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 1xke_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSGEEDEKVL YSQRVKLFRF DAEVSQWKER GLGNLKILKN EVNGKLRMLM DATA SEQUENCE RREQVLKVCA NHWITTTMNL KPLSGSDRAW MWLASDFSDG DAKLEQLAAK DATA SEQUENCE FKTPELAEEF KQKFEECQRL LLDIPLQTPK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.572 117.274 115.700 0.004 0.000 3.586 2 S HA -0.259 4.213 4.470 0.004 0.000 0.309 2 S C -0.485 174.118 174.600 0.005 0.000 1.195 2 S CA 0.773 58.974 58.200 0.003 0.000 0.895 2 S CB -0.287 62.912 63.200 -0.003 0.000 0.983 2 S HN 0.145 8.494 8.310 0.005 -0.036 0.563 3 G N -1.967 106.841 108.800 0.013 0.000 2.570 3 G HA2 0.294 4.262 3.960 0.013 0.000 0.213 3 G HA3 0.294 4.257 3.960 0.006 0.000 0.213 3 G C -1.641 173.292 174.900 0.054 0.000 1.391 3 G CA 1.076 46.187 45.100 0.019 0.000 0.533 3 G HN 0.253 8.957 8.290 0.016 -0.404 1.072 4 E N -0.636 119.597 120.200 0.055 0.000 2.479 4 E HA -0.021 4.418 4.350 0.148 0.000 0.193 4 E C -0.723 175.912 176.600 0.058 0.000 1.049 4 E CA 0.554 57.005 56.400 0.086 0.000 0.870 4 E CB 0.464 30.206 29.700 0.069 0.000 0.944 4 E HN 0.078 8.459 8.360 0.035 0.000 0.492 5 E N -2.710 117.513 120.200 0.039 0.000 2.359 5 E HA 0.205 5.014 4.350 0.022 -0.445 0.223 5 E C -0.686 175.927 176.600 0.023 0.000 0.877 5 E CA -1.194 55.220 56.400 0.024 0.000 0.887 5 E CB 1.122 30.829 29.700 0.012 0.000 1.890 5 E HN -0.671 7.651 8.360 0.035 0.059 0.419 6 D N -3.510 116.899 120.400 0.014 0.000 3.077 6 D HA -0.291 4.353 4.640 0.007 0.000 0.212 6 D C -1.713 174.593 176.300 0.011 0.000 1.125 6 D CA 1.333 55.340 54.000 0.010 0.000 0.970 6 D CB -0.280 40.525 40.800 0.009 0.000 1.110 6 D HN 0.051 8.427 8.370 0.010 0.000 0.419 7 E N -4.140 116.068 120.200 0.013 0.000 2.191 7 E HA 0.376 4.914 4.350 0.010 -0.182 0.274 7 E C -0.394 176.212 176.600 0.009 0.000 0.948 7 E CA -1.312 55.095 56.400 0.012 0.000 0.802 7 E CB 2.059 31.769 29.700 0.017 0.000 1.137 7 E HN -0.472 7.846 8.360 0.013 0.050 0.397 8 K N 0.395 120.801 120.400 0.009 0.000 2.281 8 K HA 0.377 4.703 4.320 0.010 0.000 0.242 8 K C -1.261 175.350 176.600 0.019 0.000 0.971 8 K CA -1.973 54.321 56.287 0.012 0.000 0.834 8 K CB 3.002 35.508 32.500 0.011 0.000 1.181 8 K HN 0.854 8.981 8.250 0.009 0.128 0.435 9 V N 3.251 123.179 119.914 0.023 0.000 2.383 9 V HA 0.616 5.067 4.120 0.040 -0.308 0.275 9 V C -0.077 176.049 176.094 0.053 0.000 1.036 9 V CA 0.286 62.608 62.300 0.036 0.000 0.889 9 V CB 0.903 32.742 31.823 0.028 0.000 0.985 9 V HN 0.469 8.671 8.190 0.020 0.000 0.459 10 L N 7.540 128.811 121.223 0.080 0.000 2.445 10 L HA 0.259 4.650 4.340 0.085 0.000 0.207 10 L C -0.613 176.382 176.870 0.208 0.000 1.053 10 L CA 0.759 55.664 54.840 0.109 0.000 0.841 10 L CB 0.885 42.993 42.059 0.082 0.000 1.074 10 L HN 0.097 8.375 8.230 0.081 0.000 0.479 11 Y N -0.880 119.451 120.300 0.051 0.000 2.534 11 Y HA 0.093 4.684 4.550 0.069 0.000 0.345 11 Y C -2.656 173.304 175.900 0.101 0.000 1.031 11 Y CA -0.540 57.608 58.100 0.080 0.000 1.022 11 Y CB 3.147 41.668 38.460 0.102 0.000 1.292 11 Y HN -0.756 7.656 8.280 0.219 0.000 0.459 12 S N 4.931 120.379 115.700 -0.420 0.000 2.536 12 S HA 0.975 5.671 4.470 -0.129 -0.304 0.287 12 S C -1.356 172.941 174.600 -0.506 0.000 1.101 12 S CA -1.836 56.177 58.200 -0.311 0.000 0.950 12 S CB 3.098 66.201 63.200 -0.163 0.000 1.056 12 S HN 0.125 8.022 8.310 -0.689 0.000 0.481 13 Q N 1.197 120.876 119.800 -0.202 0.000 2.340 13 Q HA 0.263 4.535 4.340 -0.112 0.000 0.276 13 Q C -1.653 174.336 176.000 -0.018 0.000 1.048 13 Q CA -0.817 54.942 55.803 -0.073 0.000 0.832 13 Q CB 5.357 34.185 28.738 0.150 0.000 1.373 13 Q HN 0.611 8.775 8.270 -0.095 0.049 0.409 14 R N 5.397 125.897 120.500 -0.001 0.000 2.316 14 R HA 0.324 4.882 4.340 -0.058 -0.252 0.314 14 R C -1.354 174.889 176.300 -0.095 0.000 1.069 14 R CA 0.770 56.849 56.100 -0.035 0.000 0.959 14 R CB 0.419 30.712 30.300 -0.012 0.000 0.987 14 R HN 0.400 8.687 8.270 0.028 0.000 0.446 15 V N 5.727 125.527 119.914 -0.190 0.000 3.182 15 V HA 0.386 4.223 4.120 -0.471 0.000 0.308 15 V C -2.596 173.367 176.094 -0.220 0.000 1.240 15 V CA -2.687 59.383 62.300 -0.383 0.000 1.063 15 V CB 5.296 36.740 31.823 -0.632 0.000 1.076 15 V HN 0.744 8.731 8.190 -0.136 0.121 0.446 16 K N 1.644 121.921 120.400 -0.205 0.000 2.244 16 K HA 0.392 4.771 4.320 -0.073 -0.103 0.260 16 K C -1.996 174.623 176.600 0.032 0.000 0.951 16 K CA -1.327 54.934 56.287 -0.043 0.000 0.826 16 K CB 1.990 34.572 32.500 0.137 0.000 1.108 16 K HN -0.076 7.974 8.250 -0.333 0.000 0.433 17 L N 3.233 124.458 121.223 0.004 0.000 2.334 17 L HA 0.694 5.227 