 2.256 87 I HA 0.156 4.069 4.170 -0.576 -0.088 0.294 87 I C -2.525 173.359 176.117 -0.388 0.000 1.127 87 I CA -1.554 59.400 61.300 -0.576 0.000 1.247 87 I CB -0.796 36.806 38.000 -0.663 0.000 1.460 87 I HN -0.713 7.199 8.210 -0.496 0.000 0.511 88 F N 7.544 127.457 119.950 -0.061 0.000 2.404 88 F HA 0.930 5.709 4.527 -0.037 -0.275 0.354 88 F C -0.564 175.134 175.800 -0.170 0.000 1.122 88 F CA -4.408 53.556 58.000 -0.059 0.000 1.080 88 F CB 0.776 39.775 39.000 -0.001 0.000 1.131 88 F HN -0.497 7.139 8.300 -1.105 0.000 0.471 89 L N 4.637 125.803 121.223 -0.095 0.000 2.371 89 L HA 0.230 4.422 4.340 -0.247 0.000 0.262 89 L C 0.232 177.038 176.870 -0.106 0.000 1.054 89 L CA -0.423 54.189 54.840 -0.380 0.000 0.924 89 L CB -0.801 40.505 42.059 -1.254 0.000 1.295 89 L HN 0.915 8.944 8.230 -0.117 0.130 0.441 90 D N 4.017 124.450 120.400 0.055 0.000 2.304 90 D HA -0.412 4.273 4.640 0.076 0.000 0.162 90 D C -0.239 176.098 176.300 0.063 0.000 1.458 90 D CA 2.402 56.470 54.000 0.113 0.000 1.334 90 D CB -0.325 40.633 40.800 0.263 0.000 1.250 90 D HN 0.648 9.049 8.370 0.051 0.000 0.458 91 D N -4.151 116.281 120.400 0.054 0.000 2.945 91 D HA -0.350 4.289 4.640 -0.002 0.000 0.225 91 D C -0.596 175.721 176.300 0.029 0.000 1.158 91 D CA 1.592 55.605 54.000 0.023 0.000 0.805 91 D CB -0.597 40.208 40.800 0.008 0.000 1.098 91 D HN -0.157 8.074 8.370 0.049 0.169 0.426 92 V N -5.702 114.252 119.914 0.067 0.000 3.380 92 V HA -0.014 4.127 4.120 0.035 0.000 0.277 92 V C -0.225 175.919 176.094 0.084 0.000 1.590 92 V CA 1.081 63.417 62.300 0.059 0.000 1.019 92 V CB 1.698 33.551 31.823 0.050 0.000 0.828 92 V HN -0.672 7.552 8.190 0.112 0.033 0.427 93 T N -0.782 113.860 114.554 0.147 0.000 3.000 93 T HA 0.128 4.754 4.350 0.121 -0.203 0.248 93 T C -0.495 174.301 174.700 0.159 0.000 1.034 93 T CA 1.336 63.541 62.100 0.176 0.000 1.060 93 T CB 1.452 70.500 68.868 0.300 0.000 0.983 93 T HN -0.355 7.988 8.240 0.171 0.000 0.482 94 V N 1.055 121.045 119.914 0.128 0.000 2.713 94 V HA 0.086 4.287 4.120 0.135 0.000 0.307 94 V C -0.247 175.863 176.094 0.026 0.000 1.052 94 V CA -2.396 59.958 62.300 0.090 0.000 0.967 94 V CB 1.970 33.819 31.823 0.044 0.000 1.019 94 V HN -0.386 7.866 8.190 0.103 0.000 0.459 95 S N 5.641 121.365 115.700 0.040 0.000 4.117 95 S HA -0.128 4.353 4.470 0.018 0.000 0.191 95 S C 0.452 175.043 174.600 -0.015 0.000 1.308 95 S CA 0.941 59.154 58.200 0.022 0.000 0.906 95 S CB -1.488 61.739 63.200 0.044 0.000 1.565 95 S HN 0.474 8.897 8.310 0.075 -0.068 0.439 96 R N 1.474 121.927 120.500 -0.079 0.000 1.258 96 R HA -0.550 3.830 4.340 -0.288 -0.212 0.031 96 R C -1.565 174.493 176.300 -0.405 0.000 0.958 96 R CA 3.253 59.232 56.100 -0.201 