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 1mx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVDFNGYWKM LSNENFEEYL RALDVNVALR KIANLLKPDK EIVQDGDHMI DATA SEQUENCE IRTLSTFRNY IMDFQVGKEF EEDLTGIDDR KCMTTVSWDG DKLQCVQKGE DATA SEQUENCE KEGRGWTQWI EGDELHLEMR AEGVTCKQVF KKVH 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 P HA 0.000 4.394 4.420 -0.044 0.000 0.216 1 P C 0.000 177.259 177.300 -0.069 0.000 1.155 1 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 1 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 2 V N 0.213 120.068 119.914 -0.098 0.000 3.644 2 V HA 0.042 4.088 4.120 -0.124 0.000 0.267 2 V C -0.976 175.033 176.094 -0.141 0.000 1.277 2 V CA 0.107 62.317 62.300 -0.149 0.000 1.096 2 V CB 0.632 32.308 31.823 -0.245 0.000 0.828 2 V HN -0.066 8.069 8.190 -0.092 0.000 0.446 3 D N 0.688 121.039 120.400 -0.083 0.000 3.323 3 D HA -0.316 4.351 4.640 0.045 0.000 0.198 3 D C 0.743 177.080 176.300 0.061 0.000 1.187 3 D CA 0.867 54.871 54.000 0.008 0.000 0.932 3 D CB -1.090 39.729 40.800 0.031 0.000 0.814 3 D HN 0.013 8.295 8.370 -0.072 0.044 0.397 4 F N -1.259 118.744 119.950 0.088 0.000 2.257 4 F HA -0.482 4.194 4.527 0.248 0.000 0.302 4 F C 0.303 176.121 175.800 0.029 0.000 1.056 4 F CA 1.800 59.869 58.000 0.115 0.000 1.353 4 F CB -0.416 38.624 39.000 0.067 0.000 1.064 4 F HN 0.096 8.520 8.300 0.206 0.000 0.520 5 N N -0.534 118.272 118.700 0.177 0.000 2.355 5 N HA -0.351 4.444 4.740 -0.030 -0.073 0.282 5 N C -0.463 175.131 175.510 0.140 0.000 1.374 5 N CA 1.187 54.285 53.050 0.079 0.000 0.929 5 N CB -0.177 38.363 38.487 0.088 0.000 1.278 5 N HN -0.485 7.943 8.380 0.175 0.058 0.491 6 G N 2.667 111.445 108.800 -0.038 0.000 2.815 6 G HA2 0.340 4.437 3.960 0.228 0.000 0.305 6 G HA3 0.340 4.476 3.960 0.293 0.000 0.305 6 G C -2.909 171.899 174.900 -0.153 0.000 1.277 6 G CA -0.001 45.147 45.100 0.080 0.000 0.795 6 G HN -0.604 7.531 8.290 -0.258 0.000 0.528 7 Y N -1.237 119.040 120.300 -0.038 0.000 2.322 7 Y HA 0.262 4.726 4.550 -0.143 0.000 0.324 7 Y C -1.760 174.303 175.900 0.271 0.000 1.027 7 Y CA -0.896 57.185 58.100 -0.032 0.000 1.179 7 Y CB 2.649 41.066 38.460 -0.073 0.000 1.136 7 Y HN 0.230 8.789 8.280 0.466 0.000 0.449 8 W N 3.691 124.977 121.300 -0.023 0.000 2.361 8 W HA 0.359 5.056 4.660 0.061 0.000 0.314 8 W C -1.543 174.887 176.519 -0.147 0.000 1.041 8 W CA -3.182 54.137 57.345 -0.043 0.000 1.241 8 W CB 1.259 30.675 29.460 -0.073 0.000 1.279 8 W HN 0.291 8.457 8.180 -0.022 0.000 0.436 9 K N 1.904 122.390 120.400 0.144 0.000 2.118 9 K HA 0.334 4.646 4.320 -0.013 0.000 0.267 9 K C -0.858 175.773 176.600 0.052 0.000 0.991 9 K CA -1.183 55.131 56.287 0.045 0.000 0.916 9 K CB 2.191 34.729 32.500 0.062 0.000 1.041 9 K HN -0.064 8.304 8.250 0.197 0.000 0.455 10 M N 3.622 123.223 119.600 0.003 0.000 2.146 10 M HA -0.123 4.567 4.480 0.350 0.000 0.357 10 M C -0.800 175.548 176.300 0.079 0.000 1.261 10 M CA 1.041 56.402 55.300 0.103 0.000 1.106 10 M CB 0.419 33.025 32.600 0.010 0.000 1.612 10 M HN 0.488 8.753 8.290 -0.042 0.000 0.470 11 L N 5.665 126.949 121.223 0.101 0.000 2.347 11 L HA 0.273 4.625 4.340 0.020 0.000 0.196 11 L C 0.190 177.062 176.870 0.003 0.000 1.072 11 L CA 0.550 55.408 54.840 0.030 0.000 0.817 11 L CB 1.825 43.887 42.059 0.005 0.000 1.029 11 L HN 0.269 8.614 8.230 0.191 0.000 0.478 12 S N -1.835 113.859 115.700 -0.010 0.000 2.801 12 S HA 0.256 4.708 4.470 -0.031 0.000 0.312 12 S C -1.843 172.722 174.600 -0.058 0.000 1.112 12 S CA -0.867 57.311 58.200 -0.038 0.000 0.943 12 S CB 2.398 65.567 63.200 -0.053 0.000 1.269 12 S HN -0.227 8.082 8.310 -0.000 0.000 0.558 13 N N -0.102 118.554 118.700 -0.073 0.000 4.190 13 N HA -0.044 4.712 4.740 -0.146 -0.103 0.184 13 N C -1.838 173.646 175.510 -0.044 0.000 1.230 13 N CA 0.631 53.614 53.050 -0.111 0.000 0.927 13 N CB 1.080 39.463 38.487 -0.173 0.000 1.653 13 N HN 0.018 8.366 8.380 -0.053 0.000 0.832 14 E N 4.080 124.263 120.200 -0.028 0.000 2.212 14 E HA 0.290 4.655 4.350 0.024 0.000 0.270 14 E C -0.558 176.087 176.600 0.075 0.000 0.956 14 E CA -1.678 54.733 56.400 0.018 0.000 0.825 14 E CB 2.514 32.211 29.700 -0.005 0.000 1.167 14 E HN 0.278 8.600 8.360 -0.063 0.000 0.400 15 N N -0.543 118.209 118.700 0.088 0.000 2.666 15 N HA -0.379 4.418 4.740 0.095 0.000 0.249 15 N C -0.071 175.551 175.510 0.187 0.000 1.063 15 N CA 1.628 54.746 53.050 0.113 0.000 0.750 15 N CB -0.305 38.233 38.487 0.086 0.000 0.992 15 N HN 0.489 8.907 8.380 0.064 0.000 0.542 16 F N -2.045 117.919 119.950 0.023 0.000 2.325 16 F HA -0.332 4.195 4.527 -0.001 0.000 0.299 16 F C 1.169 177.055 175.800 0.144 0.000 1.090 16 F CA 2.497 60.524 58.000 0.045 0.000 1.392 16 F CB 0.275 39.265 39.000 -0.017 0.000 1.053 16 F HN -0.025 8.405 8.300 0.284 0.040 0.521 17 E N -0.749 119.482 120.200 0.052 0.000 