4.340 0.104 -0.131 0.275 17 L C -1.663 175.233 176.870 0.043 0.000 1.036 17 L CA -1.393 53.485 54.840 0.064 0.000 0.807 17 L CB 3.171 45.252 42.059 0.038 0.000 1.231 17 L HN 0.327 8.402 8.230 -0.076 0.110 0.438 18 F N 3.533 123.401 119.950 -0.136 0.000 2.576 18 F HA 0.623 5.333 4.527 -0.045 -0.210 0.313 18 F C -0.966 174.787 175.800 -0.078 0.000 1.078 18 F CA -1.308 56.640 58.000 -0.087 0.000 0.921 18 F CB 4.684 43.640 39.000 -0.074 0.000 1.232 18 F HN 0.984 9.369 8.300 0.141 0.000 0.459 19 R N -0.697 119.885 120.500 0.137 0.000 2.711 19 R HA 0.506 5.009 4.340 0.102 -0.101 0.284 19 R C -2.040 174.383 176.300 0.205 0.000 0.968 19 R CA -1.943 54.230 56.100 0.123 0.000 0.924 19 R CB 2.814 33.148 30.300 0.056 0.000 1.162 19 R HN 1.156 9.376 8.270 0.078 0.096 0.465 20 F N 2.326 122.309 119.950 0.056 0.000 2.421 20 F HA 0.090 4.811 4.527 0.127 -0.117 0.358 20 F C -1.351 174.463 175.800 0.024 0.000 1.115 20 F CA -0.869 57.173 58.000 0.070 0.000 1.160 20 F CB 1.494 40.527 39.000 0.056 0.000 1.123 20 F HN 0.195 8.829 8.300 0.267 -0.173 0.508 21 D N 7.561 127.761 120.400 -0.334 0.000 2.295 21 D HA 0.078 4.666 4.640 -0.087 0.000 0.248 21 D C -0.063 176.048 176.300 -0.316 0.000 1.154 21 D CA -0.251 53.598 54.000 -0.251 0.000 0.857 21 D CB 2.200 42.849 40.800 -0.251 0.000 1.117 21 D HN 0.539 8.456 8.370 -0.516 0.143 0.468 22 A N 6.560 129.340 122.820 -0.066 0.000 1.930 22 A HA -0.192 4.200 4.320 0.119 0.000 0.217 22 A C 1.603 179.155 177.584 -0.054 0.000 1.175 22 A CA 3.080 55.131 52.037 0.023 0.000 0.627 22 A CB 0.047 19.097 19.000 0.083 0.000 0.815 22 A HN 0.623 8.763 8.150 -0.017 0.000 0.443 23 E N -2.878 117.273 120.200 -0.082 0.000 2.230 23 E HA -0.154 4.162 4.350 -0.057 0.000 0.192 23 E C 1.176 177.698 176.600 -0.128 0.000 0.987 23 E CA 1.780 58.130 56.400 -0.082 0.000 0.841 23 E CB 0.356 30.015 29.700 -0.068 0.000 0.783 23 E HN -0.400 8.104 8.360 -0.082 -0.193 0.481 24 V N -1.849 117.945 119.914 -0.199 0.000 3.506 24 V HA -0.094 3.915 4.120 -0.185 0.000 0.263 24 V C -0.333 175.570 176.094 -0.319 0.000 1.203 24 V CA 0.555 62.708 62.300 -0.245 0.000 1.133 24 V CB 0.423 32.079 31.823 -0.279 0.000 0.802 24 V HN -0.486 7.692 8.190 -0.212 -0.115 0.459 25 S N -3.290 112.192 115.700 -0.364 0.000 3.533 25 S HA -0.395 3.822 4.470 -0.508 -0.052 0.347 25 S C -1.470 172.604 174.600 -0.877 0.000 1.101 25 S CA 1.606 59.523 58.200 -0.471 0.000 1.009 25 S CB -1.588 61.506 63.200 -0.177 0.000 0.916 25 S HN 0.197 8.204 8.310 -0.284 0.132 0.496 26 Q N -2.313 116.872 119.800 -1.024 0.000 2.377 26 Q HA 0.230 3.960 4.340 -1.016 0.000 0.279 26 Q C -1.265 174.291 176.000 -0.740 0.000 1.049 26 Q CA -1.947 53.267 55.803 -0.982 0.000 0.825 26 Q CB 3.536 31.804 28.738 -0.784 0.000 1.401 26 Q HN -0.267 7.393 8.270 -0.864 0.092 0.404 27 W N 1.980 123.154 121.300 -0.210 0.000 2.381 27 W HA 0.286 5.119 4.660 0.059 -0.138 0.321 27 W C -0.627 176.004 176.519 0.187 0.000 1.407 27 W CA -1.489 55.888 57.345 0.054 0.000 1.274 27 W CB -0.207 29.308 29.460 0.091 0.000 1.310 27 W HN 0.374 7.846 8.180 -1.180 0.000 0.551 28 K N 4.132 124.712 120.400 0.301 0.000 2.469 28 K HA 0.302 4.691 4.320 0.115 0.000 0.254 28 K C -1.439 175.000 176.600 -0.269 0.000 0.939 28 K CA -1.978 54.336 56.287 0.043 0.000 0.812 28 K CB 3.956 36.397 32.500 -0.100 0.000 1.301 28 K HN 0.907 9.186 8.250 0.239 0.115 0.433 29 E N 4.934 124.650 120.200 -0.808 0.000 2.413 29 E HA -0.051 3.368 4.350 -1.719 -0.100 0.263 29 E C -0.468 175.865 176.600 -0.446 0.000 1.015 29 E CA 1.410 57.158 56.400 -1.085 0.000 0.916 29 E CB 0.009 29.058 29.700 -1.085 0.000 0.947 29 E HN 0.338 8.292 8.360 -0.677 0.000 0.440 30 R N 3.728 124.031 120.500 -0.328 0.000 2.189 30 R HA 0.051 4.308 4.340 -0.138 0.000 0.203 30 R C -0.012 176.199 176.300 -0.149 0.000 1.012 30 R CA 0.464 56.468 56.100 -0.159 0.000 1.015 30 R CB 1.097 31.356 30.300 -0.069 0.000 0.938 30 R HN 1.041 8.919 8.270 -0.421 0.140 0.472 31 G N -3.660 105.025 108.800 -0.192 0.000 2.367 31 G HA2 -0.033 3.835 3.960 -0.154 0.000 0.272 31 G HA3 -0.033 3.867 3.960 -0.100 0.000 0.272 31 G C -2.836 171.981 174.900 -0.139 0.000 1.271 31 G CA -0.344 44.669 45.100 -0.146 0.000 0.893 31 G HN -0.509 7.604 8.290 -0.263 0.019 0.485 32 L N 0.387 121.553 121.223 -0.095 0.000 2.408 32 L HA 0.736 5.143 4.340 -0.085 -0.118 0.268 32 L C -0.593 176.241 176.870 -0.060 0.000 0.986 32 L CA -1.495 53.298 54.840 -0.078 0.000 0.820 32 L CB 2.816 44.836 42.059 -0.066 0.000 1.303 32 L HN -0.029 8.153 8.230 -0.081 0.000 0.411 33 G N 2.041 110.804 108.800 -0.062 0.000 2.604 33 G HA2 0.349 4.348 3.960 -0.041 0.000 