0.000 1.916 96 R CB -0.778 29.511 30.300 -0.017 0.000 0.240 96 R HN 0.396 8.602 8.270 -0.063 0.026 0.707 97 R N -3.625 116.831 120.500 -0.073 0.000 2.628 97 R HA 0.538 4.970 4.340 -0.034 -0.112 0.288 97 R C -0.144 176.214 176.300 0.097 0.000 0.980 97 R CA -1.254 54.875 56.100 0.049 0.000 0.891 97 R CB 2.396 32.836 30.300 0.233 0.000 1.188 97 R HN -0.015 8.203 8.270 0.002 0.053 0.450 98 H N 3.088 122.188 119.070 0.050 0.000 2.384 98 H HA 0.051 4.658 4.556 0.085 0.000 0.300 98 H C -1.650 173.754 175.328 0.127 0.000 1.057 98 H CA 2.237 58.343 56.048 0.096 0.000 1.370 98 H CB 1.754 31.595 29.762 0.131 0.000 1.417 98 H HN 0.790 9.202 8.280 0.220 0.000 0.527 99 A N -4.233 118.445 122.820 -0.237 0.000 2.594 99 A HA 1.072 5.571 4.320 -0.204 -0.301 0.291 99 A C -2.626 175.004 177.584 0.076 0.000 1.105 99 A CA -1.908 50.007 52.037 -0.203 0.000 0.694 99 A CB 3.572 22.378 19.000 -0.323 0.000 1.291 99 A HN -0.725 7.492 8.150 0.111 0.000 0.410 100 E N -1.052 119.202 120.200 0.090 0.000 2.191 100 E HA 0.726 5.368 4.350 0.158 -0.198 0.263 100 E C -1.126 175.606 176.600 0.220 0.000 0.881 100 E CA -2.702 53.782 56.400 0.140 0.000 0.757 100 E CB 2.065 31.799 29.700 0.058 0.000 1.147 100 E HN -0.071 8.304 8.360 0.025 0.000 0.414 101 F N 6.792 126.871 119.950 0.216 0.000 2.541 101 F HA 0.340 5.287 4.527 0.229 -0.283 0.347 101 F C -0.466 175.441 175.800 0.179 0.000 1.242 101 F CA -0.173 57.981 58.000 0.256 0.000 1.123 101 F CB 0.426 39.652 39.000 0.378 0.000 1.354 101 F HN 0.548 9.152 8.300 0.507 0.000 0.621 102 R N 5.238 125.751 120.500 0.022 0.000 2.297 102 R HA 0.357 4.871 4.340 0.092 -0.119 0.308 102 R C -1.384 174.907 176.300 -0.015 0.000 1.029 102 R CA -2.060 54.054 56.100 0.025 0.000 0.929 102 R CB 1.331 31.615 30.300 -0.026 0.000 1.046 102 R HN 0.171 8.360 8.270 -0.134 0.000 0.461 103 L N 6.078 127.310 121.223 0.016 0.000 2.268 103 L HA 0.257 4.639 4.340 -0.194 -0.158 0.289 103 L C -0.731 176.057 176.870 -0.136 0.000 1.064 103 L CA -0.244 54.523 54.840 -0.122 0.000 0.824 103 L CB 0.410 42.371 42.059 -0.163 0.000 1.202 103 L HN 0.656 8.822 8.230 0.064 0.102 0.433 104 E N 6.894 127.000 120.200 -0.156 0.000 2.266 104 E HA 0.356 4.640 4.350 -0.110 0.000 0.268 104 E C -1.043 175.472 176.600 -0.143 0.000 0.879 104 E CA -1.738 54.587 56.400 -0.125 0.000 0.762 104 E CB 2.962 32.605 29.700 -0.095 0.000 1.199 104 E HN 0.265 8.518 8.360 -0.178 0.000 0.422 105 N N 4.876 123.504 118.700 -0.120 0.000 2.747 105 N HA -0.330 4.354 4.740 -0.092 0.000 0.249 105 N C -1.269 174.151 175.510 -0.149 0.000 1.107 105 N CA 1.151 54.133 53.050 -0.113 0.000 0.707 105 N CB -2.004 36.425 38.487 -0.095 0.000 1.054 105 N HN 0.657 8.976 8.380 -0.102 0.000 0.555 