2.112 17 E HA -0.312 3.952 4.350 -0.143 0.000 0.190 17 E C 2.104 178.684 176.600 -0.034 0.000 0.979 17 E CA 3.442 59.817 56.400 -0.043 0.000 0.814 17 E CB -0.950 28.761 29.700 0.019 0.000 0.762 17 E HN 0.222 8.672 8.360 0.151 0.000 0.460 18 E N -0.753 119.463 120.200 0.025 0.000 2.274 18 E HA -0.200 4.149 4.350 -0.003 0.000 0.194 18 E C 1.793 178.410 176.600 0.029 0.000 0.996 18 E CA 2.294 58.708 56.400 0.024 0.000 0.840 18 E CB -0.257 29.469 29.700 0.044 0.000 0.772 18 E HN 0.309 8.704 8.360 0.059 0.000 0.491 19 Y N 0.043 120.294 120.300 -0.081 0.000 2.293 19 Y HA -0.330 4.209 4.550 -0.019 0.000 0.291 19 Y C 1.073 176.901 175.900 -0.120 0.000 1.137 19 Y CA 3.657 61.712 58.100 -0.075 0.000 1.202 19 Y CB 0.000 38.428 38.460 -0.054 0.000 0.990 19 Y HN -0.627 7.595 8.280 0.143 0.143 0.537 20 L N -3.283 117.787 121.223 -0.255 0.000 2.240 20 L HA -0.298 3.772 4.340 -0.451 0.000 0.211 20 L C 1.493 178.243 176.870 -0.200 0.000 1.106 20 L CA 2.095 56.752 54.840 -0.306 0.000 0.793 20 L CB -0.610 41.310 42.059 -0.232 0.000 0.927 20 L HN -0.807 7.223 8.230 -0.138 0.117 0.446 21 R N -0.254 120.166 120.500 -0.134 0.000 2.090 21 R HA -0.289 4.008 4.340 -0.073 0.000 0.228 21 R C 2.239 178.488 176.300 -0.085 0.000 1.110 21 R CA 3.103 59.153 56.100 -0.083 0.000 0.973 21 R CB -0.134 30.138 30.300 -0.047 0.000 0.869 21 R HN -0.428 7.644 8.270 -0.118 0.127 0.440 22 A N -1.582 121.174 122.820 -0.106 0.000 1.968 22 A HA -0.159 4.129 4.320 -0.052 0.000 0.217 22 A C 0.921 178.432 177.584 -0.121 0.000 1.169 22 A CA 2.350 54.333 52.037 -0.090 0.000 0.638 22 A CB -0.144 18.816 19.000 -0.067 0.000 0.812 22 A HN -0.072 7.796 8.150 -0.119 0.211 0.446 23 L N -5.794 115.304 121.223 -0.208 0.000 2.611 23 L HA 0.006 4.266 4.340 -0.132 0.000 0.229 23 L C -1.383 175.421 176.870 -0.111 0.000 1.137 23 L CA -0.740 53.989 54.840 -0.185 0.000 0.901 23 L CB -0.106 41.773 42.059 -0.301 0.000 1.098 23 L HN -0.792 7.151 8.230 -0.279 0.120 0.456 24 D N -5.781 114.563 120.400 -0.094 0.000 2.751 24 D HA -0.348 4.336 4.640 -0.052 -0.075 0.233 24 D C -0.059 176.213 176.300 -0.048 0.000 1.149 24 D CA 1.350 55.315 54.000 -0.058 0.000 0.682 24 D CB -1.925 38.852 40.800 -0.038 0.000 1.068 24 D HN -0.707 7.377 8.370 -0.107 0.222 0.429 25 V N -5.284 114.593 119.914 -0.061 0.000 3.489 25 V HA 0.053 4.161 4.120 -0.019 0.000 0.297 25 V C -0.683 175.399 176.094 -0.020 0.000 1.071 25 V CA -1.084 61.197 62.300 -0.032 0.000 1.074 25 V CB 0.927 32.731 31.823 -0.031 0.000 1.188 25 V HN -0.340 7.793 8.190 -0.095 0.000 0.458 26 N N -1.603 117.097 118.700 0.001 0.000 2.444 26 N HA -0.066 4.675 4.740 0.002 0.000 0.255 26 N C 1.455 176.969 175.510 0.007 0.000 1.255 26 N CA 0.115 53.170 53.050 0.008 0.000 0.933 26 N CB 0.466 38.966 38.487 0.022 0.000 1.143 26 N HN 0.072 8.459 8.380 0.012 0.000 0.453 27 V N -0.760 119.158 119.914 0.007 0.000 2.453 27 V HA -0.224 3.894 4.120 -0.003 0.000 0.247 27 V C 1.003 177.106 176.094 0.015 0.000 1.048 27 V CA 3.012 65.316 62.300 0.006 0.000 1.049 27 V CB 0.250 32.076 31.823 0.004 0.000 0.672 27 V HN 0.073 8.268 8.190 0.008 0.000 0.457 28 A N -0.920 121.917 122.820 0.028 0.000 2.014 28 A HA -0.103 4.235 4.320 0.031 0.000 0.218 28 A C 2.114 179.733 177.584 0.057 0.000 1.163 28 A CA 2.638 54.699 52.037 0.040 0.000 0.652 28 A CB -1.270 17.760 19.000 0.051 0.000 0.808 28 A HN 0.028 8.195 8.150 0.028 0.000 0.449 29 L N -0.794 120.470 121.223 0.068 0.000 2.027 29 L HA -0.179 4.267 4.340 0.177 0.000 0.206 29 L C 1.355 178.250 176.870 0.043 0.000 1.074 29 L CA 2.450 57.352 54.840 0.104 0.000 0.745 29 L CB -0.563 41.568 42.059 0.119 0.000 0.898 29 L HN -0.390 7.844 8.230 0.054 0.029 0.433 30 R N -2.390 118.116 120.500 0.009 0.000 2.189 30 R HA -0.347 3.968 4.340 -0.041 0.000 0.218 30 R C 2.056 178.347 176.300 -0.014 0.000 1.074 30 R CA 3.036 59.123 56.100 -0.021 0.000 0.991 30 R CB -0.444 29.835 30.300 -0.035 0.000 0.883 30 R HN -0.577 7.701 8.270 0.012 0.000 0.457 31 K N -0.353 120.043 120.400 -0.008 0.000 2.031 31 K HA -0.178 4.138 4.320 -0.006 0.000 0.205 31 K C 2.519 179.097 176.600 -0.036 0.000 1.049 31 K CA 2.561 58.842 56.287 -0.010 0.000 0.939 31 K CB -0.230 32.271 32.500 0.002 0.000 0.717 31 K HN -0.652 7.445 8.250 0.003 0.155 0.438 32 I N -1.603 118.926 120.570 -0.069 0.000 2.333 32 I HA -0.254 3.841 4.170 -0.125 0.000 0.246 32 I C 1.820 177.770 176.117 -0.278 0.000 1.106 32 I CA 2.473 63.668 61.300 -0.174 0.000 1.411 32 I CB -0.267 37.593 38.000 -0.234 0.000 1.082 32 I HN -0.746 7.441 8.210 -0.038 0.000 0.420 33 A N -1.639 121.041 122.820 -0.233 0.000 1.940 33 A HA -0.317 3.826 4.320 -0.296 0.000 0.219 33 A C 1.540 179.170 177.584 0.078 0.000 1.176 33 A CA 3.021 54.992 52.037 -0.110 0.000 0.631 33 A CB -0.630 18.400 19.000 0.050 0.000 0.814 33 A HN 0.322 8.274 8.150 -0.155 0.105 0.446 34 N N -1.471 117.274 118.700 0.075 0.000 2.062 34 N HA -0.199 4.711 4.740 0.283 0.000 0.191 34 N C 1.837 177.376 175.510 0.048 0.000 1.042 34 N CA 2.206 55.333 53.050 0.129 0.000 0.845 34 N CB 0.174 38.715 38.487 0.090 0.000 1.024 34 N HN -0.713 7.678 8.380 0.019 0.000 0.424 35 L N -5.335 115.885 121.223 -0.004 0.000 2.263 35 L HA -0.203 4.133 4.340 -0.008 0.000 0.216 35 L C -0.158 176.689 176.870 -0.038 0.000 1.111 35 L CA 1.621 56.448 54.840 -0.021 0.000 0.773 35 L CB -0.303 41.739 42.059 -0.029 0.000 0.906 35 L HN -0.170 8.050 8.230 -0.016 0.000 0.439 36 L N -2.683 118.504 121.223 -0.061 0.000 2.416 36 L HA 0.051 4.356 4.340 -0.058 0.000 0.262 36 L C -1.223 175.600 176.870 -0.078 0.000 1.093 36 L CA -0.500 54.297 54.840 -0.072 0.000 0.801 36 L CB 1.343 43.331 42.059 -0.118 0.000 1.191 36 L HN -0.915 7.231 8.230 -0.067 0.044 0.459 37 K N -0.788 119.564 120.400 -0.080 0.000 2.695 37 K HA 0.333 4.540 4.320 -0.188 0.000 0.255 37 K C -2.619 173.924 176.600 -0.096 0.000 1.016 37 K CA -2.573 53.642 56.287 -0.120 0.000 0.928 37 K CB 0.038 32.478 32.500 -0.100 0.000 1.235 37 K HN -0.121 8.096 8.250 -0.056 0.000 0.467 38 P HA 0.158 4.547 4.420 -0.052 0.000 0.285 38 P C -1.680 175.522 177.300 -0.164 0.000 1.259 38 P CA -0.638 62.402 63.100 -0.100 0.000 0.794 38 P CB 0.898 32.548 31.700 -0.084 0.000 0.940 39 D N 2.994 123.315 120.400 -0.130 0.000 2.280 39 D HA 0.058 4.570 4.640 -0.213 0.000 0.243 39 D C -0.640 175.532 176.300 -0.213 0.000 1.129 39 D CA -0.839 53.063 54.000 -0.163 0.000 0.848 39 D CB 0.713 41.462 40.800 -0.085 0.000 1.107 39 D HN 0.140 8.459 8.370 -0.084 0.000 0.471 40 K N 2.653 122.863 120.400 -0.317 0.000 2.126 40 K HA 0.159 4.411 4.320 -0.292 -0.107 0.257 40 K C -0.748 175.639 176.600 -0.355 0.000 1.007 40 K CA -0.167 55.914 56.287 -0.343 0.000 0.928 40 K CB 2.160 34.401 32.500 -0.432 0.000 1.013 40 K HN -0.214 7.792 8.250 -0.408 0.000 0.473 41 E N 1.806 121.746 120.200 -0.435 0.000 2.311 41 E HA 0.326 4.388 4.350 -0.655 -0.105 0.281 41 E C -2.233 174.037 176.600 -0.551 0.000 0.905 41 E CA -0.651 55.405 56.400 -0.574 0.000 0.778 41 E CB 4.332 33.675 29.700 -0.595 0.000 1.240 41 E HN 0.492 8.618 8.360 -0.390 0.000 0.410 42 I N 4.267 124.463 120.570 -0.623 0.000 2.437 42 I HA 0.284 4.206 4.170 -0.413 0.000 0.298 42 I C -0.646 175.282 176.117 -0.315 0.000 0.984 42 I CA -0.675 60.340 61.300 -0.475 0.000 1.214 42 I CB 2.222 39.898 38.000 -0.539 0.000 1.365 42 I HN -0.109 7.666 8.210 -0.726 0.000 0.469 43 V N 6.119 125.887 119.914 -0.243 0.000 2.760 43 V HA 0.246 4.292 4.120 -0.123 0.000 0.309 43 V C -2.305 173.692 176.094 -0.161 0.000 1.077 43 V CA -0.849 61.352 62.300 -0.166 0.000 0.910 43 V CB 4.059 35.794 31.823 -0.147 0.000 1.008 43 V HN 0.620 8.653 8.190 -0.261 0.000 0.424 44 Q N 5.452 125.195 119.800 -0.096 0.000 2.296 44 Q HA 0.421 4.815 4.340 -0.199 -0.174 0.254 44 Q C -1.148 174.841 176.000 -0.017 0.000 0.936 44 Q CA -0.841 54.906 55.803 -0.093 0.000 0.834 44 Q CB 2.711 31.428 28.738 -0.034 0.000 1.340 44 Q HN 0.218 8.458 8.270 -0.051 0.000 0.428 45 D N 6.560 126.974 120.400 0.023 0.000 2.137 45 D HA -0.072 4.599 4.640 0.053 0.000 0.202 45 D C -0.555 175.776 176.300 0.052 0.000 0.970 45 D CA 1.293 55.336 54.000 0.072 0.000 0.837 45 D CB 1.337 42.226 40.800 0.149 0.000 0.981 45 D HN 0.141 8.512 8.370 0.002 0.000 0.475 46 G N 0.242 109.073 108.800 0.052 0.000 3.353 46 G HA2 -0.098 3.868 3.960 0.010 0.000 0.127 46 G HA3 -0.098 3.880 3.960 0.030 0.000 0.127 46 G C -0.880 174.033 174.900 0.021 0.000 1.167 46 G CA 0.601 45.717 45.100 0.027 0.000 1.459 46 G HN -0.680 7.649 8.290 0.065 0.000 0.702 47 D N 1.908 122.336 120.400 0.046 0.000 2.358 47 D HA 0.117 4.759 4.640 0.005 0.000 0.224 47 D C -1.480 174.886 176.300 0.110 0.000 1.123 47 D CA -0.262 53.764 54.000 0.044 0.000 0.833 47 D CB -0.405 40.416 40.800 0.036 0.000 0.946 47 D HN -0.098 8.309 8.370 0.062 0.000 0.505 48 H N -0.764 118.319 119.070 0.020 0.000 2.658 48 H HA 0.364 5.064 4.556 0.057 -0.111 0.337 48 H C -3.062 172.280 175.328 0.025 0.000 1.009 48 H CA -1.267 54.803 56.048 0.037 0.000 1.231 48 H CB 1.780 31.564 29.762 0.038 0.000 1.508 48 H HN -0.646 7.686 8.280 0.123 0.022 0.517 49 M N 7.306 126.670 119.600 -0.393 0.000 2.321 49 M HA 0.375 4.725 4.480 -0.410 -0.117 0.315 49 M C -2.448 173.587 176.300 -0.441 0.000 1.052 49 M CA -0.943 54.117 55.300 -0.401 0.000 0.936 49 M CB 3.682 36.197 32.600 -0.143 0.000 1.639 49 M HN 0.236 8.343 8.290 -0.125 0.108 0.433 50 I N 5.471 125.779 120.570 -0.436 0.000 2.389 50 I HA 0.241 4.235 4.170 -0.293 0.000 0.288 50 I C -1.772 174.175 176.117 -0.282 0.000 0.999 50 I CA -0.901 60.214 61.300 -0.308 0.000 1.129 50 I CB 1.971 39.854 38.000 -0.194 0.000 1.288 50 I HN 1.035 8.893 8.210 -0.409 0.107 0.444 51 I N 8.278 