0.242 33 G HA3 0.349 4.500 3.960 -0.040 -0.215 0.242 33 G C -3.066 171.800 174.900 -0.056 0.000 1.208 33 G CA 0.755 45.825 45.100 -0.049 0.000 0.912 33 G HN 0.964 9.208 8.290 -0.077 0.000 0.502 34 N N 0.453 119.125 118.700 -0.045 0.000 2.352 34 N HA 0.672 5.553 4.740 -0.057 -0.175 0.291 34 N C -1.781 173.710 175.510 -0.032 0.000 1.040 34 N CA -0.987 52.035 53.050 -0.046 0.000 0.864 34 N CB 3.851 42.313 38.487 -0.042 0.000 1.440 34 N HN 0.153 8.513 8.380 -0.034 0.000 0.483 35 L N 5.645 126.851 121.223 -0.029 0.000 2.278 35 L HA 0.380 4.857 4.340 0.016 -0.127 0.287 35 L C -1.840 175.050 176.870 0.034 0.000 1.072 35 L CA -0.389 54.460 54.840 0.015 0.000 0.819 35 L CB 1.302 43.377 42.059 0.027 0.000 1.176 35 L HN 1.173 9.237 8.230 -0.045 0.139 0.435 36 K N 7.960 128.382 120.400 0.037 0.000 2.185 36 K HA 0.391 4.819 4.320 0.022 -0.095 0.269 36 K C -1.744 174.897 176.600 0.068 0.000 0.987 36 K CA -1.476 54.832 56.287 0.036 0.000 0.865 36 K CB 2.610 35.117 32.500 0.012 0.000 1.090 36 K HN 1.246 9.399 8.250 0.034 0.117 0.450 37 I N 6.160 126.788 120.570 0.097 0.000 2.339 37 I HA 0.581 4.996 4.170 0.069 -0.204 0.290 37 I C -1.733 174.415 176.117 0.052 0.000 0.994 37 I CA -2.411 58.945 61.300 0.094 0.000 1.191 37 I CB 0.839 38.939 38.000 0.166 0.000 1.343 37 I HN 0.660 8.934 8.210 0.107 0.000 0.458 38 L N 8.299 129.531 121.223 0.015 0.000 2.322 38 L HA 0.734 5.249 4.340 0.018 -0.164 0.281 38 L C -1.635 175.235 176.870 0.001 0.000 1.014 38 L CA -1.306 53.538 54.840 0.007 0.000 0.815 38 L CB 2.044 44.099 42.059 -0.007 0.000 1.247 38 L HN 0.580 8.808 8.230 -0.003 0.000 0.421 39 K N 2.598 123.002 120.400 0.006 0.000 2.376 39 K HA 0.408 4.723 4.320 -0.009 0.000 0.257 39 K C -1.130 175.471 176.600 0.002 0.000 0.939 39 K CA -1.802 54.483 56.287 -0.002 0.000 0.809 39 K CB 3.109 35.604 32.500 -0.008 0.000 1.121 39 K HN 1.080 9.268 8.250 0.011 0.069 0.425 40 N N 7.989 126.692 118.700 0.005 0.000 2.441 40 N HA -0.165 4.705 4.740 0.010 -0.124 0.251 40 N C 0.801 176.309 175.510 -0.003 0.000 1.242 40 N CA 1.676 54.730 53.050 0.006 0.000 0.898 40 N CB 0.685 39.177 38.487 0.009 0.000 1.100 40 N HN 0.320 8.704 8.380 0.007 0.000 0.443 41 E N 2.233 122.431 120.200 -0.002 0.000 2.204 41 E HA -0.251 4.096 4.350 -0.006 0.000 0.195 41 E C 1.358 177.952 176.600 -0.010 0.000 0.990 41 E CA 2.447 58.843 56.400 -0.006 0.000 0.821 41 E CB -0.078 29.620 29.700 -0.003 0.000 0.750 41 E HN 0.190 8.683 8.360 0.001 -0.133 0.477 42 V N -2.801 117.107 119.914 -0.010 0.000 2.871 42 V HA -0.263 3.848 4.120 -0.015 0.000 0.256 42 V C -0.687 175.395 176.094 -0.020 0.000 1.082 42 V CA 1.210 63.502 62.300 -0.015 0.000 1.105 42 V CB 0.426 32.240 31.823 -0.014 0.000 0.713 42 V HN -0.700 7.620 8.190 -0.007 -0.135 0.473 43 N N -2.079 116.609 118.700 -0.020 0.000 2.747 43 N HA -0.361 4.430 4.740 -0.028 -0.068 0.249 43 N C -0.273 175.216 175.510 -0.034 0.000 1.107 43 N CA 0.571 53.603 53.050 -0.029 0.000 0.707 43 N CB -0.880 37.587 38.487 -0.033 0.000 1.054 43 N HN -0.384 7.768 8.380 -0.015 0.218 0.555 44 G N -3.420 105.363 108.800 -0.028 0.000 2.437 44 G HA2 -0.045 3.891 3.960 -0.040 0.000 0.212 44 G HA3 -0.045 3.895 3.960 -0.034 0.000 0.212 44 G C -1.162 173.715 174.900 -0.038 0.000 1.174 44 G CA 0.187 45.266 45.100 -0.036 0.000 0.811 44 G HN 0.319 8.575 8.290 -0.020 0.022 0.537 45 K N -0.105 120.286 120.400 -0.016 0.000 2.378 45 K HA 0.241 4.554 4.320 -0.011 0.000 0.252 45 K C -2.171 174.450 176.600 0.035 0.000 0.931 45 K CA -0.819 55.477 56.287 0.015 0.000 0.794 45 K CB 2.641 35.171 32.500 0.050 0.000 1.181 45 K HN -0.633 7.613 8.250 -0.006 0.000 0.425 46 L N 1.235 122.465 121.223 0.012 0.000 2.341 46 L HA 0.769 5.214 4.340 -0.000 -0.106 0.267 46 L C -0.783 176.060 176.870 -0.045 0.000 1.009 46 L CA -0.980 53.846 54.840 -0.023 0.000 0.819 46 L CB 3.215 45.226 42.059 -0.081 0.000 1.323 46 L HN 0.457 8.680 8.230 -0.012 0.000 0.425 47 R N -1.803 118.648 120.500 -0.082 0.000 2.807 47 R HA 0.869 5.219 4.340 -0.307 -0.194 0.276 47 R C -1.201 175.010 176.300 -0.147 0.000 0.979 47 R CA -2.816 53.169 56.100 -0.192 0.000 0.928 47 R CB 3.037 33.212 30.300 -0.208 0.000 1.191 47 R HN 1.201 9.333 8.270 -0.052 0.107 0.471 48 M N 0.556 120.047 119.600 -0.182 0.000 2.134 48 M HA 0.733 5.414 4.480 0.030 -0.183 0.310 48 M C -1.904 174.376 176.300 -0.033 0.000 0.966 48 M CA -0.436 54.844 55.300 -0.033 0.000 0.922 48 M CB 2.225 34.867 32.600 0.070 0.000 1.537 48 M HN 1.024 8.997 8.290 -0.327 0.121 0.424 49 L N -1.124 120.097 121.223 -0.004 0.000 2.354 49 L HA 1.217 5.850 4.340 0.032 -0.274 0.264 49 L C -1.914 174.977 