106 N N -8.876 109.706 118.700 -0.196 0.000 2.863 106 N HA -0.423 4.140 4.740 -0.294 0.000 0.245 106 N C -1.510 173.744 175.510 -0.427 0.000 1.001 106 N CA 1.623 54.511 53.050 -0.269 0.000 0.901 106 N CB -0.825 37.560 38.487 -0.170 0.000 1.124 106 N HN 0.376 8.620 8.380 -0.182 0.027 0.582 107 E N -2.114 117.854 120.200 -0.387 0.000 2.187 107 E HA 0.291 4.375 4.350 -0.443 0.000 0.268 107 E C -1.769 174.601 176.600 -0.384 0.000 0.896 107 E CA -1.880 54.296 56.400 -0.373 0.000 0.766 107 E CB 2.019 31.615 29.700 -0.173 0.000 1.142 107 E HN -0.540 7.453 8.360 -0.292 0.192 0.408 108 F N 1.542 121.484 119.950 -0.012 0.000 2.384 108 F HA 0.219 4.890 4.527 -0.022 -0.157 0.338 108 F C -0.237 175.363 175.800 -0.334 0.000 1.103 108 F CA -0.961 57.054 58.000 0.024 0.000 1.157 108 F CB 0.825 40.057 39.000 0.386 0.000 1.167 108 F HN 0.467 8.728 8.300 -0.065 0.000 0.529 109 N N 0.119 118.342 118.700 -0.796 0.000 2.416 109 N HA 0.741 5.119 4.740 -0.927 -0.195 0.276 109 N C -1.993 172.585 175.510 -1.553 0.000 1.261 109 N CA -0.426 51.987 53.050 -1.061 0.000 0.790 109 N CB 5.204 43.439 38.487 -0.421 0.000 1.554 109 N HN -0.053 7.965 8.380 -0.603 0.000 0.481 110 V N 1.352 120.763 119.914 -0.838 0.000 2.350 110 V HA 0.327 4.365 4.120 -0.136 0.000 0.276 110 V C -2.097 173.933 176.094 -0.106 0.000 1.028 110 V CA -2.326 59.861 62.300 -0.187 0.000 0.860 110 V CB 1.037 33.118 31.823 0.430 0.000 0.990 110 V HN 0.715 8.561 8.190 -0.488 0.051 0.453 111 V N 11.376 131.229 119.914 -0.101 0.000 2.348 111 V HA 0.497 4.880 4.120 -0.087 -0.315 0.270 111 V C -1.368 174.643 176.094 -0.138 0.000 1.037 111 V CA -1.430 60.813 62.300 -0.097 0.000 0.872 111 V CB 1.671 33.451 31.823 -0.072 0.000 1.002 111 V HN -0.238 7.918 8.190 -0.057 0.000 0.464 112 D N 7.806 128.134 120.400 -0.120 0.000 2.383 112 D HA 0.217 4.918 4.640 -0.278 -0.228 0.252 112 D C 0.481 176.740 176.300 -0.068 0.000 1.166 112 D CA 0.146 54.067 54.000 -0.131 0.000 0.879 112 D CB 0.922 41.696 40.800 -0.044 0.000 1.164 112 D HN 0.193 8.518 8.370 -0.076 0.000 0.462 113 V N 0.727 120.609 119.914 -0.053 0.000 3.199 113 V HA 0.332 4.445 4.120 -0.010 0.000 0.331 113 V C -0.073 176.032 176.094 0.018 0.000 1.446 113 V CA -1.326 60.967 62.300 -0.011 0.000 1.120 113 V CB 0.031 31.852 31.823 -0.005 0.000 1.051 113 V HN 0.127 8.271 8.190 -0.076 0.000 0.495 114 G N 1.858 110.678 108.800 0.034 0.000 3.313 114 G HA2 -0.259 3.743 3.960 0.070 0.000 0.563 114 G HA3 -0.259 3.730 3.960 0.047 0.000 0.563 114 G C -0.871 174.085 174.900 0.094 0.000 1.037 114 G CA 0.246 45.383 45.100 0.062 0.000 0.848 114 G HN -0.274 8.284 8.290 0.023 -0.255 0.416 115 S N 2.078 117.867 115.700 0.148 0.000 2.608 115 S HA 0.240 