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 2k5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLSRLVPGV PARIKRLEVS GELHEKLVGM GFVPGEEIEI VQVAPLGDPI DATA SEQUENCE VCKIGNRNIT LRKREADLIE VEVVGGELPL ILADDGTYEI TKLNGGRRFL DATA SEQUENCE FRMKNLGIES GKKIQVSGRR YYIEGREIDL GYGEATKIWV RRVSDAGEES DATA SEQUENCE HPQKLEHHHH HH 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 M HA 0.000 4.485 4.480 0.009 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.614 32.600 0.022 0.000 1.302 2 K N 5.073 125.482 120.400 0.015 0.000 2.203 2 K HA 0.834 5.360 4.320 0.030 -0.188 0.251 2 K C 1.460 178.085 176.600 0.041 0.000 0.944 2 K CA -2.492 53.810 56.287 0.025 0.000 0.829 2 K CB 2.146 34.652 32.500 0.011 0.000 1.125 2 K HN 0.085 8.341 8.250 0.011 0.000 0.430 3 L N 0.484 121.746 121.223 0.064 0.000 2.549 3 L HA 0.029 4.406 4.340 0.062 0.000 0.229 3 L C 1.142 178.055 176.870 0.071 0.000 1.158 3 L CA 2.292 57.178 54.840 0.077 0.000 0.842 3 L CB -0.873 41.259 42.059 0.121 0.000 0.952 3 L HN 0.126 8.400 8.230 0.073 0.000 0.452 4 S N -0.850 114.889 115.700 0.065 0.000 2.547 4 S HA -0.129 4.383 4.470 0.070 0.000 0.235 4 S C 0.562 175.199 174.600 0.062 0.000 0.980 4 S CA 1.777 60.017 58.200 0.066 0.000 0.941 4 S CB -0.031 63.211 63.200 0.070 0.000 0.763 4 S HN 0.088 8.363 8.310 0.060 0.071 0.532 5 R N -3.688 116.841 120.500 0.048 0.000 2.549 5 R HA 0.228 4.600 4.340 0.052 0.000 0.399 5 R C -1.381 174.921 176.300 0.005 0.000 0.964 5 R CA -1.315 54.807 56.100 0.036 0.000 1.173 5 R CB 0.767 31.090 30.300 0.037 0.000 1.535 5 R HN -0.605 7.609 8.270 0.044 0.081 0.551 6 L N 2.118 123.352 121.223 0.018 0.000 2.367 6 L HA -0.060 4.272 4.340 -0.014 0.000 0.275 6 L C -0.435 176.444 176.870 0.016 0.000 1.129 6 L CA -0.232 54.614 54.840 0.011 0.000 0.839 6 L CB 1.038 43.117 42.059 0.032 0.000 1.133 6 L HN -0.861 7.289 8.230 0.035 0.101 0.453 7 V N 7.042 126.961 119.914 0.007 0.000 2.475 7 V HA -0.035 4.096 4.120 0.019 0.000 0.292 7 V C -1.353 174.779 176.094 0.063 0.000 1.003 7 V CA -1.869 60.454 62.300 0.038 0.000 1.120 7 V CB -0.456 31.418 31.823 0.086 0.000 0.937 7 V HN 0.063 8.242 8.190 -0.017 0.000 0.476 8 P HA -0.332 4.264 4.420 0.041 -0.151 0.257 8 P C -0.077 177.253 177.300 0.050 0.000 1.189 8 P CA 1.187 64.314 63.100 0.045 0.000 0.780 8 P CB -0.638 31.084 31.700 0.037 0.000 0.772 9 G N 4.189 113.016 108.800 0.045 0.000 2.316 9 G HA2 -0.313 3.663 3.960 0.026 0.000 0.203 9 G HA3 -0.313 3.670 3.960 0.038 0.000 0.203 9 G C -0.672 174.258 174.900 0.049 0.000 0.999 9 G CA -0.179 44.945 45.100 0.039 0.000 0.649 9 G HN 0.425 8.740 8.290 0.041 0.000 0.489 10 V N 4.610 124.570 119.914 0.078 0.000 2.432 10 V HA 0.283 4.454 4.120 0.086 0.000 0.271 10 V C -1.614 174.520 176.094 0.066 0.000 1.046 10 V CA -2.669 59.688 62.300 0.096 0.000 0.945 10 V CB 0.223 32.146 31.823 0.167 0.000 0.992 10 V HN -0.056 8.119 8.190 0.084 0.066 0.471 11 P HA 0.157 4.717 4.420 0.026 -0.124 0.280 11 P C -1.933 175.392 177.300 0.042 0.000 1.244 11 P CA -0.924 62.197 63.100 0.035 0.000 0.784 11 P CB 0.535 32.249 31.700 0.024 0.000 0.913 12 A N 2.081 124.920 122.820 0.033 0.000 2.414 12 A HA 0.761 5.276 4.320 0.042 -0.170 0.306 12 A C -2.294 175.306 177.584 0.027 0.000 1.054 12 A CA -1.718 50.341 52.037 0.036 0.000 0.724 12 A CB 4.222 23.248 19.000 0.042 0.000 1.267 12 A HN 0.857 8.910 8.150 0.024 0.111 0.418 13 R N 2.234 122.752 120.500 0.030 0.000 2.368 13 R HA 0.790 5.339 4.340 0.014 -0.200 0.302 13 R C -0.110 176.210 176.300 0.035 0.000 1.002 13 R CA -2.260 53.855 56.100 0.024 0.000 0.929 13 R CB 2.617 32.931 30.300 0.024 0.000 1.073 13 R HN 0.493 8.784 8.270 0.035 0.000 0.464 14 I N 7.458 128.049 120.570 0.035 0.000 2.576 14 I HA -0.148 4.063 4.170 0.069 0.000 0.288 14 I C 0.324 176.473 176.117 0.053 0.000 1.126 14 I CA -0.198 61.136 61.300 0.056 0.000 1.362 14 I CB -2.264 35.775 38.000 0.065 0.000 1.419 14 I HN 0.777 9.000 8.210 0.021 0.000 0.533 15 K N 9.155 129.588 120.400 0.054 0.000 1.980 15 K HA -0.159 4.187 4.320 0.043 0.000 0.208 15 K C 0.242 176.876 176.600 0.057 0.000 1.043 15 K CA 2.518 58.834 56.287 0.049 0.000 0.938 15 K CB 0.660 33.187 32.500 0.044 0.000 0.724 15 K HN 0.613 8.896 8.250 0.056 0.000 0.438 16 R N -6.168 114.371 120.500 0.065 0.000 2.712 16 R HA 0.193 4.583 4.340 0.083 0.000 0.272 16 R C -3.026 173.326 176.300 0.088 0.000 1.032 16 R CA -1.137 55.008 56.100 0.076 0.000 0.874 16 R CB 1.716 32.055 30.300 0.064 0.000 1.256 16 R HN -0.571 7.737 8.270 0.064 0.000 0.468 17 L N 0.556 121.846 121.223 0.111 0.000 2.294 17 L HA 0.408 4.942 4.340 0.094 -0.139 0.283 17 L C 0.724 177.671 176.870 0.127 0.000 1.015 17 L CA -0.245 54.669 54.840 0.124 0.000 0.831 17 L CB 1.043 43.206 42.059 0.174 0.000 1.217 17 L HN 0.469 8.772 8.230 0.121 0.000 0.420 18 E N 6.604 126.867 120.200 0.106 0.000 2.545 18 E HA -0.001 4.439 4.350 0.150 0.000 0.271 18 E C -1.563 175.155 176.600 0.196 0.000 1.508 18 E CA 0.113 56.606 56.400 0.156 0.000 1.774 18 E CB -1.009 28.763 29.700 0.120 0.000 1.460 18 E HN 0.663 8.968 8.360 0.073 0.098 0.449 19 V N -1.430 118.572 119.914 0.147 0.000 3.077 19 V HA 0.117 4.284 4.120 0.079 0.000 0.299 19 V C -2.377 173.765 176.094 0.079 0.000 1.276 19 V CA -1.840 60.533 62.300 0.121 0.000 0.993 19 V CB 3.479 35.398 31.823 0.161 0.000 1.076 19 V HN -0.466 7.705 8.190 0.151 0.109 0.434 20 S N 4.415 120.102 115.700 -0.021 0.000 2.546 20 S HA 0.211 4.574 4.470 -0.178 0.000 0.272 20 S C -0.382 174.176 174.600 -0.070 0.000 1.140 20 S CA -0.829 57.297 58.200 -0.123 0.000 0.920 20 S CB 2.240 65.313 63.200 -0.212 0.000 1.083 20 S HN 0.087 8.368 8.310 -0.048 0.000 0.476 21 G N 3.755 112.539 108.800 -0.026 0.000 3.190 21 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.686 21 G HA3 -0.244 3.679 3.960 -0.062 0.000 0.686 21 G C -0.329 174.599 174.900 0.047 0.000 1.033 21 G CA -0.309 44.784 45.100 -0.012 0.000 0.797 21 G HN 0.383 8.661 8.290 -0.020 0.000 0.567 22 E N 1.127 121.365 120.200 0.064 0.000 4.153 22 E HA -0.694 3.699 4.350 0.071 0.000 0.193 22 E C 1.283 177.939 176.600 0.094 0.000 1.249 22 E CA 2.432 58.885 56.400 0.087 0.000 2.292 22 E CB -1.215 28.565 29.700 0.133 0.000 1.844 22 E HN -0.061 8.472 8.360 0.051 -0.143 0.356 23 L N -0.811 120.479 121.223 0.112 0.000 2.109 23 L HA -0.199 4.172 4.340 0.051 0.000 0.207 23 L C 0.514 177.424 176.870 0.068 0.000 1.086 23 L CA 2.490 57.378 54.840 0.081 0.000 0.760 23 L CB -0.007 42.109 42.059 0.096 0.000 0.910 23 L HN -0.083 8.185 8.230 0.134 0.043 0.437 24 H N 0.096 119.174 119.070 0.014 0.000 2.352 24 H HA -0.386 4.171 4.556 0.002 0.000 0.299 24 H C 1.288 176.629 175.328 0.022 0.000 1.097 24 H CA 5.246 61.301 56.048 0.012 0.000 1.311 24 H CB 0.381 30.151 29.762 0.013 0.000 1.377 24 H HN -0.351 8.051 8.280 0.203 0.000 0.504 25 E N -2.283 117.985 120.200 0.113 0.000 2.150 25 E HA -0.282 4.096 4.350 0.045 0.000 0.193 25 E C 2.203 178.812 176.600 0.014 0.000 0.985 25 E CA 2.668 59.103 56.400 0.060 0.000 0.814 25 E CB -0.764 28.988 29.700 0.087 0.000 0.752 25 E HN 0.485 8.950 8.360 0.175 0.000 0.466 26 K N 1.056 121.465 120.400 0.014 0.000 2.026 26 K HA -0.277 4.055 4.320 0.021 0.000 0.208 26 K C 2.406 179.007 176.600 0.001 0.000 1.048 26 K CA 2.932 59.223 56.287 0.007 0.000 0.929 26 K CB -0.067 32.432 32.500 -0.001 0.000 0.713 26 K HN -0.841 7.355 8.250 0.030 0.072 0.439 27 L N -2.670 118.515 121.223 -0.064 0.000 1.976 27 L HA -0.300 3.987 4.340 -0.088 0.000 0.209 27 L C 2.270 179.222 176.870 0.136 0.000 1.071 27 L CA 3.212 58.013 54.840 -0.066 0.000 0.746 27 L CB -0.101 41.803 42.059 -0.257 0.000 0.890 27 L HN -0.085 8.019 8.230 -0.085 0.074 0.432 28 V N -4.330 115.566 119.914 -0.030 0.000 2.490 28 V HA -0.294 3.981 4.120 0.044 -0.128 0.250 28 V C 2.057 178.174 176.094 0.039 0.000 1.061 28 V CA 2.722 65.019 62.300 -0.005 0.000 1.064 28 V CB -0.878 30.893 31.823 -0.087 0.000 0.670 28 V HN -0.213 7.874 8.190 -0.170 0.000 0.461 29 G N -1.132 107.692 108.800 0.040 0.000 2.432 29 G HA2 -0.269 3.711 3.960 0.034 0.000 0.219 29 G HA3 -0.269 3.758 3.960 0.040 -0.043 0.219 29 G C 0.771 175.708 174.900 0.063 0.000 1.135 29 G CA 1.852 46.979 45.100 0.045 0.000 0.767 29 G HN -0.137 8.049 8.290 0.022 0.117 0.550 30 M N -1.341 118.330 119.600 0.118 0.000 2.476 30 M HA -0.010 4.520 4.480 0.082 0.000 0.262 30 M C 0.627 176.965 176.300 0.064 0.000 1.111 30 M CA 1.595 56.976 55.300 0.136 0.000 1.127 30 M CB 1.219 33.979 32.600 0.266 0.000 1.376 30 M HN -0.566 7.696 8.290 0.147 0.116 0.465 31 G N -3.283 105.558 108.800 0.069 0.000 2.485 31 G HA2 -0.226 3.718 3.960 -0.026 0.000 0.181 31 G HA3 -0.226 3.652 3.960 -0.136 0.000 0.181 31 G C -0.751 174.096 174.900 -0.088 0.000 0.999 31 G CA -0.288 44.778 45.100 -0.056 0.000 0.721 31 G HN -0.017 8.250 8.290 0.147 0.111 0.486 32 F N 4.689 124.615 119.950 -0.039 0.000 2.531 32 F HA -0.157 4.356 4.527 -0.023 0.000 0.340 32 F C -0.319 175.446 175.800 -0.059 0.000 1.247 32 F CA 1.427 59.401 58.000 -0.043 0.000 1.027 32 F CB -1.034 37.937 39.000 -0.049 0.000 1.241 32 F HN -0.279 8.263 8.300 0.405 0.000 0.622 33 V N -1.520 118.433 119.914 0.065 0.000 2.789 33 V HA 0.583 4.737 4.120 0.057 0.000 0.311 33 V C -2.515 173.609 176.094 0.050 0.000 1.073 33 V CA -4.600 57.730 62.300 0.050 0.000 0.921 33 V CB 2.540 34.379 31.823 0.026 0.000 1.009 33 V HN -0.112 8.081 8.190 0.005 0.000 0.426 34 P HA -0.261 4.339 4.420 0.061 -0.143 0.257 34 P C -0.412 176.910 177.300 0.036 0.000 1.189 34 P CA 1.161 64.294 63.100 0.056 0.000 0.780 34 P CB -1.095 30.643 31.700 0.063 0.000 0.772 35 G N 5.612 114.429 108.800 0.029 0.000 2.545 35 G HA2 -0.281 3.691 3.960 0.019 0.000 0.195 35 G HA3 -0.281 3.689 3.960 0.016 0.000 0.195 35 G C -0.180 174.723 174.900 0.004 0.000 1.009 35 G CA -0.171 44.939 45.100 0.017 0.000 0.703 35 G HN 0.173 8.483 8.290 0.034 0.000 0.479 36 E N 2.189 122.386 120.200 -0.006 0.000 2.437 36 E HA -0.081 4.250 4.350 -0.032 0.000 0.263 36 E C -1.012 175.571 176.600 -0.028 0.000 1.030 36 E CA 0.346 56.726 56.400 -0.032 0.000 0.934 36 E CB 0.800 30.456 29.700 -0.073 0.000 0.943 36 E HN -0.327 8.034 8.360 0.001 0.000 0.444 37 E N 2.455 122.635 120.200 -0.035 0.000 2.055 37 E HA 0.299 4.793 4.350 -0.012 -0.151 0.274 37 E C -0.632 175.942 176.600 -0.044 0.000 0.949 37 E CA -0.867 55.518 56.400 -0.025 0.000 0.775 37 E CB 0.475 30.166 29.700 -0.014 0.000 1.097 37 E HN 0.362 8.698 8.360 -0.039 0.000 0.404 38 I N 6.766 127.312 120.570 -0.040 0.000 2.354 38 I HA 0.652 4.997 4.170 -0.082 -0.224 0.292 38 I C -2.390 173.718 176.117 -0.015 0.000 0.989 38 I CA -2.479 58.788 61.300 -0.056 0.000 1.188 38 I CB 3.050 41.005 38.000 -0.076 0.000 1.342 38 I HN 0.816 9.014 8.210 -0.020 0.000 0.457 39 E N 8.125 128.315 120.200 -0.016 0.000 2.210 39 E HA 0.513 5.012 4.350 0.019 -0.137 0.266 39 E C -1.152 175.454 176.600 0.011 0.000 0.883 39 E CA -2.686 53.718 56.400 0.006 0.000 0.761 39 E CB 2.927 32.630 29.700 0.006 0.000 1.156 39 E HN -0.192 8.148 8.360 -0.033 0.000 0.412 40 I N 3.891 124.477 120.570 0.027 0.000 2.533 40 I HA -0.246 3.943 4.170 0.032 0.000 0.284 40 I C 0.014 176.147 176.117 0.027 0.000 1.109 40 I CA -0.276 61.043 61.300 0.032 0.000 1.412 40 I CB -1.414 36.610 38.000 0.041 0.000 1.396 40 I HN 0.387 8.617 8.210 0.033 0.000 0.543 41 V N 8.790 128.718 119.914 0.023 0.000 2.403 41 V HA -0.100 4.030 4.120 0.017 0.000 0.239 41 V C 0.061 176.168 176.094 0.022 0.000 1.041 41 V CA 2.345 64.657 62.300 0.019 0.000 1.051 41 V CB 0.588 32.419 31.823 0.013 0.000 0.704 41 V HN 0.848 9.053 8.190 0.025 0.000 0.472 42 Q N -4.151 115.664 119.800 0.025 0.000 2.472 42 Q HA 0.290 4.646 4.340 0.026 0.000 0.281 42 Q C -2.338 173.680 176.000 0.030 0.000 0.997 42 Q CA -0.451 55.367 55.803 0.026 0.000 0.828 42 Q CB 3.099 31.849 28.738 0.020 0.000 1.443 42 Q HN -0.625 7.661 8.270 0.027 0.000 0.390 43 V N 1.006 120.938 119.914 0.031 0.000 2.680 43 V HA 0.146 4.288 4.120 0.037 0.000 0.309 43 V C -0.446 175.666 176.094 0.030 0.000 1.052 43 V CA -1.861 60.460 62.300 0.035 0.000 0.908 43 V CB 3.053 34.900 31.823 0.040 0.000 1.001 43 V HN 0.188 8.395 8.190 0.029 0.000 0.431 44 A N 6.409 129.246 122.820 0.029 0.000 2.524 44 A HA 0.157 4.490 4.320 0.022 0.000 0.250 44 A C -0.283 177.316 177.584 0.025 0.000 1.078 44 A CA -1.411 50.641 52.037 0.024 0.000 0.761 44 A CB -0.597 18.416 19.000 0.022 0.000 1.012 44 A HN -0.098 8.071 8.150 0.032 0.000 0.500 45 P HA -0.180 4.256 4.420 0.027 0.000 0.221 45 P C -0.421 176.891 177.300 0.021 0.000 1.145 45 P CA 1.613 64.726 63.100 0.023 0.000 0.795 45 P CB 0.131 31.842 31.700 0.018 0.000 0.775 46 L N -4.212 117.021 121.223 0.017 0.000 2.492 46 L HA -0.049 4.297 4.340 0.010 0.000 0.223 46 L C 0.661 177.539 176.870 0.013 0.000 1.132 46 L CA 0.219 55.066 54.840 0.012 0.000 0.850 46 L CB -0.166 41.898 42.059 0.008 0.000 0.966 46 L HN -0.416 7.776 8.230 0.017 0.048 0.454 47 G N -2.466 106.346 108.800 0.021 0.000 4.025 47 G HA2 -0.129 3.852 3.960 0.034 0.000 0.195 47 G HA3 -0.129 3.842 3.960 0.018 0.000 0.195 47 G C -2.308 172.611 174.900 0.031 0.000 1.546 47 G CA -0.407 44.708 45.100 0.026 0.000 1.007 47 G HN -0.050 8.082 