128.659 120.570 -0.315 0.000 2.291 51 I HA 0.200 4.192 4.170 -0.296 0.000 0.290 51 I C -1.708 174.273 176.117 -0.226 0.000 1.050 51 I CA -2.104 59.023 61.300 -0.288 0.000 1.245 51 I CB -0.532 37.296 38.000 -0.286 0.000 1.405 51 I HN 0.287 8.265 8.210 -0.387 0.000 0.478 52 R N 8.436 128.799 120.500 -0.228 0.000 2.338 52 R HA 0.324 4.589 4.340 -0.125 0.000 0.317 52 R C -1.734 174.456 176.300 -0.183 0.000 0.968 52 R CA -0.859 55.134 56.100 -0.178 0.000 0.849 52 R CB 2.938 33.127 30.300 -0.185 0.000 1.128 52 R HN 0.613 8.716 8.270 -0.279 0.000 0.448 53 T N 4.862 119.352 114.554 -0.107 0.000 2.861 53 T HA 0.421 4.836 4.350 -0.159 -0.160 0.287 53 T C -1.028 173.646 174.700 -0.044 0.000 1.003 53 T CA -0.689 61.353 62.100 -0.098 0.000 0.977 53 T CB 2.200 71.032 68.868 -0.059 0.000 0.996 53 T HN -0.050 8.157 8.240 -0.056 0.000 0.448 54 L N 7.427 128.618 121.223 -0.053 0.000 2.417 54 L HA 0.402 4.737 4.340 -0.008 0.000 0.259 54 L C -1.214 175.662 176.870 0.010 0.000 1.023 54 L CA -0.206 54.622 54.840 -0.020 0.000 0.901 54 L CB 0.563 42.598 42.059 -0.040 0.000 1.227 54 L HN 0.018 8.197 8.230 -0.085 0.000 0.454 55 S N 1.990 117.721 115.700 0.052 0.000 2.513 55 S HA 0.376 4.885 4.470 0.064 0.000 0.299 55 S C 0.676 175.337 174.600 0.101 0.000 1.087 55 S CA -1.555 56.700 58.200 0.093 0.000 1.012 55 S CB 2.557 65.855 63.200 0.164 0.000 1.044 55 S HN -0.097 8.249 8.310 0.061 0.000 0.485 56 T N -0.738 113.878 114.554 0.105 0.000 3.007 56 T HA -0.152 4.229 4.350 0.050 0.000 0.270 56 T C -0.042 174.730 174.700 0.120 0.000 1.107 56 T CA 1.953 64.105 62.100 0.086 0.000 1.118 56 T CB 0.099 69.013 68.868 0.076 0.000 0.889 56 T HN 0.256 8.556 8.240 0.101 0.000 0.506 57 F N 4.117 124.084 119.950 0.029 0.000 2.375 57 F HA 0.050 4.597 4.527 0.032 0.000 0.362 57 F C -1.168 174.663 175.800 0.051 0.000 1.129 57 F CA -1.135 56.889 58.000 0.040 0.000 1.154 57 F CB 0.206 39.237 39.000 0.051 0.000 1.205 57 F HN -0.711 7.713 8.300 0.301 0.056 0.513 58 R N 7.566 127.767 120.500 -0.498 0.000 2.375 58 R HA -0.379 3.779 4.340 -0.303 0.000 0.294 58 R C -1.724 174.495 176.300 -0.135 0.000 1.050 58 R CA -0.030 55.825 56.100 -0.408 0.000 0.957 58 R CB -0.986 28.910 30.300 -0.673 0.000 2.594 58 R HN 0.512 8.517 8.270 -0.443 0.000 0.518 59 N N 2.732 121.385 118.700 -0.080 0.000 2.301 59 N HA -0.320 4.444 4.740 0.039 0.000 0.267 59 N C -0.578 174.925 175.510 -0.013 0.000 1.304 59 N CA 0.260 53.302 53.050 -0.013 0.000 0.851 59 N CB -0.115 38.353 38.487 -0.031 0.000 1.070 59 N HN 0.006 8.324 8.380 -0.102 0.000 0.483 60 Y N 6.332 126.624 120.300 -0.014 0.000 2.907 60 Y HA 0.076 4.632 4.550 0.010 0.000 0.332 60 Y C -1.922 173.957 175.900 -0.035 0.000 1.211 60 Y CA -1.501 56.599 58.100 -0.001 0.000 1.387 60 Y CB -0.313 38.167 38.460 0.034 0.000 1.396 60 Y HN 0.380 8.770 8.280 0.183 0.000 0.519 61 I N 3.142 123.759 120.570 0.079 0.000 2.377 61 I HA 0.228 4.413 4.170 0.026 0.000 0.293 61 I C -0.300 175.825 176.117 0.013 0.000 0.987 61 I CA -2.104 59.214 61.300 0.029 0.000 1.185 61 I CB 0.753 38.740 38.000 -0.022 0.000 1.341 61 I HN -0.573 7.617 8.210 -0.033 0.000 0.455 62 M N 5.767 125.334 119.600 -0.055 0.000 2.591 62 M HA 0.469 4.904 4.480 -0.074 0.000 0.306 62 M C -2.137 173.979 176.300 -0.306 0.000 1.190 62 M CA -1.316 53.877 55.300 -0.177 0.000 0.889 62 M CB 3.634 36.030 32.600 -0.340 0.000 1.728 62 M HN 0.638 8.875 8.290 -0.089 0.000 0.458 63 D N -1.740 118.490 120.400 -0.284 0.000 2.527 63 D HA 0.484 4.981 4.640 -0.239 0.000 0.233 63 D C -1.864 174.249 176.300 -0.311 0.000 1.063 63 D CA -1.108 52.797 54.000 -0.158 0.000 0.880 63 D CB 3.637 44.517 40.800 0.134 0.000 1.457 63 D HN 0.097 8.368 8.370 -0.166 0.000 0.475 64 F N -1.920 117.919 119.950 -0.184 0.000 2.685 64 F HA 0.234 4.233 4.527 -0.881 0.000 0.315 64 F C -1.722 174.045 175.800 -0.055 0.000 1.126 64 F CA -2.034 55.728 58.000 -0.397 0.000 0.950 64 F CB 4.388 43.104 39.000 -0.473 0.000 1.360 64 F HN 0.608 8.805 8.300 -0.026 0.088 0.469 65 Q N -0.083 119.833 119.800 0.193 0.000 2.275 65 Q HA 0.376 4.966 4.340 0.183 -0.140 0.266 65 Q C -0.966 175.066 176.000 0.054 0.000 1.002 65 Q CA -1.253 54.658 55.803 0.180 0.000 0.761 65 Q CB 2.282 31.174 28.738 0.257 0.000 1.255 65 Q HN 0.412 8.705 8.270 0.038 0.000 0.446 66 V N 4.401 124.335 119.914 0.033 0.000 2.572 66 V HA -0.487 3.610 4.120 -0.038 0.000 0.291 66 V C 1.391 177.511 176.094 0.044 0.000 1.039 66 V CA 1.672 63.976 62.300 0.005 0.000 1.055 66 V CB -0.332 31.485 31.823 -0.010 0.000 0.969 66 V HN -0.139 8.084 8.190 0.056 0.000 0.482 67 G N 8.266 117.103 108.800 0.061 0.000 2.245 67 G HA2 -0.462 3.569 3.960 0.118 0.000 0.264 67 G HA3 -0.462 3.568 3.960 0.116 0.000 0.264 67 G C -1.434 173.507 174.900 0.067 0.000 0.985 67 G CA 0.424 45.580 45.100 0.093 0.000 0.625 67 G HN 0.515 8.828 