4.792 4.470 0.137 0.000 0.291 115 S C 0.212 174.897 174.600 0.141 0.000 1.146 115 S CA -1.538 56.765 58.200 0.170 0.000 1.043 115 S CB 3.391 66.752 63.200 0.268 0.000 1.037 115 S HN -0.364 8.045 8.310 0.165 0.000 0.520 116 L N 0.850 122.145 121.223 0.120 0.000 1.970 116 L HA -0.231 4.152 4.340 0.071 0.000 0.212 116 L C 0.944 177.872 176.870 0.097 0.000 1.071 116 L CA 2.806 57.701 54.840 0.091 0.000 0.751 116 L CB -0.389 41.717 42.059 0.078 0.000 0.889 116 L HN 0.438 8.829 8.230 0.119 -0.090 0.432 117 N N -2.604 116.176 118.700 0.134 0.000 2.188 117 N HA -0.124 4.647 4.740 0.053 0.000 0.184 117 N C -0.274 175.377 175.510 0.235 0.000 1.018 117 N CA 1.179 54.310 53.050 0.135 0.000 0.858 117 N CB 1.056 39.643 38.487 0.166 0.000 0.989 117 N HN -0.241 8.232 8.380 0.156 0.000 0.426 118 G N -2.237 106.748 108.800 0.309 0.000 2.316 118 G HA2 -0.161 3.982 3.960 0.305 0.000 0.468 118 G HA3 -0.161 4.279 3.960 0.801 0.000 0.468 118 G C -2.544 172.544 174.900 0.313 0.000 1.523 118 G CA -0.409 44.946 45.100 0.425 0.000 0.972 118 G HN -0.958 7.468 8.290 0.251 0.014 0.667 119 T N 2.757 117.410 114.554 0.165 0.000 2.771 119 T HA 0.490 5.121 4.350 0.229 -0.143 0.281 119 T C -0.945 173.676 174.700 -0.131 0.000 0.982 119 T CA -0.463 61.730 62.100 0.156 0.000 0.978 119 T CB 1.508 70.540 68.868 0.274 0.000 0.930 119 T HN -0.039 8.260 8.240 0.097 0.000 0.447 120 Y N 5.317 125.646 120.300 0.048 0.000 2.581 120 Y HA 0.407 4.961 4.550 0.007 0.000 0.345 120 Y C -1.821 174.100 175.900 0.036 0.000 1.036 120 Y CA -0.849 57.244 58.100 -0.012 0.000 1.042 120 Y CB 4.601 42.972 38.460 -0.149 0.000 1.289 120 Y HN 0.034 8.425 8.280 0.185 0.000 0.471 121 V N 0.599 120.644 119.914 0.219 0.000 2.559 121 V HA 0.312 4.487 4.120 0.092 0.000 0.289 121 V C -0.955 175.203 176.094 0.107 0.000 1.036 121 V CA -0.839 61.547 62.300 0.144 0.000 0.887 121 V CB 2.356 34.293 31.823 0.191 0.000 1.022 121 V HN 0.757 8.963 8.190 0.233 0.123 0.442 122 N N 10.761 129.483 118.700 0.038 0.000 2.756 122 N HA -0.313 4.413 4.740 -0.024 0.000 0.248 122 N C -0.805 174.717 175.510 0.020 0.000 1.062 122 N CA 1.415 54.475 53.050 0.016 0.000 0.696 122 N CB -1.513 37.001 38.487 0.045 0.000 0.946 122 N HN 0.720 9.097 8.380 -0.005 0.000 0.548 123 R N -9.708 110.787 120.500 -0.008 0.000 3.994 123 R HA -0.442 3.716 4.340 -0.303 0.000 0.403 123 R C -1.090 175.290 176.300 0.134 0.000 1.126 123 R CA 1.408 57.461 56.100 -0.079 0.000 1.143 123 R CB -2.156 28.080 30.300 -0.106 0.000 1.695 123 R HN 0.561 8.820 8.270 -0.017 0.000 0.555 124 E N -1.828 118.518 120.200 0.243 0.000 2.292 124 E HA 0.465 4.982 4.350 0.278 0.000 0.272 124 E C -2.581 174.111 176.600 0.153 0.000 0.881 124 E CA -3.341 