8.290 0.024 0.172 0.388 48 D N -0.810 119.605 120.400 0.025 0.000 2.639 48 D HA 0.192 4.852 4.640 0.034 0.000 0.271 48 D C -2.378 173.936 176.300 0.023 0.000 1.254 48 D CA -1.785 52.232 54.000 0.029 0.000 0.810 48 D CB 0.577 41.396 40.800 0.031 0.000 1.351 48 D HN -0.491 7.891 8.370 0.019 0.000 0.427 49 P HA 0.133 4.623 4.420 0.035 -0.049 0.274 49 P C -1.509 175.815 177.300 0.039 0.000 1.256 49 P CA -0.129 62.991 63.100 0.033 0.000 0.795 49 P CB 1.338 33.056 31.700 0.031 0.000 1.038 50 I N -5.097 115.504 120.570 0.051 0.000 2.412 50 I HA 0.364 4.562 4.170 0.046 0.000 0.296 50 I C -1.687 174.467 176.117 0.061 0.000 0.987 50 I CA -2.282 59.051 61.300 0.055 0.000 1.180 50 I CB 1.706 39.744 38.000 0.063 0.000 1.340 50 I HN 0.386 8.630 8.210 0.056 0.000 0.455 51 V N 5.969 125.912 119.914 0.050 0.000 2.350 51 V HA 0.390 4.701 4.120 0.054 -0.158 0.276 51 V C -0.050 176.068 176.094 0.041 0.000 1.028 51 V CA -1.051 61.276 62.300 0.045 0.000 0.860 51 V CB -0.544 31.298 31.823 0.032 0.000 0.990 51 V HN 0.390 8.606 8.190 0.043 0.000 0.453 52 C N 6.216 125.541 119.300 0.042 0.000 2.822 52 C HA 0.888 5.460 4.460 0.020 -0.100 0.341 52 C C -1.476 173.506 174.990 -0.015 0.000 1.301 52 C CA -4.029 55.000 59.018 0.020 0.000 1.706 52 C CB 4.010 31.770 27.740 0.033 0.000 2.178 52 C HN 0.875 9.138 8.230 0.054 0.000 0.481 53 K N -0.246 120.132 120.400 -0.037 0.000 2.394 53 K HA 0.604 5.076 4.320 -0.051 -0.182 0.260 53 K C -1.454 175.084 176.600 -0.103 0.000 0.967 53 K CA -0.759 55.494 56.287 -0.056 0.000 0.855 53 K CB 1.620 34.099 32.500 -0.034 0.000 1.101 53 K HN 0.343 8.575 8.250 -0.029 0.000 0.433 54 I N 3.179 123.667 120.570 -0.137 0.000 2.447 54 I HA 0.199 4.269 4.170 -0.167 0.000 0.287 54 I C 0.133 176.177 176.117 -0.121 0.000 1.023 54 I CA -1.161 60.029 61.300 -0.184 0.000 1.083 54 I CB 2.923 40.711 38.000 -0.354 0.000 1.245 54 I HN 0.629 8.771 8.210 -0.114 0.000 0.434 55 G N 7.926 116.670 108.800 -0.093 0.000 2.323 55 G HA2 -0.480 3.450 3.960 -0.051 0.000 0.292 55 G HA3 -0.480 3.444 3.960 -0.061 0.000 0.292 55 G C 0.077 174.949 174.900 -0.046 0.000 1.040 55 G CA 0.726 45.790 45.100 -0.061 0.000 0.942 55 G HN 0.697 9.036 8.290 -0.096 -0.107 0.506 56 N N -4.624 114.050 118.700 -0.043 0.000 2.884 56 N HA -0.379 4.344 4.740 -0.028 0.000 0.210 56 N C -1.358 174.135 175.510 -0.030 0.000 0.941 56 N CA 2.072 55.104 53.050 -0.031 0.000 1.131 56 N CB -0.424 38.050 38.487 -0.023 0.000 0.965 56 N HN 0.414 8.765 8.380 -0.049 0.000 0.591 57 R N -1.245 119.234 120.500 -0.035 0.000 2.459 57 R HA 0.109 4.438 4.340 -0.019 0.000 0.281 57 R C -1.438 174.844 176.300 -0.031 0.000 1.050 57 R CA -0.595 55.489 56.100 -0.027 0.000 1.055 57 R CB 0.908 31.194 30.300 -0.023 0.000 1.045 57 R HN -0.849 7.269 8.270 -0.043 0.126 0.495 58 N N 1.730 120.421 118.700 -0.016 0.000 2.430 58 N HA 0.606 5.576 4.740 -0.016 -0.240 0.265 58 N C -0.532 174.981 175.510 0.004 0.000 1.100 58 N CA 0.645 53.690 53.050 -0.008 0.000 0.961 58 N CB 0.781 39.270 38.487 0.002 0.000 1.075 58 N HN 0.191 8.565 8.380 -0.010 0.000 0.478 59 I N 5.797 126.373 120.570 0.010 0.000 2.378 59 I HA 0.160 4.362 4.170 0.054 0.000 0.291 59 I C -0.504 175.667 176.117 0.090 0.000 0.992 59 I CA -2.136 59.198 61.300 0.056 0.000 1.154 59 I CB 1.271 39.314 38.000 0.071 0.000 1.315 59 I HN 0.674 8.776 8.210 -0.006 0.105 0.448 60 T N 9.783 124.388 114.554 0.085 0.000 2.723 60 T HA 0.119 4.656 4.350 0.073 -0.144 0.297 60 T C -1.381 173.377 174.700 0.096 0.000 0.925 60 T CA 0.933 63.079 62.100 0.077 0.000 1.030 60 T CB 0.005 68.902 68.868 0.048 0.000 0.905 60 T HN 0.433 8.717 8.240 0.074 0.000 0.502 61 L N 6.955 128.243 121.223 0.108 0.000 2.342 61 L HA 0.462 4.841 4.340 0.065 0.000 0.271 61 L C -2.203 174.698 176.870 0.052 0.000 1.008 61 L CA -2.036 52.860 54.840 0.094 0.000 0.818 61 L CB 4.056 46.224 42.059 0.182 0.000 1.296 61 L HN 0.824 9.116 8.230 0.103 0.000 0.427 62 R N 1.998 122.511 120.500 0.022 0.000 2.486 62 R HA 0.410 4.768 4.340 0.031 0.000 0.286 62 R C 1.090 177.410 176.300 0.032 0.000 0.999 62 R CA -2.943 53.172 56.100 0.025 0.000 0.993 62 R CB 0.668 30.978 30.300 0.017 0.000 1.084 62 R HN 0.011 8.547 8.270 -0.003 -0.268 0.487 63 K N 4.282 124.707 120.400 0.041 0.000 2.074 63 K HA -0.437 3.922 4.320 0.065 0.000 0.209 63 K C 1.722 178.376 176.600 0.090 0.000 1.048 63 K CA 4.381 60.704 56.287 0.060 