8.290 0.038 0.000 0.536 68 K N 2.359 122.796 120.400 0.062 0.000 2.274 68 K HA 0.225 4.582 4.320 0.060 0.000 0.262 68 K C -0.454 176.198 176.600 0.085 0.000 0.961 68 K CA -1.806 54.525 56.287 0.072 0.000 0.833 68 K CB 1.307 33.860 32.500 0.089 0.000 1.102 68 K HN -0.738 7.446 8.250 0.058 0.100 0.436 69 E N 6.112 126.351 120.200 0.065 0.000 2.604 69 E HA -0.346 4.034 4.350 0.049 0.000 0.267 69 E C -1.167 175.517 176.600 0.140 0.000 0.970 69 E CA 1.388 57.828 56.400 0.068 0.000 0.956 69 E CB 0.411 30.130 29.700 0.032 0.000 0.939 69 E HN 0.320 8.709 8.360 0.049 0.000 0.465 70 F N 5.716 125.635 119.950 -0.051 0.000 2.561 70 F HA 0.327 4.869 4.527 0.024 0.000 0.321 70 F C -2.168 173.633 175.800 0.002 0.000 1.065 70 F CA -1.101 56.891 58.000 -0.014 0.000 0.934 70 F CB 4.149 43.118 39.000 -0.053 0.000 1.215 70 F HN 0.745 9.043 8.300 0.152 0.093 0.471 71 E N 4.194 124.121 120.200 -0.454 0.000 2.312 71 E HA 0.392 4.836 4.350 -0.051 -0.124 0.267 71 E C -1.952 174.515 176.600 -0.222 0.000 0.894 71 E CA -2.054 54.215 56.400 -0.219 0.000 0.773 71 E CB 3.481 33.061 29.700 -0.200 0.000 1.241 71 E HN 0.221 7.886 8.360 -1.158 0.000 0.432 72 E N 1.784 121.981 120.200 -0.005 0.000 2.356 72 E HA 0.311 4.693 4.350 0.053 0.000 0.275 72 E C -2.090 174.543 176.600 0.056 0.000 0.904 72 E CA -1.092 55.357 56.400 0.081 0.000 0.757 72 E CB 3.948 33.801 29.700 0.256 0.000 1.232 72 E HN -0.124 8.244 8.360 0.013 0.000 0.442 73 D N 2.849 123.278 120.400 0.050 0.000 2.593 73 D HA 0.304 4.964 4.640 0.034 0.000 0.251 73 D C -1.236 175.085 176.300 0.036 0.000 1.140 73 D CA -0.534 53.484 54.000 0.031 0.000 0.855 73 D CB 1.928 42.729 40.800 0.002 0.000 1.267 73 D HN 0.064 8.470 8.370 0.060 0.000 0.532 74 L N 1.989 123.236 121.223 0.040 0.000 2.365 74 L HA 0.451 4.793 4.340 0.004 0.000 0.273 74 L C 0.128 177.006 176.870 0.013 0.000 1.000 74 L CA -0.626 54.231 54.840 0.029 0.000 0.819 74 L CB 2.505 44.608 42.059 0.074 0.000 1.284 74 L HN -0.053 8.204 8.230 0.044 0.000 0.418 75 T N -0.553 113.996 114.554 -0.009 0.000 3.087 75 T HA 0.107 4.457 4.350 0.001 0.000 0.283 75 T C 0.517 175.210 174.700 -0.012 0.000 0.956 75 T CA 0.611 62.705 62.100 -0.009 0.000 0.894 75 T CB 0.414 69.270 68.868 -0.020 0.000 1.160 75 T HN 0.228 8.450 8.240 -0.030 0.000 0.532 76 G N 1.359 110.150 108.800 -0.015 0.000 2.727 76 G HA2 0.166 4.123 3.960 -0.005 0.000 0.207 76 G HA3 0.166 4.100 3.960 -0.043 0.000 0.207 76 G C -1.109 173.818 174.900 0.045 0.000 1.060 76 G CA -0.020 45.075 45.100 -0.008 0.000 0.814 76 G HN -0.229 8.049 8.290 -0.020 0.000 0.576 77 I N -2.490 118.122 120.570 0.070 0.000 2.418 77 I HA 0.269 4.515 4.170 0.126 0.000 0.287 77 I C -1.058 175.116 176.117 0.095 0.000 1.008 77 I CA -2.030 59.347 61.300 0.128 0.000 1.104 77 I CB 0.640 38.791 38.000 0.252 0.000 1.264 77 I HN -0.726 7.513 8.210 0.048 0.000 0.438 78 D N 1.160 121.594 120.400 0.055 0.000 2.814 78 D HA -0.414 4.229 4.640 0.006 0.000 0.225 78 D C -1.018 175.304 176.300 0.037 0.000 1.170 78 D CA 0.744 54.760 54.000 0.026 0.000 0.638 78 D CB -1.003 39.797 40.800 0.001 0.000 1.050 78 D HN 0.477 8.876 8.370 0.047 0.000 0.418 79 D N -6.964 113.459 120.400 0.039 0.000 7.621 79 D HA -0.531 4.236 4.640 0.039 -0.104 0.167 79 D C 0.149 176.468 176.300 0.032 0.000 1.247 79 D CA 1.244 55.264 54.000 0.033 0.000 0.865 79 D CB -1.427 39.384 40.800 0.018 0.000 1.601 79 D HN 0.279 8.621 8.370 0.039 0.051 0.904 80 R N -0.075 120.454 120.500 0.047 0.000 2.808 80 R HA 0.268 4.626 4.340 0.030 0.000 0.272 80 R C -1.388 174.943 176.300 0.052 0.000 0.995 80 R CA -1.442 54.685 56.100 0.044 0.000 0.917 80 R CB 4.362 34.691 30.300 0.048 0.000 1.217 80 R HN 0.142 8.451 8.270 0.064 0.000 0.471 81 K N 1.729 122.152 120.400 0.038 0.000 2.324 81 K HA 0.798 5.316 4.320 0.049 -0.168 0.253 81 K C -0.525 176.095 176.600 0.034 0.000 0.932 81 K CA -1.402 54.907 56.287 0.036 0.000 0.799 81 K CB 2.015 34.525 32.500 0.017 0.000 1.154 81 K HN 0.209 8.477 8.250 0.030 0.000 0.425 82 C N -1.672 117.652 119.300 0.040 0.000 3.236 82 C HA 0.416 4.968 4.460 0.019 -0.080 0.312 82 C C -2.061 172.944 174.990 0.026 0.000 1.374 82 C CA -2.881 56.154 59.018 0.029 0.000 1.455 82 C CB 3.875 31.633 27.740 0.031 0.000 1.834 82 C HN 0.128 8.390 8.230 0.053 0.000 0.460 83 M N 0.680 120.286 119.600 0.011 0.000 2.114 83 M HA 0.431 5.048 4.480 0.018 -0.126 0.332 83 M C -0.980 175.321 176.300 0.001 0.000 1.014 83 M CA -0.801 54.504 55.300 0.009 0.000 0.956 83 M CB 2.022 34.620 32.600 -0.002 0.000 1.551 83 M HN 0.316 8.490 8.290 0.003 0.117 0.427 84 T N 8.486 123.058 114.554 0.030 0.000 2.829 84 T HA 0.636 5.163 4.350 -0.090 -0.232 0.280 84 T C -0.977 173.688 174.700 -0.058 0.000 0.999 84 T CA -0.938 61.139 62.100 -0.038 0.000 0.983 84 T CB 2.627 71.468 68.868 -0.044 0.000 0.968 84 T HN 0.746 