53.194 56.400 0.223 0.000 0.754 124 E CB 1.444 31.211 29.700 0.111 0.000 1.201 124 E HN -0.645 7.636 8.360 0.188 0.192 0.425 125 P HA 0.004 4.341 4.420 -0.138 0.000 0.276 125 P C -1.168 176.124 177.300 -0.013 0.000 1.230 125 P CA 0.089 63.120 63.100 -0.114 0.000 0.776 125 P CB 0.315 31.882 31.700 -0.222 0.000 0.888 126 V N -1.485 118.436 119.914 0.012 0.000 3.156 126 V HA 0.398 4.527 4.120 0.015 0.000 0.310 126 V C -1.189 174.910 176.094 0.008 0.000 1.234 126 V CA -2.897 59.417 62.300 0.024 0.000 1.065 126 V CB 3.195 35.050 31.823 0.053 0.000 1.088 126 V HN -0.515 7.686 8.190 0.019 0.000 0.451 127 D N -0.842 119.558 120.400 -0.001 0.000 2.414 127 D HA 0.149 4.777 4.640 -0.019 0.000 0.237 127 D C -0.801 175.480 176.300 -0.031 0.000 0.975 127 D CA 2.273 56.263 54.000 -0.017 0.000 0.917 127 D CB 1.249 42.037 40.800 -0.020 0.000 1.061 127 D HN 0.118 8.489 8.370 0.003 0.000 0.480 128 S N -2.192 113.487 115.700 -0.034 0.000 2.423 128 S HA 0.573 5.320 4.470 -0.086 -0.328 0.213 128 S C -1.166 173.395 174.600 -0.065 0.000 1.131 128 S CA -1.096 57.061 58.200 -0.072 0.000 1.155 128 S CB 0.902 64.046 63.200 -0.094 0.000 1.202 128 S HN -0.492 7.806 8.310 -0.021 0.000 0.441 129 A N 4.939 127.744 122.820 -0.024 0.000 2.327 129 A HA 0.355 4.684 4.320 0.015 0.000 0.283 129 A C -1.107 176.456 177.584 -0.034 0.000 1.127 129 A CA -1.242 50.813 52.037 0.030 0.000 0.810 129 A CB 1.691 20.788 19.000 0.161 0.000 1.066 129 A HN -0.132 8.019 8.150 0.001 0.000 0.492 130 V N 2.375 122.260 119.914 -0.048 0.000 2.614 130 V HA -0.186 4.142 4.120 -0.147 -0.296 0.291 130 V C 0.077 176.009 176.094 -0.269 0.000 1.049 130 V CA -0.157 62.071 62.300 -0.119 0.000 1.038 130 V CB 0.490 32.257 31.823 -0.094 0.000 0.980 130 V HN 0.191 8.372 8.190 -0.014 0.000 0.481 131 L N 7.813 128.921 121.223 -0.192 0.000 2.660 131 L HA -0.185 3.208 4.340 -1.578 0.000 0.272 131 L C -1.568 174.852 176.870 -0.749 0.000 1.194 131 L CA 1.276 55.743 54.840 -0.622 0.000 0.945 131 L CB -0.076 42.047 42.059 0.106 0.000 1.212 131 L HN 0.480 8.619 8.230 0.034 0.111 0.490 132 A N 5.191 127.201 122.820 -1.351 0.000 2.414 132 A HA 0.204 4.377 4.320 -0.245 0.000 0.278 132 A C -2.133 175.415 177.584 -0.060 0.000 1.228 132 A CA -1.622 50.166 52.037 -0.415 0.000 0.857 132 A CB 3.324 22.245 19.000 -0.131 0.000 1.389 132 A HN -0.018 6.151 8.150 -3.302 0.000 0.452 133 N N -0.730 118.008 118.700 0.064 0.000 2.678 133 N HA -0.032 4.765 4.740 0.095 0.000 0.231 133 N C 0.299 175.889 175.510 0.134 0.000 1.038 133 N CA -0.068 53.038 53.050 0.094 0.000 0.932 133 N CB -0.274 38.240 38.487 0.044 0.000 1.176 133 N HN 0.257 8.664 8.380 0.045 0.000 0.511 134 G N 3.693 112.599 108.800 0.177 0.000 2.259 