0.000 0.926 63 K CB -0.317 32.214 32.500 0.052 0.000 0.713 63 K HN -0.173 8.328 8.250 0.035 -0.230 0.444 64 R N -3.253 117.288 120.500 0.068 0.000 2.119 64 R HA -0.334 4.096 4.340 0.151 0.000 0.246 64 R C 1.278 177.658 176.300 0.134 0.000 1.146 64 R CA 2.698 58.863 56.100 0.107 0.000 0.962 64 R CB -0.987 29.348 30.300 0.059 0.000 0.863 64 R HN 0.340 8.632 8.270 0.038 0.000 0.442 65 E N -1.127 119.105 120.200 0.054 0.000 2.112 65 E HA -0.156 4.207 4.350 0.021 0.000 0.190 65 E C 2.390 178.968 176.600 -0.037 0.000 0.979 65 E CA 2.156 58.550 56.400 -0.011 0.000 0.814 65 E CB 0.049 29.694 29.700 -0.093 0.000 0.762 65 E HN -0.698 7.583 8.360 0.037 0.101 0.460 66 A N 0.536 123.353 122.820 -0.004 0.000 1.972 66 A HA -0.218 4.099 4.320 -0.006 0.000 0.219 66 A C 2.126 179.728 177.584 0.030 0.000 1.169 66 A CA 2.913 54.960 52.037 0.018 0.000 0.635 66 A CB -0.820 18.213 19.000 0.056 0.000 0.810 66 A HN 0.232 8.309 8.150 0.018 0.084 0.446 67 D N -2.942 117.488 120.400 0.050 0.000 2.378 67 D HA -0.164 4.470 4.640 -0.009 0.000 0.222 67 D C 0.497 176.753 176.300 -0.073 0.000 0.980 67 D CA 2.236 56.233 54.000 -0.005 0.000 0.907 67 D CB -0.303 40.503 40.800 0.010 0.000 0.899 67 D HN 0.043 8.450 8.370 0.093 0.018 0.527 68 L N -4.318 116.891 121.223 -0.024 0.000 2.416 68 L HA 0.066 4.369 4.340 -0.062 0.000 0.216 68 L C -0.726 176.142 176.870 -0.003 0.000 1.098 68 L CA 0.420 55.251 54.840 -0.016 0.000 0.840 68 L CB 1.260 43.346 42.059 0.045 0.000 0.981 68 L HN -0.582 7.458 8.230 0.001 0.191 0.462 69 I N -0.950 119.624 120.570 0.006 0.000 2.291 69 I HA 0.184 4.538 4.170 0.058 -0.149 0.290 69 I C -1.548 174.598 176.117 0.048 0.000 1.050 69 I CA -1.449 59.882 61.300 0.050 0.000 1.245 69 I CB 0.312 38.378 38.000 0.109 0.000 1.405 69 I HN -0.773 7.322 8.210 -0.001 0.115 0.478 70 E N 9.487 129.710 120.200 0.039 0.000 2.129 70 E HA 0.384 4.912 4.350 0.020 -0.166 0.283 70 E C -0.882 175.747 176.600 0.049 0.000 1.080 70 E CA -1.444 54.975 56.400 0.031 0.000 0.867 70 E CB 0.535 30.245 29.700 0.018 0.000 1.056 70 E HN -0.119 8.267 8.360 0.042 0.000 0.404 71 V N 1.693 121.637 119.914 0.049 0.000 3.096 71 V HA 0.969 5.281 4.120 0.054 -0.160 0.319 71 V C -0.689 175.431 176.094 0.044 0.000 1.103 71 V CA -3.610 58.721 62.300 0.052 0.000 1.016 71 V CB 3.934 35.792 31.823 0.058 0.000 1.090 71 V HN 0.701 8.917 8.190 0.043 0.000 0.449 72 E N -0.367 119.860 120.200 0.044 0.000 2.256 72 E HA 0.350 4.728 4.350 0.047 0.000 0.268 72 E C -1.327 175.303 176.600 0.050 0.000 0.877 72 E CA -2.290 54.138 56.400 0.046 0.000 0.757 72 E CB 2.917 32.644 29.700 0.045 0.000 1.183 72 E HN 0.304 8.660 8.360 0.043 0.030 0.418 73 V N 5.539 125.488 119.914 0.057 0.000 2.409 73 V HA -0.316 3.961 4.120 0.068 -0.117 0.270 73 V C 1.018 177.155 176.094 0.072 0.000 1.019 73 V CA 1.402 63.745 62.300 0.071 0.000 1.066 73 V CB -0.819 31.058 31.823 0.091 0.000 1.021 73 V HN 0.747 8.972 8.190 0.057 0.000 0.476 74 V N 8.736 128.687 119.914 0.060 0.000 2.913 74 V HA -0.330 3.817 4.120 0.045 0.000 0.260 74 V C 0.778 176.905 176.094 0.054 0.000 1.098 74 V CA 2.255 64.585 62.300 0.049 0.000 1.121 74 V CB -0.407 31.437 31.823 0.035 0.000 0.714 74 V HN 0.238 8.462 8.190 0.057 0.000 0.487 75 G N -3.534 105.312 108.800 0.076 0.000 2.625 75 G HA2 -0.165 3.822 3.960 0.046 0.000 0.214 75 G HA3 -0.165 3.855 3.960 0.101 0.000 0.214 75 G C 0.308 175.253 174.900 0.077 0.000 1.132 75 G CA 0.379 45.524 45.100 0.075 0.000 0.782 75 G HN -0.245 8.042 8.290 0.090 0.057 0.538 76 G N -1.102 107.749 108.800 0.085 0.000 2.299 76 G HA2 -0.353 3.648 3.960 0.068 0.000 0.237 76 G HA3 -0.353 3.644 3.960 0.062 0.000 0.237 76 G C -2.066 172.902 174.900 0.113 0.000 1.027 76 G CA 0.009 45.157 45.100 0.079 0.000 0.619 76 G HN -0.305 7.971 8.290 0.085 0.065 0.513 77 E N -1.774 118.524 120.200 0.164 0.000 2.413 77 E HA 0.363 4.826 4.350 0.188 0.000 0.277 77 E C -2.109 174.700 176.600 0.348 0.000 0.958 77 E CA -1.416 55.121 56.400 0.228 0.000 0.779 77 E CB 2.767 32.601 29.700 0.223 0.000 1.278 77 E HN -0.696 7.664 8.360 0.171 0.102 0.456 78 L N -6.832 114.533 121.223 0.236 0.000 2.424 78 L HA 0.808 5.118 4.340 -0.050 0.000 0.258 78 L C -2.558 174.075 176.870 -0.394 0.000 0.995 78 L CA -3.435 51.375 54.840 -0.051 0.000 0.821 78 L CB 2.519 44.536 42.059 -0.071 0.000 1.383 78 L HN 0.437 8.784 8.230 0.194 0.000 0.410 79 P HA 0.290 