9.038 8.240 0.086 0.000 0.446 85 T N 7.869 122.344 114.554 -0.132 0.000 2.840 85 T HA 0.248 4.535 4.350 -0.104 0.000 0.287 85 T C -1.849 172.726 174.700 -0.210 0.000 0.991 85 T CA -0.428 61.596 62.100 -0.126 0.000 0.964 85 T CB 1.934 70.765 68.868 -0.062 0.000 0.954 85 T HN 0.114 8.265 8.240 -0.148 0.000 0.438 86 V N 5.196 124.940 119.914 -0.283 0.000 2.370 86 V HA 1.009 5.209 4.120 -0.257 -0.234 0.279 86 V C -1.668 174.366 176.094 -0.100 0.000 1.029 86 V CA -3.047 59.074 62.300 -0.297 0.000 0.870 86 V CB 0.613 32.092 31.823 -0.573 0.000 0.984 86 V HN 0.430 8.459 8.190 -0.269 0.000 0.451 87 S N 5.697 121.392 115.700 -0.008 0.000 2.732 87 S HA 0.565 5.149 4.470 0.190 0.000 0.293 87 S C -2.501 172.242 174.600 0.237 0.000 1.159 87 S CA -0.560 57.715 58.200 0.125 0.000 0.847 87 S CB 3.180 66.424 63.200 0.074 0.000 1.169 87 S HN -0.088 8.204 8.310 -0.029 0.000 0.501 88 W N -0.087 121.232 121.300 0.033 0.000 2.393 88 W HA 0.669 5.525 4.660 0.101 -0.136 0.315 88 W C -0.886 175.674 176.519 0.067 0.000 1.009 88 W CA -2.499 54.892 57.345 0.076 0.000 1.313 88 W CB 1.020 30.536 29.460 0.094 0.000 1.269 88 W HN -0.089 8.368 8.180 0.462 0.000 0.420 89 D N 3.338 123.728 120.400 -0.017 0.000 2.085 89 D HA -0.175 4.320 4.640 -0.242 0.000 0.199 89 D C -0.372 175.784 176.300 -0.240 0.000 0.981 89 D CA 2.146 56.057 54.000 -0.148 0.000 0.834 89 D CB 0.728 41.524 40.800 -0.006 0.000 0.992 89 D HN 0.214 8.665 8.370 0.134 0.000 0.457 90 G N -1.120 107.675 108.800 -0.008 0.000 3.495 90 G HA2 0.114 4.043 3.960 -0.051 0.000 0.178 90 G HA3 0.114 4.100 3.960 0.043 0.000 0.178 90 G C -1.242 173.831 174.900 0.288 0.000 1.262 90 G CA 0.022 45.160 45.100 0.062 0.000 1.096 90 G HN -0.113 8.247 8.290 0.117 0.000 0.727 91 D N 2.969 123.480 120.400 0.186 0.000 3.072 91 D HA 0.206 4.991 4.640 0.242 0.000 0.250 91 D C -1.135 175.260 176.300 0.159 0.000 1.304 91 D CA 0.002 54.100 54.000 0.164 0.000 0.861 91 D CB -1.585 39.235 40.800 0.033 0.000 1.062 91 D HN 0.225 8.661 8.370 0.110 0.000 0.481 92 K N -3.699 116.885 120.400 0.307 0.000 2.234 92 K HA 0.475 5.070 4.320 0.460 0.000 0.263 92 K C -2.302 174.588 176.600 0.482 0.000 1.006 92 K CA -1.738 54.793 56.287 0.406 0.000 0.854 92 K CB 3.297 36.009 32.500 0.352 0.000 1.497 92 K HN -0.802 7.565 8.250 0.341 0.087 0.417 93 L N -1.416 120.049 121.223 0.404 0.000 2.424 93 L HA 0.681 5.343 4.340 0.226 -0.187 0.258 93 L C -1.990 174.996 176.870 0.194 0.000 0.995 93 L CA -0.877 54.106 54.840 0.238 0.000 0.821 93 L CB 4.454 46.545 42.059 0.053 0.000 1.383 93 L HN -0.064 8.418 8.230 0.419 0.000 0.410 94 Q N -0.207 119.660 119.800 0.113 0.000 2.418 94 Q HA 0.458 4.871 4.340 0.122 0.000 0.282 94 Q C -1.984 174.010 176.000 -0.010 0.000 1.044 94 Q CA -0.785 55.066 55.803 0.080 0.000 0.813 94 Q CB 5.469 34.248 28.738 0.068 0.000 1.428 94 Q HN -0.177 8.139 8.270 0.077 0.000 0.402 95 C N 0.882 120.161 119.300 -0.035 0.000 2.481 95 C HA 0.839 5.431 4.460 -0.191 -0.246 0.324 95 C C -1.401 173.496 174.990 -0.155 0.000 1.170 95 C CA -2.612 56.306 59.018 -0.166 0.000 1.361 95 C CB 2.803 30.347 27.740 -0.327 0.000 1.977 95 C HN 0.327 8.573 8.230 0.027 0.000 0.459 96 V N 3.756 123.584 119.914 -0.143 0.000 2.275 96 V HA 0.219 4.291 4.120 -0.080 0.000 0.272 96 V C -1.403 174.623 176.094 -0.114 0.000 1.028 96 V CA -1.463 60.778 62.300 -0.099 0.000 0.810 96 V CB 1.685 33.475 31.823 -0.056 0.000 1.043 96 V HN -0.099 8.001 8.190 -0.150 0.000 0.453 97 Q N 9.643 129.363 119.800 -0.133 0.000 2.613 97 Q HA -0.094 4.179 4.340 -0.110 0.000 0.228 97 Q C -0.282 175.693 176.000 -0.042 0.000 1.318 97 Q CA -0.891 54.848 55.803 -0.107 0.000 0.907 97 Q CB -1.452 27.218 28.738 -0.113 0.000 1.593 97 Q HN 0.489 8.675 8.270 -0.140 0.000 0.559 98 K N 4.335 124.716 120.400 -0.032 0.000 2.237 98 K HA -0.118 4.195 4.320 -0.012 0.000 0.283 98 K C -0.555 176.043 176.600 -0.003 0.000 1.080 98 K CA 0.364 56.642 56.287 -0.014 0.000 0.965 98 K CB -0.749 31.742 32.500 -0.014 0.000 1.098 98 K HN 0.620 8.734 8.250 -0.041 0.111 0.434 99 G N 3.856 112.658 108.800 0.003 0.000 2.664 99 G HA2 0.243 4.208 3.960 0.007 0.000 0.303 99 G HA3 0.243 4.212 3.960 0.014 0.000 0.303 99 G C -1.495 173.411 174.900 0.011 0.000 1.243 99 G CA -0.288 44.818 45.100 0.009 0.000 0.826 99 G HN -0.373 7.919 8.290 0.003 0.000 0.498 100 E N 1.504 121.712 120.200 0.014 0.000 2.718 100 E HA 0.142 4.498 4.350 0.010 0.000 0.263 100 E C 0.209 176.819 176.600 0.017 0.000 1.434 100 E CA 0.112 56.520 56.400 0.013 0.000 1.106 100 E CB 0.562 30.269 29.700 0.011 0.000 1.029 100 E HN 0.213 8.583 8.360 0.016 0.000 0.631 101 K N -3.838 116.571 120.400 0.016 0.000 2.778 101 K HA -0.206 4.124 4.320 0.016 0.000 0.687 101 K C -0.637 175.975 176.600 0.021 0.000 2.569 101 K CA 0.463 56.762 56.287 0.020 0.000 1.843 101 K CB -0.323 32.194 