134 G HA2 -0.419 3.577 3.960 0.060 0.000 0.217 134 G HA3 -0.419 3.585 3.960 0.073 0.000 0.217 134 G C -1.212 173.732 174.900 0.073 0.000 1.001 134 G CA 0.038 45.196 45.100 0.097 0.000 0.627 134 G HN 0.503 8.944 8.290 0.252 0.000 0.501 135 D N 1.826 122.332 120.400 0.177 0.000 2.357 135 D HA 0.038 4.682 4.640 0.006 0.000 0.242 135 D C -1.407 174.648 176.300 -0.407 0.000 1.153 135 D CA 1.603 55.632 54.000 0.047 0.000 0.918 135 D CB 0.899 41.887 40.800 0.314 0.000 1.181 135 D HN -0.307 8.194 8.370 0.343 0.074 0.435 136 E N -2.875 117.086 120.200 -0.399 0.000 2.343 136 E HA 0.556 4.520 4.350 -0.831 -0.112 0.270 136 E C -1.584 174.793 176.600 -0.373 0.000 0.895 136 E CA -1.645 54.453 56.400 -0.502 0.000 0.767 136 E CB 3.795 33.336 29.700 -0.264 0.000 1.248 136 E HN -0.295 8.123 8.360 -0.212 -0.185 0.440 137 V N -0.242 119.457 119.914 -0.358 0.000 2.628 137 V HA 0.185 4.274 4.120 -0.052 0.000 0.306 137 V C -1.881 174.175 176.094 -0.063 0.000 1.045 137 V CA -1.365 60.855 62.300 -0.133 0.000 0.905 137 V CB 3.010 34.807 31.823 -0.042 0.000 0.997 137 V HN 1.111 8.905 8.190 -0.431 0.138 0.436 138 Q N 6.199 125.994 119.800 -0.008 0.000 2.331 138 Q HA 0.638 5.195 4.340 0.022 -0.204 0.257 138 Q C -0.819 175.070 176.000 -0.185 0.000 0.957 138 Q CA -2.031 53.771 55.803 -0.003 0.000 0.923 138 Q CB 1.361 30.143 28.738 0.074 0.000 1.212 138 Q HN 0.858 9.026 8.270 0.051 0.132 0.443 139 I N 4.556 125.030 120.570 -0.160 0.000 2.389 139 I HA 0.462 4.235 4.170 -0.661 0.000 0.288 139 I C -0.779 175.459 176.117 0.202 0.000 0.999 139 I CA -1.500 59.611 61.300 -0.316 0.000 1.129 139 I CB 1.903 39.707 38.000 -0.327 0.000 1.288 139 I HN -0.561 7.673 8.210 0.040 0.000 0.444 140 G N 8.182 117.117 108.800 0.225 0.000 2.815 140 G HA2 -0.441 3.678 3.960 0.265 0.000 0.326 140 G HA3 -0.441 3.808 3.960 0.482 0.000 0.326 140 G C -1.471 173.577 174.900 0.247 0.000 1.191 140 G CA 1.607 46.903 45.100 0.326 0.000 0.965 140 G HN 0.066 8.453 8.290 0.161 0.000 0.564 141 K N 2.142 122.601 120.400 0.098 0.000 3.209 141 K HA 0.140 4.482 4.320 -0.008 -0.026 0.202 141 K C -2.162 174.132 176.600 -0.510 0.000 1.109 141 K CA -0.624 55.528 56.287 -0.224 0.000 0.968 141 K CB -0.013 32.318 32.500 -0.281 0.000 0.732 141 K HN -0.401 8.032 8.250 0.304 0.000 0.450 142 F N -2.529 117.446 119.950 0.042 0.000 2.576 142 F HA 0.216 4.764 4.527 0.035 0.000 0.313 142 F C -2.017 173.782 175.800 -0.002 0.000 1.078 142 F CA -2.717 55.300 58.000 0.029 0.000 0.921 142 F CB 3.234 42.258 39.000 0.040 0.000 1.232 142 F HN 0.133 9.046 8.300 0.425 -0.357 0.459 143 R N 2.200 122.795 120.500 0.159 0.000 2.204 143 R HA 0.209 4.564 4.340 0.025 0.000 0.341 143 R C -1.982 174.331 176.300 0.022 