4.360 4.420 -0.942 -0.216 0.274 79 P C 1.341 178.298 177.300 -0.572 0.000 1.231 79 P CA -0.989 61.532 63.100 -0.964 0.000 0.790 79 P CB 1.020 32.008 31.700 -1.187 0.000 0.951 80 L N 1.701 122.600 121.223 -0.540 0.000 2.013 80 L HA -0.367 3.601 4.340 -0.620 0.000 0.212 80 L C 2.552 179.237 176.870 -0.308 0.000 1.073 80 L CA 3.388 57.877 54.840 -0.585 0.000 0.753 80 L CB -0.355 41.099 42.059 -1.009 0.000 0.890 80 L HN 0.430 8.343 8.230 -0.527 0.000 0.432 81 I N -3.516 116.917 120.570 -0.228 0.000 2.567 81 I HA -0.283 3.969 4.170 0.137 0.000 0.257 81 I C 0.266 176.320 176.117 -0.104 0.000 1.184 81 I CA 1.433 62.691 61.300 -0.072 0.000 1.451 81 I CB 0.304 38.185 38.000 -0.199 0.000 1.089 81 I HN -0.777 7.238 8.210 -0.325 0.000 0.441 82 L N -4.614 116.492 121.223 -0.195 0.000 2.728 82 L HA 0.125 4.412 4.340 -0.088 0.000 0.238 82 L C -0.659 176.137 176.870 -0.124 0.000 1.143 82 L CA -1.119 53.632 54.840 -0.149 0.000 0.937 82 L CB -0.361 41.580 42.059 -0.197 0.000 1.225 82 L HN -0.779 7.118 8.230 -0.287 0.162 0.507 83 A N -0.040 122.678 122.820 -0.169 0.000 2.386 83 A HA -0.225 4.011 4.320 -0.140 0.000 0.246 83 A C -0.892 176.703 177.584 0.019 0.000 1.089 83 A CA 0.262 52.192 52.037 -0.179 0.000 0.790 83 A CB 0.746 19.398 19.000 -0.580 0.000 1.042 83 A HN -0.549 7.300 8.150 -0.192 0.186 0.497 84 D N 0.560 121.076 120.400 0.192 0.000 2.096 84 D HA -0.133 4.578 4.640 0.118 0.000 0.214 84 D C -0.150 176.290 176.300 0.233 0.000 0.974 84 D CA 2.759 56.881 54.000 0.203 0.000 0.890 84 D CB 1.239 42.165 40.800 0.210 0.000 1.016 84 D HN -0.105 8.448 8.370 0.306 0.000 0.447 85 D N -6.523 114.093 120.400 0.361 0.000 2.808 85 D HA 0.052 4.893 4.640 0.334 0.000 0.294 85 D C -1.821 174.657 176.300 0.296 0.000 1.278 85 D CA 0.267 54.458 54.000 0.317 0.000 0.756 85 D CB 2.319 43.230 40.800 0.185 0.000 1.271 85 D HN -0.360 8.265 8.370 0.425 0.000 0.425 86 G N -1.502 107.476 108.800 0.296 0.000 2.527 86 G HA2 -0.339 3.811 3.960 0.317 0.000 0.227 86 G HA3 -0.339 3.653 3.960 0.053 0.000 0.227 86 G C -1.635 173.348 174.900 0.138 0.000 1.291 86 G CA -0.136 45.080 45.100 0.193 0.000 0.904 86 G HN -0.078 8.388 8.290 0.293 0.000 0.577 87 T N 4.224 118.763 114.554 -0.026 0.000 2.817 87 T HA 0.207 4.644 4.350 0.145 0.000 0.293 87 T C -0.888 173.704 174.700 -0.178 0.000 0.964 87 T CA 0.829 62.931 62.100 0.003 0.000 1.085 87 T CB 0.391 69.256 68.868 -0.005 0.000 0.921 87 T HN -0.101 8.096 8.240 -0.071 0.000 0.502 88 Y N 4.711 125.046 120.300 0.059 0.000 2.630 88 Y HA 0.488 5.190 4.550 0.040 -0.129 0.337 88 Y C -1.352 174.569 175.900 0.036 0.000 1.051 88 Y CA -1.518 56.607 58.100 0.042 0.000 1.121 88 Y CB 4.626 43.106 38.460 0.032 0.000 1.299 88 Y HN 0.779 9.141 8.280 0.316 0.107 0.498 89 E N 0.758 121.078 120.200 0.200 0.000 2.199 89 E HA 0.647 5.294 4.350 0.106 -0.233 0.265 89 E C -0.925 175.745 176.600 0.117 0.000 0.882 89 E CA -2.802 53.671 56.400 0.122 0.000 0.759 89 E CB 3.915 33.663 29.700 0.080 0.000 1.148 89 E HN 0.629 9.022 8.360 0.235 0.107 0.412 90 I N 8.430 129.051 120.570 0.085 0.000 2.598 90 I HA -0.158 4.175 4.170 0.077 -0.117 0.284 90 I C -1.489 174.673 176.117 0.075 0.000 1.140 90 I CA 1.134 62.476 61.300 0.071 0.000 1.420 90 I CB 0.656 38.682 38.000 0.043 0.000 1.387 90 I HN 0.409 8.664 8.210 0.075 0.000 0.553 91 T N 9.601 124.212 114.554 0.096 0.000 3.038 91 T HA 0.092 4.479 4.350 0.061 0.000 0.244 91 T C -0.717 174.021 174.700 0.064 0.000 1.016 91 T CA -0.175 61.973 62.100 0.080 0.000 1.098 91 T CB 0.566 69.490 68.868 0.093 0.000 0.954 91 T HN 0.626 8.939 8.240 0.122 0.000 0.469 92 K N -2.303 118.153 120.400 0.094 0.000 2.625 92 K HA 0.212 4.564 4.320 0.053 0.000 0.284 92 K C -2.655 174.028 176.600 0.138 0.000 0.984 92 K CA -0.703 55.624 56.287 0.066 0.000 0.865 92 K CB 1.515 34.000 32.500 -0.025 0.000 1.468 92 K HN -0.666 7.672 8.250 0.146 0.000 0.407 93 L N -0.459 120.844 121.223 0.133 0.000 2.331 93 L HA 0.573 5.211 4.340 0.313 -0.110 0.268 93 L C 0.029 177.003 176.870 0.173 0.000 1.015 93 L CA -1.747 53.238 54.840 0.243 0.000 0.807 93 L CB 1.546 43.783 42.059 0.297 0.000 1.293 93 L HN 0.232 8.517 8.230 0.091 0.000 0.451 94 N N 1.756 120.569 118.700 0.189 0.000 2.519 94 N HA 0.225 4.940 4.740 -0.042 0.000 0.286 94 N C -1.540 173.726 175.510 -0.407 0.000 1.079 94 N CA -0.175 52.847 53.050 -0.047 0.000 0.878 94 N CB 2.486 40.969 