32.500 0.029 0.000 2.761 101 K HN 0.192 8.449 8.250 0.012 0.000 0.161 102 E N -1.248 118.966 120.200 0.023 0.000 2.216 102 E HA -0.046 4.314 4.350 0.018 0.000 0.192 102 E C 0.491 177.109 176.600 0.030 0.000 0.973 102 E CA 0.769 57.182 56.400 0.022 0.000 0.851 102 E CB 0.601 30.313 29.700 0.019 0.000 0.804 102 E HN 0.228 8.602 8.360 0.024 0.000 0.477 103 G N 0.356 109.182 108.800 0.042 0.000 3.764 103 G HA2 0.216 4.206 3.960 0.051 0.000 0.333 103 G HA3 0.216 4.213 3.960 0.062 0.000 0.333 103 G C -2.443 172.508 174.900 0.086 0.000 1.551 103 G CA -0.405 44.730 45.100 0.059 0.000 0.995 103 G HN -0.243 8.072 8.290 0.042 0.000 0.485 104 R N 2.645 123.191 120.500 0.077 0.000 2.480 104 R HA 0.287 4.890 4.340 0.155 -0.170 0.306 104 R C -0.890 175.453 176.300 0.072 0.000 0.958 104 R CA -0.998 55.161 56.100 0.098 0.000 0.861 104 R CB 2.373 32.716 30.300 0.071 0.000 1.171 104 R HN -0.130 8.172 8.270 0.054 0.000 0.445 105 G N 5.067 113.938 108.800 0.118 0.000 2.329 105 G HA2 -0.012 3.838 3.960 -0.183 0.000 0.308 105 G HA3 -0.012 3.957 3.960 0.015 0.000 0.308 105 G C -2.736 172.315 174.900 0.251 0.000 1.587 105 G CA -0.237 44.878 45.100 0.026 0.000 0.978 105 G HN -0.374 8.060 8.290 0.240 0.000 0.685 106 W N -1.231 120.116 121.300 0.079 0.000 2.736 106 W HA 0.927 5.805 4.660 0.066 -0.178 0.355 106 W C -0.555 176.001 176.519 0.062 0.000 1.102 106 W CA -4.281 53.108 57.345 0.074 0.000 1.164 106 W CB 2.844 32.361 29.460 0.093 0.000 1.422 106 W HN -0.355 7.774 8.180 -0.085 0.000 0.572 107 T N 1.243 115.978 114.554 0.300 0.000 2.881 107 T HA 0.287 4.756 4.350 0.198 0.000 0.290 107 T C -2.054 172.775 174.700 0.215 0.000 1.000 107 T CA -0.272 61.946 62.100 0.198 0.000 0.978 107 T CB 2.719 71.651 68.868 0.106 0.000 0.997 107 T HN 0.190 8.605 8.240 0.291 0.000 0.443 108 Q N 5.274 125.232 119.800 0.264 0.000 2.359 108 Q HA 0.480 4.993 4.340 0.288 0.000 0.275 108 Q C -1.769 174.505 176.000 0.457 0.000 1.082 108 Q CA -1.918 54.086 55.803 0.335 0.000 0.849 108 Q CB 4.053 33.009 28.738 0.363 0.000 1.377 108 Q HN 0.132 8.553 8.270 0.252 0.000 0.452 109 W N 2.036 123.456 121.300 0.200 0.000 3.235 109 W HA 0.150 4.943 4.660 0.221 0.000 0.318 109 W C -3.521 173.056 176.519 0.096 0.000 1.124 109 W CA -0.441 57.004 57.345 0.166 0.000 1.110 109 W CB 1.474 31.000 29.460 0.109 0.000 1.415 109 W HN 0.152 8.616 8.180 0.474 0.000 0.563 110 I N 2.339 122.779 120.570 -0.216 0.000 2.465 110 I HA 0.165 4.266 4.170 -0.115 0.000 0.291 110 I C -0.733 175.054 176.117 -0.550 0.000 1.014 110 I CA -0.693 60.441 61.300 -0.277 0.000 1.093 110 I CB 2.885 40.750 38.000 -0.226 0.000 1.267 110 I HN 0.555 8.498 8.210 -0.445 0.000 0.431 111 E N 8.051 128.135 120.200 -0.193 0.000 3.012 111 E HA 0.118 4.331 4.350 -0.229 0.000 0.228 111 E C 0.112 176.661 176.600 -0.085 0.000 1.184 111 E CA -1.558 54.806 56.400 -0.061 0.000 1.407 111 E CB -0.243 29.662 29.700 0.340 0.000 1.438 111 E HN 0.235 8.544 8.360 -0.084 0.000 0.435 112 G N 3.729 112.438 108.800 -0.153 0.000 4.026 112 G HA2 -0.442 3.444 3.960 -0.123 0.000 0.309 112 G HA3 -0.442 3.470 3.960 -0.080 0.000 0.309 112 G C -0.009 174.830 174.900 -0.103 0.000 1.411 112 G CA 1.602 46.635 45.100 -0.112 0.000 1.037 112 G HN -0.220 7.876 8.290 -0.227 0.058 0.687 113 D N 4.378 124.728 120.400 -0.083 0.000 2.369 113 D HA 0.130 4.730 4.640 -0.067 0.000 0.211 113 D C -1.378 174.844 176.300 -0.130 0.000 1.077 113 D CA -0.274 53.679 54.000 -0.079 0.000 0.842 113 D CB 0.225 41.000 40.800 -0.041 0.000 0.947 113 D HN 0.055 8.386 8.370 -0.066 0.000 0.509 114 E N -3.615 116.482 120.200 -0.171 0.000 2.308 114 E HA 0.382 4.674 4.350 -0.280 -0.109 0.275 114 E C -1.948 174.463 176.600 -0.316 0.000 0.890 114 E CA -1.892 54.355 56.400 -0.254 0.000 0.754 114 E CB 3.058 32.615 29.700 -0.239 0.000 1.207 114 E HN -0.755 7.362 8.360 -0.136 0.161 0.426 115 L N 1.979 122.936 121.223 -0.444 0.000 2.371 115 L HA 0.202 4.546 4.340 -0.240 -0.148 0.272 115 L C -0.452 176.147 176.870 -0.452 0.000 1.124 115 L CA -0.700 53.889 54.840 -0.420 0.000 0.816 115 L CB 0.953 42.679 42.059 -0.554 0.000 1.129 115 L HN -0.034 7.932 8.230 -0.440 0.000 0.448 116 H N 3.083 122.104 119.070 -0.082 0.000 2.379 116 H HA 0.243 4.661 4.556 -0.229 0.000 0.229 116 H C -1.571 173.655 175.328 -0.170 0.000 1.423 116 H CA -1.157 54.802 56.048 -0.149 0.000 1.375 116 H CB -0.640 29.040 29.762 -0.137 0.000 1.592 116 H HN -0.242 8.132 8.280 0.156 0.000 0.507 117 L N 1.964 123.099 121.223 -0.148 0.000 2.399 117 L HA 0.511 5.064 4.340 0.019 -0.202 0.266 117 L C -1.272 175.533 176.870 -0.107 0.000 1.114 117 L CA -1.161 53.621 54.840 -0.097 0.000 0.804 117 L CB 2.462 44.427 42.059 -0.157 0.000 1.146 117 L HN -0.540 7.477 8.230 -0.356 0.000 0.451 118 E N 1.390 121.571 120.200 -0.032 0.000 2.292 118 E HA 0.508 4.934 4.350 -0.071 -0.118 0.272 118 E C -1.511 175.108 176.600 0.031 0.000 0.881 118 E CA -1.459 54.925 56.400 -0.027 0.000 0.754 118 E CB 3.309 33.001 29.700 -0.014 0.000 1.201 118 E HN 0.123 8.506 8.360 0.039 0.000 0.425 119 M N 3.145 122.743 119.600 -0.004 0.000 2.197 119 M HA 0.395 5.012 4.480 0.227 0.000 0.301 119 M C -1.814 174.587 176.300 0.167 0.000 0.987 119 M CA -0.433 54.906 55.300 0.065 0.000 0.921 119 M CB 3.862 36.336 32.600 -0.211 0.000 1.569 119 M HN 1.056 9.212 8.290 -0.042 0.109 0.431 120 R N 2.823 123.489 120.500 0.278 0.000 2.832 120 R HA 0.522 5.221 4.340 0.226 -0.224 0.271 120 R C -1.721 174.761 176.300 0.303 0.000 0.996 120 R CA -2.451 53.798 56.100 0.249 0.000 0.977 120 R CB 3.061 33.461 30.300 0.166 0.000 1.168 120 R HN -0.213 8.271 8.270 0.358 0.000 0.482 121 A N -0.130 122.822 122.820 0.221 0.000 2.538 121 A HA 0.138 4.618 4.320 0.134 -0.080 0.293 121 A C -0.575 177.051 177.584 0.070 0.000 1.065 121 A CA 0.139 52.261 52.037 0.142 0.000 0.936 121 A CB 0.932 19.989 19.000 0.095 0.000 1.481 121 A HN -0.059 8.201 8.150 0.182 0.000 0.394 122 E N 3.438 123.671 120.200 0.054 0.000 3.628 122 E HA -0.372 3.995 4.350 0.028 0.000 0.309 122 E C -0.133 176.488 176.600 0.036 0.000 0.839 122 E CA 0.844 57.263 56.400 0.032 0.000 1.123 122 E CB -0.896 28.810 29.700 0.010 0.000 1.568 122 E HN 0.584 8.983 8.360 0.065 0.000 0.440 123 G N -4.042 104.789 108.800 0.052 0.000 2.154 123 G HA2 -0.189 3.799 3.960 0.047 0.000 0.186 123 G HA3 -0.189 3.792 3.960 0.035 0.000 0.186 123 G C -0.778 174.155 174.900 0.055 0.000 1.000 123 G CA -0.135 44.994 45.100 0.047 0.000 0.664 123 G HN -0.227 8.046 8.290 0.070 0.059 0.513 124 V N -2.653 117.308 119.914 0.079 0.000 2.257 124 V HA 0.373 4.533 4.120 0.067 0.000 0.269 124 V C -1.286 174.879 176.094 0.119 0.000 1.040 124 V CA -2.022 60.332 62.300 0.091 0.000 0.813 124 V CB -1.275 30.608 31.823 0.099 0.000 1.065 124 V HN -0.955 7.290 8.190 0.091 0.000 0.457 125 T N 8.934 123.537 114.554 0.083 0.000 2.743 125 T HA 0.046 4.606 4.350 0.095 -0.153 0.290 125 T C -0.391 174.341 174.700 0.052 0.000 0.908 125 T CA 1.858 64.000 62.100 0.070 0.000 1.092 125 T CB -0.433 68.458 68.868 0.039 0.000 0.882 125 T HN 0.401 8.677 8.240 0.061 0.000 0.531 126 C N 8.344 127.675 119.300 0.052 0.000 2.397 126 C HA 0.527 5.005 4.460 0.031 0.000 0.343 126 C C -1.864 173.101 174.990 -0.042 0.000 1.188 126 C CA -2.322 56.708 59.018 0.019 0.000 1.992 126 C CB 2.760 30.516 27.740 0.026 0.000 2.358 126 C HN 0.930 9.096 8.230 0.072 0.108 0.518 127 K N 2.283 122.645 120.400 -0.063 0.000 2.435 127 K HA 0.366 4.714 4.320 -0.131 -0.106 0.251 127 K C -1.710 174.793 176.600 -0.161 0.000 0.954 127 K CA -0.843 55.377 56.287 -0.112 0.000 0.820 127 K CB 3.460 35.911 32.500 -0.082 0.000 1.292 127 K HN 0.075 8.301 8.250 -0.040 0.000 0.436 128 Q N 1.599 121.239 119.800 -0.267 0.000 2.337 128 Q HA 0.359 4.571 4.340 -0.212 0.000 0.260 128 Q C -2.105 173.506 176.000 -0.648 0.000 0.982 128 Q CA -0.718 54.881 55.803 -0.340 0.000 0.734 128 Q CB 3.182 31.773 28.738 -0.245 0.000 1.272 128 Q HN -0.074 8.017 8.270 -0.298 0.000 0.461 129 V N 4.906 124.575 119.914 -0.409 0.000 2.461 129 V HA 0.131 4.008 4.120 -0.699 -0.175 0.275 129 V C -0.993 174.932 176.094 -0.281 0.000 1.047 129 V CA -0.506 61.507 62.300 -0.479 0.000 0.955 129 V CB 0.966 32.593 31.823 -0.326 0.000 0.988 129 V HN 0.466 8.514 8.190 -0.236 0.000 0.471 130 F N 7.312 127.145 119.950 -0.195 0.000 2.509 130 F HA 0.691 5.271 4.527 -0.094 -0.110 0.334 130 F C -0.517 175.168 175.800 -0.192 0.000 1.060 130 F CA -3.280 54.632 58.000 -0.147 0.000 0.997 130 F CB 2.629 41.571 39.000 -0.098 0.000 1.271 130 F HN -0.294 7.631 8.300 -0.626 0.000 0.488 131 K N 0.728 121.188 120.400 0.100 0.000 2.559 131 K HA 0.403 4.808 4.320 -0.067 -0.125 0.249 131 K C -0.560 176.069 176.600 0.047 0.000 0.958 131 K CA -2.044 54.248 56.287 0.008 0.000 0.901 131 K CB 1.975 34.487 32.500 0.020 0.000 1.124 131 K HN 0.912 9.159 8.250 0.177 0.109 0.437 132 K N 9.290 129.678 120.400 -0.020 0.000 2.366 132 K HA -0.163 4.552 4.320 0.376 -0.169 0.279 132 K C 0.451 177.163 176.600 0.187 0.000 1.098 132 K CA 1.021 57.400 56.287 0.153 0.000 1.087 132 K CB -0.072 32.497 32.500 0.115 0.000 0.901 132 K HN 0.198 8.365 8.250 -0.138 0.000 0.463 133 V N 1.663 121.715 119.914 0.231 0.000 2.838 133 V HA 0.258 4.443 4.120 0.109 0.000 0.356 133 V C -0.607 175.570 176.094 0.139 0.000 1.302 133 V CA -1.579 60.810 62.300 0.149 0.000 1.495 133 V CB -0.496 31.389 31.823 0.103 0.000 1.505 133 V HN 0.571 8.949 8.190 0.313 0.000 0.574 134 H N 0.000 119.130 119.070 0.100 0.000 2.539 134 H HA 0.000 4.573 4.556 0.028 0.000 0.296 134 H CA 0.000 56.075 56.048 0.044 0.000 1.023 134 H CB 0.000 29.822 29.762 0.100 0.000 1.292 134 H HN 0.000 8.403 8.280 0.316 0.066 0.496