0.000 1.035 143 R CA -0.718 55.411 56.100 0.049 0.000 0.887 143 R CB 0.836 31.139 30.300 0.005 0.000 1.114 143 R HN 0.456 8.708 8.270 0.163 0.115 0.473 144 L N 6.282 127.484 121.223 -0.034 0.000 2.316 144 L HA 0.350 4.795 4.340 -0.050 -0.135 0.280 144 L C -1.317 175.383 176.870 -0.283 0.000 1.006 144 L CA -0.605 54.179 54.840 -0.093 0.000 0.836 144 L CB 1.017 43.066 42.059 -0.017 0.000 1.221 144 L HN 0.907 9.107 8.230 -0.049 0.000 0.418 145 V N 3.623 123.381 119.914 -0.260 0.000 2.532 145 V HA 0.829 4.723 4.120 -0.606 -0.138 0.295 145 V C -1.808 174.113 176.094 -0.288 0.000 1.041 145 V CA -2.717 59.366 62.300 -0.362 0.000 0.926 145 V CB 2.877 34.587 31.823 -0.187 0.000 0.992 145 V HN 0.853 8.947 8.190 -0.160 0.000 0.457 146 F N 4.931 124.784 119.950 -0.161 0.000 2.458 146 F HA 0.816 5.310 4.527 -0.259 -0.122 0.330 146 F C -2.347 173.376 175.800 -0.129 0.000 1.082 146 F CA -4.363 53.510 58.000 -0.212 0.000 0.995 146 F CB 1.627 40.457 39.000 -0.283 0.000 1.170 146 F HN 0.512 8.358 8.300 -0.756 0.000 0.478 147 L N -1.837 119.445 121.223 0.099 0.000 2.359 147 L HA 0.757 5.241 4.340 0.072 -0.100 0.256 147 L C -0.847 175.998 176.870 -0.042 0.000 1.026 147 L CA -0.953 53.907 54.840 0.034 0.000 0.828 147 L CB 4.558 46.623 42.059 0.010 0.000 1.406 147 L HN 0.561 8.802 8.230 0.018 0.000 0.413 148 T N -1.977 112.558 114.554 -0.031 0.000 2.770 148 T HA 0.160 4.553 4.350 -0.062 -0.080 0.323 148 T C 0.769 175.464 174.700 -0.007 0.000 1.683 148 T CA -0.771 61.304 62.100 -0.042 0.000 1.024 148 T CB 2.054 70.892 68.868 -0.051 0.000 1.557 148 T HN -0.510 7.726 8.240 -0.007 0.000 0.494 149 G N 2.848 111.650 108.800 0.003 0.000 2.453 149 G HA2 -0.114 3.792 3.960 0.008 0.000 0.215 149 G HA3 -0.114 3.893 3.960 0.018 -0.037 0.215 149 G C -2.241 172.671 174.900 0.021 0.000 1.201 149 G CA 1.962 47.070 45.100 0.013 0.000 0.784 149 G HN 0.551 8.751 8.290 -0.002 0.089 0.545 150 P HA -0.087 4.349 4.420 0.026 0.000 0.261 150 P C -1.663 175.649 177.300 0.020 0.000 1.173 150 P CA 1.191 64.311 63.100 0.034 0.000 0.760 150 P CB 0.297 32.032 31.700 0.060 0.000 0.783 151 K N -0.699 119.709 120.400 0.013 0.000 3.172 151 K HA 0.130 4.592 4.320 0.006 -0.138 0.237 151 K C -0.156 176.448 176.600 0.006 0.000 2.324 151 K CA 0.105 56.397 56.287 0.009 0.000 1.521 151 K CB 0.381 32.887 32.500 0.010 0.000 2.603 151 K HN -0.141 8.116 8.250 0.012 0.000 0.537 152 Q N -0.162 119.642 119.800 0.006 0.000 2.057 152 Q HA 0.312 4.654 4.340 0.003 0.000 0.216 152 Q C -0.613 175.390 176.000 0.004 0.000 0.788 152 Q CA -0.392 55.414 55.803 0.005 0.000 1.053 152 Q CB 1.226 29.967 28.738 0.005 0.000 1.210 152 Q HN 0.016 8.291 8.270 0.008 0.000 0.455 153 G N 0.458 109.261 