38.487 -0.006 0.000 1.375 94 N HN -0.081 8.510 8.380 0.353 0.000 0.514 95 G N 1.263 109.878 108.800 -0.307 0.000 2.404 95 G HA2 -0.056 3.652 3.960 -0.420 0.000 0.253 95 G HA3 -0.056 3.277 3.960 -1.046 0.000 0.253 95 G C -2.119 172.727 174.900 -0.091 0.000 1.253 95 G CA 0.089 44.914 45.100 -0.458 0.000 0.917 95 G HN -0.426 7.793 8.290 -0.118 0.000 0.480 96 G N -1.287 107.528 108.800 0.025 0.000 2.613 96 G HA2 0.138 4.129 3.960 0.051 0.000 0.303 96 G HA3 0.138 4.144 3.960 0.076 0.000 0.303 96 G C -0.170 174.837 174.900 0.178 0.000 1.312 96 G CA -1.347 43.808 45.100 0.092 0.000 1.036 96 G HN -0.134 8.167 8.290 0.018 0.000 0.513 97 R N -0.453 120.120 120.500 0.123 0.000 2.096 97 R HA -0.266 4.159 4.340 0.141 0.000 0.235 97 R C 2.463 178.863 176.300 0.167 0.000 1.127 97 R CA 3.120 59.297 56.100 0.129 0.000 0.968 97 R CB 0.194 30.540 30.300 0.077 0.000 0.861 97 R HN 0.445 8.765 8.270 0.083 0.000 0.440 98 R N -1.547 119.036 120.500 0.138 0.000 2.092 98 R HA -0.195 4.220 4.340 0.125 0.000 0.231 98 R C 2.256 178.695 176.300 0.231 0.000 1.119 98 R CA 2.947 59.132 56.100 0.140 0.000 0.970 98 R CB -0.991 29.341 30.300 0.054 0.000 0.864 98 R HN 0.329 8.663 8.270 0.107 0.000 0.440 99 F N 0.743 120.747 119.950 0.091 0.000 2.095 99 F HA -0.334 4.243 4.527 0.084 0.000 0.298 99 F C 1.416 177.272 175.800 0.093 0.000 1.104 99 F CA 3.528 61.577 58.000 0.083 0.000 1.232 99 F CB -0.114 38.919 39.000 0.056 0.000 0.987 99 F HN -0.248 8.251 8.300 0.332 0.000 0.475 100 L N -1.646 119.697 121.223 0.200 0.000 2.046 100 L HA -0.543 3.789 4.340 -0.013 0.000 0.208 100 L C 1.922 178.810 176.870 0.029 0.000 1.077 100 L CA 2.809 57.697 54.840 0.080 0.000 0.747 100 L CB -0.555 41.594 42.059 0.151 0.000 0.896 100 L HN 0.176 8.613 8.230 0.345 0.000 0.432 101 F N 0.168 120.100 119.950 -0.030 0.000 2.091 101 F HA -0.530 3.982 4.527 -0.025 0.000 0.299 101 F C 1.490 177.247 175.800 -0.072 0.000 1.103 101 F CA 3.919 61.898 58.000 -0.035 0.000 1.228 101 F CB 0.019 39.012 39.000 -0.011 0.000 0.984 101 F HN 0.285 8.567 8.300 0.282 0.187 0.477 102 R N -2.203 118.302 120.500 0.009 0.000 2.094 102 R HA -0.422 3.850 4.340 -0.113 0.000 0.239 102 R C 2.635 178.794 176.300 -0.235 0.000 1.137 102 R CA 2.702 58.725 56.100 -0.128 0.000 0.943 102 R CB -0.755 29.473 30.300 -0.119 0.000 0.850 102 R HN -0.277 8.083 8.270 0.151 0.000 0.433 103 M N -1.276 118.161 119.600 -0.271 0.000 2.117 103 M HA -0.258 4.089 4.480 -0.222 0.000 0.262 103 M C 2.400 178.592 176.300 -0.179 0.000 1.065 103 M CA 2.092 57.251 55.300 -0.234 0.000 1.114 103 M CB -1.223 31.228 32.600 -0.249 0.000 1.361 103 M HN -0.615 7.419 8.290 -0.308 0.071 0.408 104 K N -0.803 119.485 120.400 -0.188 0.000 2.057 104 K HA -0.387 3.968 4.320 -0.120 -0.107 0.207 104 K C 2.824 179.291 176.600 -0.221 0.000 1.049 104 K CA 3.088 59.269 56.287 -0.176 0.000 0.931 104 K CB -0.403 31.995 32.500 -0.170 0.000 0.714 104 K HN 0.345 8.483 8.250 -0.186 0.000 0.440 105 N N -1.800 116.697 118.700 -0.338 0.000 2.409 105 N HA -0.207 4.374 4.740 -0.264 0.000 0.179 105 N C 1.170 176.565 175.510 -0.191 0.000 1.032 105 N CA 2.372 55.235 53.050 -0.313 0.000 0.898 105 N CB 0.351 38.551 38.487 -0.477 0.000 0.971 105 N HN -0.403 7.721 8.380 -0.426 0.000 0.441 106 L N -2.753 118.367 121.223 -0.171 0.000 2.179 106 L HA -0.141 4.136 4.340 -0.105 0.000 0.208 106 L C 0.752 177.569 176.870 -0.088 0.000 1.096 106 L CA 1.936 56.705 54.840 -0.118 0.000 0.779 106 L CB 0.238 42.227 42.059 -0.117 0.000 0.922 106 L HN 0.071 8.046 8.230 -0.201 0.134 0.443 107 G N -4.126 104.620 108.800 -0.089 0.000 2.425 107 G HA2 -0.191 3.735 3.960 -0.057 0.000 0.177 107 G HA3 -0.191 3.744 3.960 -0.041 0.000 0.177 107 G C -0.465 174.409 174.900 -0.043 0.000 0.999 107 G CA -0.223 44.843 45.100 -0.057 0.000 0.723 107 G HN 0.034 8.256 8.290 -0.112 0.000 0.491 108 I N -1.372 119.164 120.570 -0.057 0.000 2.257 108 I HA 0.319 4.477 4.170 -0.020 0.000 0.290 108 I C -1.080 175.014 176.117 -0.037 0.000 1.137 108 I CA -1.741 59.535 61.300 -0.040 0.000 1.255 108 I CB -2.073 35.898 38.000 -0.049 0.000 1.485 108 I HN -0.383 7.778 8.210 -0.080 0.000 0.534 109 E N 5.543 125.728 120.200 -0.024 0.000 2.034 109 E HA 0.020 4.356 4.350 -0.023 0.000 0.192 109 E C -0.436 176.165 176.600 0.002 0.000 0.963 109 E CA 0.992 57.382 56.400 -0.017 0.000 0.831 109 E CB 1.463 31.152 29.700 -0.018 0.000 