176.870 0.035 0.000 1.008 49 L CA -2.081 52.764 54.840 0.008 0.000 0.819 49 L CB 3.908 45.948 42.059 -0.031 0.000 1.339 49 L HN 1.111 9.346 8.230 0.007 0.000 0.420 50 M N -3.545 116.084 119.600 0.048 0.000 2.267 50 M HA 0.768 5.430 4.480 0.020 -0.170 0.289 50 M C -1.940 174.374 176.300 0.023 0.000 1.043 50 M CA -0.887 54.434 55.300 0.035 0.000 0.928 50 M CB 3.876 36.504 32.600 0.046 0.000 1.613 50 M HN -0.052 8.274 8.290 0.059 0.000 0.450 51 R N 3.605 124.109 120.500 0.006 0.000 2.474 51 R HA 0.379 4.904 4.340 0.004 -0.182 0.295 51 R C -1.512 174.782 176.300 -0.011 0.000 0.980 51 R CA -2.121 53.979 56.100 -0.001 0.000 0.934 51 R CB 3.663 33.961 30.300 -0.004 0.000 1.101 51 R HN 0.142 8.414 8.270 0.003 0.000 0.469 52 R N 5.216 125.709 120.500 -0.013 0.000 2.267 52 R HA 0.202 4.739 4.340 -0.029 -0.214 0.319 52 R C 0.439 176.727 176.300 -0.021 0.000 1.067 52 R CA 0.067 56.154 56.100 -0.022 0.000 0.936 52 R CB 0.388 30.673 30.300 -0.025 0.000 1.006 52 R HN 0.244 8.376 8.270 -0.008 0.134 0.452 53 E N 6.218 126.404 120.200 -0.025 0.000 2.005 53 E HA -0.425 3.913 4.350 -0.020 0.000 0.198 53 E C 2.323 178.912 176.600 -0.019 0.000 1.010 53 E CA 3.635 60.022 56.400 -0.022 0.000 0.825 53 E CB -0.048 29.637 29.700 -0.025 0.000 0.769 53 E HN -0.218 8.124 8.360 -0.030 0.000 0.456 54 Q N -1.983 117.805 119.800 -0.020 0.000 2.451 54 Q HA -0.141 4.190 4.340 -0.015 0.000 0.206 54 Q C 1.262 177.252 176.000 -0.016 0.000 0.947 54 Q CA 2.114 57.907 55.803 -0.017 0.000 0.937 54 Q CB -0.107 28.620 28.738 -0.018 0.000 1.025 54 Q HN 0.338 8.594 8.270 -0.024 0.000 0.511 55 V N -2.728 117.175 119.914 -0.018 0.000 3.647 55 V HA -0.086 4.025 4.120 -0.015 0.000 0.279 55 V C 0.358 176.446 176.094 -0.011 0.000 1.314 55 V CA 0.005 62.295 62.300 -0.016 0.000 1.125 55 V CB 0.367 32.178 31.823 -0.020 0.000 0.907 55 V HN -0.466 7.609 8.190 -0.020 0.103 0.434 56 L N -1.737 119.480 121.223 -0.010 0.000 4.491 56 L HA -0.325 4.010 4.340 -0.008 0.000 0.433 56 L C -1.945 174.922 176.870 -0.004 0.000 1.135 56 L CA 1.306 56.142 54.840 -0.007 0.000 0.971 56 L CB -1.124 40.931 42.059 -0.006 0.000 1.949 56 L HN -0.682 7.373 8.230 -0.012 0.167 0.953 57 K N -0.966 119.432 120.400 -0.004 0.000 2.572 57 K HA 0.212 4.534 4.320 0.003 0.000 0.244 57 K C -1.101 175.502 176.600 0.005 0.000 0.965 57 K CA -2.298 53.990 56.287 0.002 0.000 0.943 57 K CB 1.302 33.805 32.500 0.004 0.000 1.154 57 K HN -0.804 7.323 8.250 -0.007 0.118 0.447 58 V N 7.540 127.458 119.914 0.007 0.000 2.717 58 V HA -0.390 3.954 4.120 0.015 -0.216 0.302 58 V C -0.486 175.625 176.094 0.029 0.000 1.097 58 V CA 1.875 64.183 62.300 0.014 0.000 1.262 58 V CB 0.093 31.919 31.823 0.005 0.000 0.846 58 V HN 0.779 8.971 8.190 0.002 0.000 0.485 59 C N 7.673 126.997 119.300 0.039 0.000 2.964 59 C HA 0.008 4.503 4.460 0.058 0.000 0.358 59 C C -1.797 173.243 174.990 0.083 0.000 1.289 59 C CA -0.115 58.937 59.018 0.055 0.000 1.856 59 C CB 1.788 29.552 27.740 0.040 0.000 2.488 59 C HN 0.871 9.017 8.230 0.037 0.107 0.604 60 A N -2.380 120.495 122.820 0.092 0.000 2.402 60 A HA 0.358 5.261 4.320 0.120 -0.511 0.291 60 A C -3.058 174.569 177.584 0.071 0.000 1.051 60 A CA -0.931 51.183 52.037 0.129 0.000 0.716 60 A CB 2.372 21.519 19.000 0.245 0.000 1.223 60 A HN -0.793 7.403 8.150 0.076 0.000 0.425 61 N N 5.430 124.116 118.700 -0.024 0.000 2.609 61 N HA 0.206 4.983 4.740 -0.150 -0.127 0.234 61 N C -1.207 174.066 175.510 -0.394 0.000 1.001 61 N CA -0.838 52.088 53.050 -0.207 0.000 0.926 61 N CB 1.422 39.735 38.487 -0.290 0.000 1.130 61 N HN 0.412 9.180 8.380 0.003 -0.386 0.510 62 H N 5.489 124.332 119.070 -0.379 0.000 2.488 62 H HA 0.418 4.707 4.556 -0.444 0.000 0.322 62 H C -1.560 173.522 175.328 -0.411 0.000 1.078 62 H CA -1.575 54.220 56.048 -0.421 0.000 1.260 62 H CB 2.928 32.407 29.762 -0.472 0.000 1.425 62 H HN 0.485 8.713 8.280 -0.087 0.000 0.471 63 W N 4.754 125.809 121.300 -0.409 0.000 2.315 63 W HA 0.333 4.983 4.660 -0.379 -0.217 0.316 63 W C -0.089 175.996 176.519 -0.723 0.000 1.211 63 W CA -1.154 55.927 57.345 -0.440 0.000 1.201 63 W CB 1.129 30.483 29.460 -0.177 0.000 1.184 63 W HN 0.503 8.528 8.180 -0.258 0.000 0.544 64 I N 5.243 125.558 120.570 -0.426 0.000 2.291 64 I HA 0.149 4.102 4.170 -0.363 0.000 0.290 64 I C -1.749 174.254 176.117 -0.189 0.000 1.050 64 I CA -1.615 59.419 61.300 -0.444 0.000 1.245 64 I CB -0.793 36.774 38.000 -0.721 0.000 1.405 64 I HN 0.258 8.188 8.210 -0.295 0.103 0.478 65 T N 7.227 121.761 114.554 -0.033 0.000 2.864 65 T HA 0.386 4.706 4.350 -0.050 0.000 0.299 65 T C 0.571 175.310 174.700 0.064 0.000 1.166 65 T CA -1.646 60.452 62.100 -0.003 0.000 1.007 65 T CB 2.445 71.310 68.868 -0.005 0.000 1.219 65 T HN -0.300 7.982 8.240 0.070 0.000 0.506 66 T N 4.191 118.764 114.554 0.033 0.000 3.160 66 T HA 0.081 4.476 4.350 0.075 0.000 0.257 66 T C 0.516 175.246 174.700 0.050 0.000 1.147 66 T CA 1.599 63.727 62.100 0.047 0.000 1.064 66 T CB -0.337 68.540 68.868 0.015 0.000 0.949 66 T HN 0.522 8.761 8.240 -0.001 0.000 0.526 67 T N 2.485 117.067 114.554 0.047 0.000 3.113 67 T HA -0.078 4.287 4.350 0.025 0.000 0.256 67 T C -1.041 173.711 174.700 0.086 0.000 1.131 67 T CA 1.757 63.881 62.100 0.039 0.000 1.074 67 T CB 0.503 69.370 68.868 -0.002 0.000 0.944 67 T HN -0.374 7.782 8.240 0.042 0.109 0.516 68 M N 0.087 119.768 119.600 0.135 0.000 2.658 68 M HA 0.201 4.786 4.480 0.174 0.000 0.295 68 M C -3.223 173.189 176.300 0.187 0.000 1.248 68 M CA -0.843 54.574 55.300 0.195 0.000 0.843 68 M CB 3.395 36.178 32.600 0.304 0.000 1.749 68 M HN -0.738 7.544 8.290 0.135 0.089 0.464 69 N N -0.193 118.616 118.700 0.182 0.000 2.235 69 N HA 0.202 5.010 4.740 0.113 0.000 0.293 69 N C -1.996 173.583 175.510 0.115 0.000 1.083 69 N CA -1.089 52.035 53.050 0.124 0.000 0.801 69 N CB 3.225 41.757 38.487 0.075 0.000 1.559 69 N HN 0.198 8.698 8.380 0.199 0.000 0.472 70 L N -2.208 119.017 121.223 0.003 0.000 2.307 70 L HA 0.914 5.498 4.340 0.053 -0.213 0.282 70 L C -0.686 176.162 176.870 -0.037 0.000 1.051 70 L CA -1.506 53.289 54.840 -0.075 0.000 0.804 70 L CB 0.963 42.722 42.059 -0.501 0.000 1.197 70 L HN 0.237 8.444 8.230 -0.039 0.000 0.431 71 K N 3.495 123.903 120.400 0.015 0.000 2.471 71 K HA 0.575 4.892 4.320 -0.004 0.000 0.252 71 K C -2.543 174.066 176.600 0.015 0.000 0.938 71 K CA -3.696 52.594 56.287 0.006 0.000 0.796 71 K CB 3.533 36.030 32.500 -0.006 0.000 1.161 71 K HN 0.937 9.220 8.250 0.056 0.000 0.425 72 P HA 0.194 4.817 4.420 -0.009 -0.208 0.271 72 P C -0.396 176.817 177.300 -0.145 0.000 1.216 72 P CA -0.590 62.489 63.100 -0.036 0.000 0.776 72 P CB 0.495 32.190 31.700 -0.009 0.000 0.881 73 L N 1.011 122.025 121.223 -0.349 0.000 2.473 73 L HA 0.028 4.103 4.340 -0.442 0.000 0.268 73 L C 0.651 177.384 176.870 -0.228 0.000 1.215 73 L CA -0.117 54.389 54.840 -0.555 0.000 0.823 73 L CB 0.050 41.257 42.059 -1.420 0.000 1.099 73 L HN -0.186 7.792 8.230 -0.421 0.000 0.483 74 S N 0.995 116.737 115.700 0.071 0.000 2.525 74 S HA -0.173 4.356 4.470 0.099 0.000 0.285 74 S C 1.389 176.091 174.600 0.170 0.000 1.283 74 S CA 2.181 60.492 58.200 0.186 0.000 1.072 74 S CB -0.248 63.140 63.200 0.313 0.000 0.867 74 S HN 0.406 8.882 8.310 0.277 0.000 0.492 75 G N 5.312 114.161 108.800 0.082 0.000 2.241 75 G HA2 -0.289 3.709 3.960 0.063 0.000 0.244 75 G HA3 -0.289 3.757 3.960 0.143 0.000 0.244 75 G C -0.634 174.265 174.900 -0.002 0.000 0.998 75 G CA 0.409 45.553 45.100 0.072 0.000 0.621 75 G HN 0.416 8.740 8.290 0.057 0.000 0.519 76 S N 1.202 116.847 115.700 -0.092 0.000 2.565 76 S HA 0.272 4.680 4.470 -0.103 0.000 0.290 76 S C -1.297 173.253 174.600 -0.083 0.000 1.150 76 S CA -0.930 57.184 58.200 -0.142 0.000 1.058 76 S CB 2.050 65.051 63.200 -0.331 0.000 1.032 76 S HN -0.608 7.428 8.310 -0.137 0.193 0.510 77 D N 0.634 121.007 120.400 -0.046 0.000 2.470 77 D HA -0.021 4.615 4.640 -0.006 0.000 0.238 77 D C 0.481 176.800 176.300 0.031 0.000 1.054 77 D CA 0.747 54.745 54.000 -0.004 0.000 0.896 77 D CB 0.558 41.364 40.800 0.010 0.000 1.118 77 D HN 0.178 8.520 8.370 -0.046 0.000 0.497 78 R N -1.392 119.126 120.500 0.030 0.000 2.572 78 R HA 0.139 4.595 4.340 0.192 0.000 0.370 78 R C -2.123 174.242 176.300 0.109 0.000 1.005 78 R CA -0.906 55.270 56.100 0.127 0.000 1.146 78 R CB 0.834 31.212 30.300 0.130 0.000 1.390 78 R HN -0.244 8.016 8.270 -0.017 0.000 0.553 79 A N -1.959 120.794 122.820 -0.112 0.000 2.317 79 A HA 0.146 4.075 4.320 -0.651 0.000 0.327 79 A C -1.831 175.522 177.584 -0.385 0.000 1.178 79 A CA -1.513 50.263 52.037 -0.434 0.000 0.817 79 A CB 2.040 20.743 19.000 -0.494 0.000 1.189 79 A HN -0.508 7.570 8.150 -0.120 0.000 0.489 80 W N -2.594 118.578 121.300 -0.214 0.000 3.029 80 W HA 0.728 5.341 4.660 -0.271 -0.117 0.339 80 W C -2.528 173.829 176.519 -0.270 0.000 1.198 80 W CA -2.749 54.465 57.345 -0.218 0.000 1.148 80 W CB 2.899 32.276 29.460 -0.138 0.000 1.451 80 W HN -0.044 7.422 8.180 -1.189 0.000 0.564 81 M N -4.347 115.274 119.600 0.034 0.000 2.591 81 M HA 0.834 5.147 4.480 -0.497 -0.131 0.306 81 M C -2.436 173.892 176.300 0.047 0.000 1.190 81 M CA -0.964 54.215 55.300 -0.203 0.000 0.889 81 M CB 4.059 36.473 32.600 -0.311 0.000 1.728 81 M HN 0.836 9.081 8.290 0.101 0.106 0.458 82 W N -3.027 118.279 121.300 0.011 0.000 2.950 82 W HA 0.813 5.654 4.660 0.015 -0.172 0.340 82 W C -2.428 174.107 176.519 0.026 0.000 1.139 82 W CA -2.211 55.138 57.345 0.008 0.000 1.188 82 W CB 2.891 32.313 29.460 -0.064 0.000 1.426 82 W HN 0.743 8.475 8.180 -0.746 0.000 0.531 83 L N -3.187 118.237 121.223 0.335 0.000 2.282 83 L HA 0.885 5.464 4.340 0.139 -0.155 0.288 83 L C -1.269 175.887 176.870 0.477 0.000 1.033 83 L CA -1.209 53.790 54.840 0.265 0.000 0.807 83 L CB 0.930 43.073 42.059 0.140 0.000 1.209 83 L HN -0.318 8.125 8.230 0.356 0.000 0.423 84 A N 3.970 127.090 122.820 0.501 0.000 2.572 84 A HA 0.460 5.124 4.320 0.575 0.000 0.295 84 A C -2.607 175.229 177.584 0.420 0.000 1.072 84 A CA -0.965 51.415 52.037 0.572 0.000 0.691 84 A CB 3.699 23.140 19.000 0.734 0.000 1.291 84 A HN 0.826 9.187 8.150 0.352 0.000 0.404 85 S N 0.984 116.967 115.700 0.471 0.000 2.409 85 S HA 0.616 5.525 4.470 0.279 -0.272 0.308 85 S C -0.833 173.945 174.600 0.298 0.000 1.080 85 S CA -1.356 57.070 58.200 0.377 0.000 1.081 85 S CB 0.114 63.555 63.200 0.402 0.000 1.009 85 S HN 0.189 8.886 8.310 0.645 0.000 0.502 86 D N 4.699 125.234 120.400 0.225 0.000 2.225 86 D HA 0.131 4.802 4.640 0.052 0.000 0.248 86 D C -1.497 174.949 176.300 0.243 0.000 1.096 86 D CA -0.659 53.438 54.000 0.162 0.000 0.863 86 D CB 2.351 43.253 40.800 0.170 0.000 1.156 86 D HN -0.330 8.176 8.370 0.227 0.000 0.450 87 F N 6.872 126.833 119.950 0.018 0.000 2.753 87 F HA 0.276 5.003 4.527 0.039 -0.176 0.379 87 F C -1.791 174.013 175.800 0.007 0.000 1.419 87 F CA -1.887 56.135 58.000 0.036 0.000 1.113 87 F CB -0.165 38.877 39.000 0.071 0.000 2.071 87 F HN 0.271 8.664 8.300 0.155 0.000 0.563 88 S N 4.116 119.902 115.700 0.144 0.000 2.383 88 S HA -0.156 4.265 4.470 -0.081 0.000 0.227 88 S C -0.304 174.295 174.600 -0.001 0.000 1.026 88 S CA 3.083 61.282 58.200 -0.002 0.000 0.981 88 S CB 0.491 63.700 63.200 0.015 0.000 0.818 88 S HN 0.088 8.825 8.310 0.173 -0.323 0.472 89 D N -3.648 116.867 120.400 0.192 0.000 4.051 89 D HA 0.032 4.944 4.640 0.452 0.000 0.224 89 D C -0.274 176.215 176.300 0.315 0.000 1.327 89 D CA 0.992 55.169 54.000 0.296 0.000 0.794 89 D CB -0.220 40.656 40.800 0.127 0.000 1.621 89 D HN -0.315 8.186 8.370 0.231 0.007 0.649 90 G N -1.639 107.383 108.800 0.370 0.000 2.921 90 G HA2 -0.107 3.926 3.960 0.122 0.000 0.213 90 G HA3 -0.107 4.332 3.960 0.158 -0.385 0.213 90 G C -1.380 173.555 174.900 0.058 0.000 1.143 90 G CA 0.107 45.311 45.100 0.173 0.000 0.764 90 G HN 0.220 8.805 8.290 0.584 0.055 0.542 91 D N -3.573 116.795 120.400 -0.053 0.000 9.828 91 D HA -0.301 3.204 4.640 -1.891 0.000 0.287 91 D C -1.847 174.186 176.300 -0.445 0.000 2.774 91 D CA 0.152 53.742 54.000 -0.683 0.000 2.585 91 D CB 0.558 41.136 40.800 -0.369 0.000 1.060 91 D HN -0.759 7.808 8.370 0.424 0.058 0.782 92 A N 2.175 124.606 122.820 -0.649 0.000 2.475 92 A HA -0.051 4.501 4.320 0.074 -0.188 0.293 92 A C -0.257 177.301 177.584 -0.043 0.000 1.252 92 A CA 0.408 52.375 52.037 -0.118 0.000 0.920 92 A CB 0.326 19.363 19.000 0.061 0.000 1.125 92 A HN 0.330 7.733 8.150 -1.244 0.000 0.528 93 K N 3.243 123.659 120.400 0.027 0.000 2.477 93 K HA 0.273 4.619 4.320 0.043 0.000 0.255 93 K C -2.076 174.589 176.600 0.108 0.000 0.952 93 K CA -1.625 54.692 56.287 0.051 0.000 0.826 93 K CB 4.107 36.625 32.500 0.031 0.000 1.331 93 K HN -0.285 7.999 8.250 0.055 0.000 0.437 94 L N -1.105 120.183 121.223 0.109 0.000 2.282 94 L HA 0.835 5.467 4.340 0.175 -0.187 0.288 94 L C -0.657 176.272 176.870 0.099 0.000 1.033 94 L CA -1.266 53.657 54.840 0.137 0.000 0.807 94 L CB 1.158 43.308 42.059 0.152 0.000 1.209 94 L HN 0.181 8.462 8.230 0.086 0.000 0.423 95 E N 4.609 124.872 120.200 0.105 0.000 2.429 95 E HA 0.371 4.734 4.350 0.022 0.000 0.276 95 E C -2.095 174.513 176.600 0.012 0.000 0.953 95 E CA -2.068 54.366 56.400 0.057 0.000 0.787 95 E CB 4.297 34.048 29.700 0.086 0.000 1.307 95 E HN 0.467 8.917 8.360 0.150 0.000 0.458 96 Q N 2.362 122.112 119.800 -0.084 0.000 2.368 96 Q HA 0.588 5.017 4.340 -0.133 -0.169 0.256 96 Q C -0.820 175.064 176.000 -0.193 0.000 0.980 96 Q CA -0.597 55.098 55.803 -0.181 0.000 0.887 96 Q CB 0.558 29.120 28.738 -0.293 0.000 1.221 96 Q HN 0.320 8.542 8.270 -0.080 0.000 0.458 97 L N -1.953 118.998 121.223 -0.453 0.000 2.333 97 L HA 0.508 4.755 4.340 -0.223 -0.040 0.269 97 L C -2.784 173.390 176.870 -1.161 0.000 1.010 97 L CA -2.263 52.240 54.840 -0.561 0.000 0.818 97 L CB 2.724 44.585 42.059 -0.331 0.000 1.306 97 L HN 0.094 7.983 8.230 -0.567 0.000 0.430 98 A N -1.459 120.903 122.820 -0.764 0.000 2.386 98 A HA 0.899 4.696 