108.800 0.005 0.000 2.690 153 G HA2 -0.267 3.696 3.960 0.004 0.000 0.686 153 G HA3 -0.267 3.695 3.960 0.003 0.000 0.686 153 G C -1.669 173.235 174.900 0.006 0.000 1.277 153 G CA -0.640 44.463 45.100 0.004 0.000 0.799 153 G HN -0.436 7.857 8.290 0.006 0.000 0.613 154 E N -0.257 119.946 120.200 0.006 0.000 2.186 154 E HA 0.210 4.563 4.350 0.006 0.000 0.255 154 E C -0.759 175.844 176.600 0.005 0.000 0.881 154 E CA -0.598 55.806 56.400 0.006 0.000 0.752 154 E CB 0.376 30.081 29.700 0.009 0.000 1.176 154 E HN 0.161 8.524 8.360 0.005 0.000 0.421 155 D N 4.927 125.330 120.400 0.004 0.000 2.289 155 D HA -0.048 4.593 4.640 0.003 0.000 0.207 155 D C -0.421 175.881 176.300 0.003 0.000 0.966 155 D CA 0.221 54.223 54.000 0.003 0.000 0.868 155 D CB 0.567 41.368 40.800 0.003 0.000 0.943 155 D HN 0.435 8.808 8.370 0.004 0.000 0.514 156 D N -2.995 117.408 120.400 0.004 0.000 10.739 156 D HA -0.218 4.425 4.640 0.004 0.000 0.334 156 D C -1.137 175.165 176.300 0.003 0.000 3.121 156 D CA 0.727 54.729 54.000 0.004 0.000 2.717 156 D CB 0.522 41.324 40.800 0.004 0.000 1.202 156 D HN -0.552 7.784 8.370 0.004 0.037 0.937 157 G N 2.530 111.332 108.800 0.003 0.000 2.505 157 G HA2 0.047 4.009 3.960 0.003 0.000 0.292 157 G HA3 0.047 4.009 3.960 0.003 0.000 0.292 157 G C -0.897 174.005 174.900 0.003 0.000 1.332 157 G CA 0.473 45.575 45.100 0.003 0.000 1.286 157 G HN -0.126 8.166 8.290 0.004 0.000 0.606 158 S N 1.804 117.505 115.700 0.002 0.000 2.512 158 S HA 0.057 4.529 4.470 0.003 0.000 0.216 158 S C 0.189 174.791 174.600 0.002 0.000 1.006 158 S CA 0.245 58.447 58.200 0.002 0.000 0.915 158 S CB 0.703 63.904 63.200 0.002 0.000 0.824 158 S HN 0.269 8.581 8.310 0.002 0.000 0.497 159 T N 5.400 119.955 114.554 0.002 0.000 2.739 159 T HA 0.074 4.425 4.350 0.002 0.000 0.298 159 T C -0.041 174.660 174.700 0.002 0.000 0.929 159 T CA 0.385 62.486 62.100 0.002 0.000 1.014 159 T CB -0.100 68.769 68.868 0.002 0.000 0.914 159 T HN -0.415 7.783 8.240 0.002 0.043 0.509 160 G N 4.923 113.724 108.800 0.002 0.000 5.338 160 G HA2 0.092 4.053 3.960 0.002 0.000 0.198 160 G HA3 0.092 4.053 3.960 0.002 0.000 0.198 160 G C -0.900 174.001 174.900 0.002 0.000 0.708 160 G CA 0.697 45.798 45.100 0.002 0.000 0.626 160 G HN -0.028 8.263 8.290 0.002 0.000 0.419 161 G N 0.866 109.667 108.800 0.002 0.000 2.603 161 G HA2 0.586 4.547 3.960 0.001 0.000 0.324 161 G HA3 0.586 4.547 3.960 0.001 0.000 0.324 161 G C -1.817 173.084 174.900 0.001 0.000 1.178 161 G CA -1.122 43.979 45.100 0.001 0.000 1.023 161 G HN -0.017 8.274 8.290 0.002 0.000 0.482 162 P HA 0.000 4.421 4.420 0.001 0.000 0.216 162 P CA 0.000 63.101 63.100 0.001 0.000 0.800 162 P CB 0.000 31.701 31.700 0.001 0.000 0.726