4.320 -1.081 -0.126 0.308 98 A C -2.329 174.883 177.584 -0.620 0.000 1.128 98 A CA -2.239 49.308 52.037 -0.816 0.000 0.789 98 A CB 4.003 22.648 19.000 -0.593 0.000 1.325 98 A HN 0.343 8.155 8.150 -0.364 0.120 0.437 99 A N -1.544 120.906 122.820 -0.617 0.000 2.520 99 A HA 1.183 5.600 4.320 -0.233 -0.236 0.298 99 A C -2.411 174.705 177.584 -0.781 0.000 1.051 99 A CA -1.136 50.620 52.037 -0.467 0.000 0.690 99 A CB 3.691 22.564 19.000 -0.210 0.000 1.281 99 A HN 0.473 8.187 8.150 -0.727 0.000 0.402 100 K N 0.381 120.392 120.400 -0.648 0.000 2.464 100 K HA 0.554 4.480 4.320 -0.657 0.000 0.253 100 K C -1.891 174.392 176.600 -0.529 0.000 0.933 100 K CA -1.440 54.494 56.287 -0.589 0.000 0.801 100 K CB 3.208 35.417 32.500 -0.486 0.000 1.271 100 K HN -0.295 7.684 8.250 -0.452 0.000 0.430 101 F N 0.552 120.344 119.950 -0.263 0.000 2.403 101 F HA 0.167 4.624 4.527 -0.117 0.000 0.326 101 F C 1.090 176.841 175.800 -0.082 0.000 1.081 101 F CA -0.303 57.614 58.000 -0.138 0.000 1.041 101 F CB 1.697 40.640 39.000 -0.096 0.000 1.234 101 F HN 0.238 8.479 8.300 -0.099 0.000 0.503 102 K N -1.088 119.400 120.400 0.147 0.000 2.152 102 K HA -0.241 4.107 4.320 0.046 0.000 0.206 102 K C 0.325 176.968 176.600 0.071 0.000 1.048 102 K CA 1.848 58.183 56.287 0.080 0.000 0.933 102 K CB -0.071 32.477 32.500 0.080 0.000 0.721 102 K HN 0.498 8.872 8.250 0.207 0.000 0.447 103 T N -5.052 109.560 114.554 0.096 0.000 2.900 103 T HA 0.237 4.616 4.350 0.049 0.000 0.303 103 T C -2.316 172.431 174.700 0.077 0.000 1.142 103 T CA -3.215 58.927 62.100 0.069 0.000 1.007 103 T CB 1.482 70.386 68.868 0.061 0.000 1.156 103 T HN -0.785 7.502 8.240 0.146 0.041 0.490 104 P HA -0.146 4.320 4.420 0.076 0.000 0.229 104 P C 0.389 177.728 177.300 0.064 0.000 1.150 104 P CA 1.796 64.933 63.100 0.062 0.000 0.765 104 P CB -0.041 31.686 31.700 0.045 0.000 0.783 105 E N -0.318 119.915 120.200 0.055 0.000 2.028 105 E HA -0.296 4.079 4.350 0.042 0.000 0.190 105 E C 1.344 177.964 176.600 0.034 0.000 0.984 105 E CA 3.274 59.701 56.400 0.045 0.000 0.800 105 E CB -0.158 29.568 29.700 0.043 0.000 0.758 105 E HN -0.310 7.978 8.360 0.057 0.106 0.448 106 L N -1.224 120.015 121.223 0.027 0.000 2.072 106 L HA -0.212 4.077 4.340 -0.086 0.000 0.205 106 L C 2.274 178.996 176.870 -0.246 0.000 1.079 106 L CA 2.452 57.238 54.840 -0.090 0.000 0.752 106 L CB -0.105 41.965 42.059 0.018 0.000 0.906 106 L HN -0.488 7.687 8.230 0.061 0.091 0.436 107 A N -1.678 121.147 122.820 0.008 0.000 1.873 107 A HA -0.335 4.137 4.320 0.254 0.000 0.215 107 A C 1.536 179.285 177.584 0.275 0.000 1.186 107 A CA 3.500 55.648 52.037 0.186 0.000 0.616 107 A CB -0.711 18.395 19.000 0.177 0.000 0.823 107 A HN 0.471 8.672 8.150 0.085 0.000 0.442 108 E N -1.323 118.970 120.200 0.157 0.000 2.072 108 E HA -0.369 4.091 4.350 0.184 0.000 0.190 108 E C 2.284 178.953 176.600 0.115 0.000 0.982 108 E CA 3.089 59.572 56.400 0.139 0.000 0.803 108 E CB -0.027 29.722 29.700 0.083 0.000 0.755 108 E HN 0.044 8.232 8.360 0.105 0.235 0.453 109 E N -1.071 119.178 120.200 0.080 0.000 2.085 109 E HA -0.322 4.038 4.350 0.017 0.000 0.194 109 E C 2.454 179.091 176.600 0.061 0.000 0.994 109 E CA 2.974 59.400 56.400 0.043 0.000 0.801 109 E CB -0.339 29.373 29.700 0.020 0.000 0.743 109 E HN -0.208 8.191 8.360 0.065 0.000 0.453 110 F N 0.257 120.197 119.950 -0.017 0.000 2.146 110 F HA -0.361 4.188 4.527 0.037 0.000 0.298 110 F C 1.638 177.512 175.800 0.123 0.000 1.096 110 F CA 3.704 61.747 58.000 0.071 0.000 1.275 110 F CB 0.306 39.334 39.000 0.046 0.000 1.008 110 F HN -0.524 7.900 8.300 0.217 0.006 0.480 111 K N -0.457 120.131 120.400 0.312 0.000 2.009 111 K HA -0.530 3.409 4.320 -0.635 0.000 0.210 111 K C 2.389 178.932 176.600 -0.095 0.000 1.049 111 K CA 3.325 59.558 56.287 -0.091 0.000 0.929 111 K CB -0.406 32.133 32.500 0.065 0.000 0.714 111 K HN 0.010 8.438 8.250 0.424 0.076 0.440 112 Q N -2.160 117.629 119.800 -0.019 0.000 2.020 112 Q HA -0.247 4.070 4.340 -0.038 0.000 0.202 112 Q C 3.154 179.126 176.000 -0.047 0.000 0.982 112 Q CA 2.864 58.647 55.803 -0.033 0.000 0.838 112 Q CB -0.369 28.357 28.738 -0.021 0.000 0.899 112 Q HN -0.389 7.901 8.270 0.032 0.000 0.423 113 K N -0.659 119.695 120.400 -0.077 0.000 2.148 113 K HA -0.291 3.957 4.320 -0.121 0.000 0.204 113 K C 2.640 179.159 176.600 -0.136 0.000 1.050 113 K CA 3.331 59.535 56.287 -0.140 0.000 0.942 113 K CB -0.244 32.114 32.500 -0.236 0.000 0.724 113 K HN -0.615 7.592 8.250 -0.072 0.000 0.446 114 F N 1.412 121.187 119.950 -0.291 0.000 2.075 114 F HA -0.414 3.943 4.527 -0.282 0.000 0.297 114 F C 1.434 177.113 175.800 -0.203 0.000 1.113 114 F CA 3.255 61.087 58.000 -0.279 0.000 1.218 114 F CB 0.037 38.816 39.000 -0.368 0.000 0.984 114 F HN 0.212 8.292 8.300 -0.022 0.206 0.472 115 E N -1.288 119.030 120.200 0.197 0.000 2.077 115 E HA -0.368 4.468 4.350 0.201 -0.365 0.193 115 E C 2.535 179.148 176.600 0.022 0.000 0.989 115 E CA 2.640 59.106 56.400 0.111 0.000 0.800 115 E CB -0.275 29.433 29.700 0.013 0.000 0.746 115 E HN -0.426 7.997 8.360 0.105 0.000 0.452 116 E N 0.113 120.301 120.200 -0.021 0.000 2.077 116 E HA -0.234 4.096 4.350 -0.033 0.000 0.193 116 E C 2.194 178.753 176.600 -0.067 0.000 0.989 116 E CA 2.913 59.285 56.400 -0.046 0.000 0.800 116 E CB -0.384 29.280 29.700 -0.059 0.000 0.746 116 E HN -0.323 8.024 8.360 -0.023 0.000 0.452 117 C N -0.968 118.269 119.300 -0.105 0.000 2.425 117 C HA -0.386 4.000 4.460 -0.122 0.000 0.277 117 C C 2.421 177.339 174.990 -0.120 0.000 1.280 117 C CA 5.296 64.230 59.018 -0.139 0.000 1.744 117 C CB -0.379 27.230 27.740 -0.219 0.000 1.989 117 C HN 0.242 8.399 8.230 -0.121 0.000 0.491 118 Q N 0.315 120.059 119.800 -0.093 0.000 2.030 118 Q HA -0.396 3.892 4.340 -0.088 0.000 0.204 118 Q C 2.606 178.584 176.000 -0.037 0.000 0.986 118 Q CA 3.610 59.380 55.803 -0.053 0.000 0.843 118 Q CB -0.328 28.430 28.738 0.033 0.000 0.904 118 Q HN 0.006 8.118 8.270 -0.072 0.116 0.420 119 R N -1.202 119.282 120.500 -0.027 0.000 2.062 119 R HA -0.213 4.115 4.340 -0.021 0.000 0.229 119 R C 2.382 178.660 176.300 -0.036 0.000 1.128 119 R CA 2.660 58.745 56.100 -0.026 0.000 0.960 119 R CB -0.334 29.955 30.300 -0.019 0.000 0.855 119 R HN -0.446 7.811 8.270 -0.022 0.000 0.432 120 L N -2.467 118.729 121.223 -0.045 0.000 2.068 120 L HA -0.109 4.207 4.340 -0.041 0.000 0.204 120 L C 1.961 178.798 176.870 -0.055 0.000 1.076 120 L CA 2.787 57.597 54.840 -0.049 0.000 0.753 120 L CB 0.175 42.203 42.059 -0.052 0.000 0.910 120 L HN 0.143 8.344 8.230 -0.048 0.000 0.439 121 L N -1.420 119.761 121.223 -0.069 0.000 2.353 121 L HA -0.264 4.034 4.340 -0.071 0.000 0.220 121 L C 1.014 177.847 176.870 -0.060 0.000 1.133 121 L CA 2.069 56.864 54.840 -0.074 0.000 0.798 121 L CB -0.482 41.518 42.059 -0.098 0.000 0.922 121 L HN -0.180 7.883 8.230 -0.077 0.120 0.445 122 L N -5.069 116.122 121.223 -0.055 0.000 2.046 122 L HA -0.301 4.011 4.340 -0.047 0.000 0.208 122 L C 1.454 178.300 176.870 -0.039 0.000 1.077 122 L CA 2.050 56.863 54.840 -0.046 0.000 0.747 122 L CB -0.247 41.788 42.059 -0.041 0.000 0.896 122 L HN -0.277 7.842 8.230 -0.056 0.077 0.432 123 D N -2.622 117.756 120.400 -0.038 0.000 2.431 123 D HA 0.084 4.706 4.640 -0.030 0.000 0.227 123 D C 0.115 176.395 176.300 -0.033 0.000 1.030 123 D CA 1.148 55.129 54.000 -0.032 0.000 0.897 123 D CB 2.630 43.413 40.800 -0.029 0.000 1.058 123 D HN -0.187 8.023 8.370 -0.041 0.136 0.500 124 I N -1.799 118.748 120.570 -0.038 0.000 2.325 124 I HA 0.468 4.618 4.170 -0.034 0.000 0.291 124 I C -2.160 173.933 176.117 -0.040 0.000 1.019 124 I CA -3.471 57.806 61.300 -0.038 0.000 1.302 124 I CB 0.300 38.275 38.000 -0.042 0.000 1.401 124 I HN -0.517 7.668 8.210 -0.042 0.000 0.485 125 P HA 0.044 4.443 4.420 -0.035 0.000 0.276 125 P C -1.323 175.954 177.300 -0.038 0.000 1.230 125 P CA -0.402 62.677 63.100 -0.034 0.000 0.776 125 P CB 0.704 32.387 31.700 -0.028 0.000 0.888 126 L N 3.289 124.488 121.223 -0.039 0.000 2.492 126 L HA 0.251 4.567 4.340 -0.041 0.000 0.258 126 L C -1.996 174.853 176.870 -0.035 0.000 1.028 126 L CA -0.245 54.569 54.840 -0.042 0.000 0.900 126 L CB 0.785 42.810 42.059 -0.056 0.000 1.191 126 L HN 0.098 8.305 8.230 -0.038 0.000 0.459 127 Q N 2.534 122.317 119.800 -0.028 0.000 2.331 127 Q HA 0.297 4.625 4.340 -0.021 0.000 0.267 127 Q C -0.202 175.787 176.000 -0.019 0.000 1.006 127 Q CA -1.466 54.324 55.803 -0.022 0.000 0.818 127 Q CB 2.292 31.019 28.738 -0.018 0.000 1.276 127 Q HN -0.028 8.225 8.270 -0.028 0.000 0.450 128 T N 7.750 122.296 114.554 -0.014 0.000 2.851 128 T HA 0.285 4.627 4.350 -0.013 0.000 0.298 128 T C -1.158 173.538 174.700 -0.006 0.000 0.977 128 T CA -1.725 60.369 62.100 -0.010 0.000 1.126 128 T CB -0.037 68.829 68.868 -0.003 0.000 0.916 128 T HN 0.204 8.436 8.240 -0.013 0.000 0.529 129 P HA 0.027 4.444 4.420 -0.005 0.000 0.269 129 P C -1.383 175.916 177.300 -0.000 0.000 1.215 129 P CA -0.143 62.955 63.100 -0.004 0.000 0.780 129 P CB 0.907 32.605 31.700 -0.004 0.000 0.898 130 K N 0.000 120.400 120.400 -0.000 0.000 2.780 130 K HA 0.000 4.322 4.320 0.003 0.000 0.191 130 K CA 0.000 56.288 56.287 0.002 0.000 0.838 130 K CB 0.000 32.501 32.500 0.001 0.000 1.064 130 K HN 0.000 8.249 8.250 -0.002 0.000 0.543