0.801 109 E HN -0.275 8.072 8.360 -0.020 0.000 0.463 110 S N -4.919 110.786 115.700 0.008 0.000 2.542 110 S HA 0.079 4.564 4.470 0.024 0.000 0.276 110 S C -0.100 174.513 174.600 0.021 0.000 1.148 110 S CA -0.351 57.859 58.200 0.018 0.000 0.886 110 S CB 2.218 65.427 63.200 0.016 0.000 1.109 110 S HN -0.537 7.776 8.310 0.004 0.000 0.458 111 G N 1.733 110.550 108.800 0.029 0.000 2.220 111 G HA2 -0.517 3.464 3.960 0.036 0.000 0.269 111 G HA3 -0.517 3.458 3.960 0.025 0.000 0.269 111 G C -0.630 174.291 174.900 0.035 0.000 0.977 111 G CA 0.937 46.056 45.100 0.031 0.000 0.634 111 G HN 0.143 8.453 8.290 0.034 0.000 0.539 112 K N 0.151 120.571 120.400 0.034 0.000 2.489 112 K HA -0.209 4.131 4.320 0.034 0.000 0.278 112 K C -0.224 176.411 176.600 0.057 0.000 1.000 112 K CA 0.284 56.594 56.287 0.038 0.000 1.012 112 K CB 0.219 32.737 32.500 0.030 0.000 0.903 112 K HN -0.122 8.037 8.250 0.029 0.108 0.485 113 K N 3.569 124.006 120.400 0.062 0.000 2.273 113 K HA 0.484 5.145 4.320 0.093 -0.284 0.287 113 K C -0.226 176.441 176.600 0.112 0.000 1.089 113 K CA -0.826 55.510 56.287 0.082 0.000 0.909 113 K CB -0.232 32.305 32.500 0.062 0.000 1.123 113 K HN 0.284 8.564 8.250 0.052 0.000 0.473 114 I N 5.383 126.042 120.570 0.148 0.000 2.377 114 I HA 0.598 5.071 4.170 0.172 -0.200 0.293 114 I C -1.615 174.662 176.117 0.267 0.000 0.987 114 I CA -2.429 58.978 61.300 0.179 0.000 1.185 114 I CB 3.335 41.404 38.000 0.116 0.000 1.341 114 I HN 0.627 8.829 8.210 0.160 0.104 0.455 115 Q N 7.869 127.844 119.800 0.292 0.000 2.222 115 Q HA 0.521 5.237 4.340 0.321 -0.183 0.252 115 Q C -0.272 175.957 176.000 0.382 0.000 0.926 115 Q CA -1.326 54.660 55.803 0.305 0.000 0.899 115 Q CB 2.139 30.988 28.738 0.185 0.000 1.250 115 Q HN 0.631 8.967 8.270 0.294 0.110 0.441 116 V N 3.650 123.763 119.914 0.331 0.000 2.370 116 V HA 0.116 4.475 4.120 0.398 0.000 0.279 116 V C -1.404 174.718 176.094 0.047 0.000 1.029 116 V CA 0.066 62.530 62.300 0.274 0.000 0.870 116 V CB 0.483 32.470 31.823 0.273 0.000 0.984 116 V HN -0.277 8.109 8.190 0.327 0.000 0.451 117 S N 6.509 122.192 115.700 -0.027 0.000 2.720 117 S HA 0.248 4.638 4.470 -0.132 0.000 0.278 117 S C 0.246 174.785 174.600 -0.101 0.000 1.172 117 S CA -1.899 56.257 58.200 -0.073 0.000 1.019 117 S CB 1.187 64.363 63.200 -0.040 0.000 1.049 117 S HN -0.405 7.851 8.310 -0.090 0.000 0.483 118 G N 7.412 116.148 108.800 -0.106 0.000 2.665 118 G HA2 -0.401 3.516 3.960 -0.072 0.000 0.326 118 G HA3 -0.401 3.516 3.960 -0.072 0.000 0.326 118 G C -0.386 174.419 174.900 -0.158 0.000 1.231 118 G CA 1.397 46.439 45.100 -0.097 0.000 0.992 118 G HN 0.543 8.773 8.290 -0.100 0.000 0.549 119 R N 2.714 123.119 120.500 -0.158 0.000 2.652 119 R HA 0.228 4.445 4.340 -0.204 0.000 0.372 119 R C -0.841 175.293 176.300 -0.276 0.000 1.104 119 R CA -1.053 54.937 56.100 -0.184 0.000 1.072 119 R CB -0.967 29.288 30.300 -0.075 0.000 1.367 119 R HN 0.178 8.381 8.270 -0.112 0.000 0.577 120 R N -1.839 118.424 120.500 -0.396 0.000 2.626 120 R HA 0.514 4.782 4.340 -0.359 -0.143 0.274 120 R C -2.699 173.307 176.300 -0.491 0.000 1.031 120 R CA -2.099 53.759 56.100 -0.402 0.000 0.898 120 R CB 2.369 32.507 30.300 -0.270 0.000 1.222 120 R HN -0.202 7.789 8.270 -0.354 0.067 0.455 121 Y N -0.416 119.835 120.300 -0.082 0.000 2.446 121 Y HA 0.543 5.352 4.550 0.199 -0.140 0.338 121 Y C -0.753 175.106 175.900 -0.069 0.000 1.055 121 Y CA -2.091 56.027 58.100 0.029 0.000 1.101 121 Y CB 2.864 41.327 38.460 0.005 0.000 1.221 121 Y HN -0.244 7.996 8.280 -0.067 0.000 0.460 122 Y N -1.036 119.355 120.300 0.152 0.000 2.334 122 Y HA 0.265 5.017 4.550 0.068 -0.162 0.336 122 Y C -0.512 175.440 175.900 0.085 0.000 0.960 122 Y CA -1.471 56.682 58.100 0.089 0.000 1.164 122 Y CB 1.287 39.785 38.460 0.065 0.000 1.155 122 Y HN 0.732 9.245 8.280 0.573 0.111 0.478 123 I N 3.906 124.567 120.570 0.151 0.000 2.310 123 I HA 0.203 4.444 4.170 0.118 0.000 0.287 123 I C 0.305 176.481 176.117 0.098 0.000 1.073 123 I CA -2.094 59.269 61.300 0.105 0.000 1.216 123 I CB -1.582 36.446 38.000 0.047 0.000 1.415 123 I HN 0.823 8.985 8.210 0.081 0.096 0.480 124 E N 6.152 126.416 120.200 0.108 0.000 2.586 124 E HA -0.401 3.996 4.350 0.079 0.000 0.259 124 E C -0.028 176.628 176.600 0.095 0.000 1.107 124 E CA 0.927 57.377 56.400 0.083 0.000 0.754 124 E CB -2.088 27.644 29.700 0.053 0.000 1.335 124 E HN 1.072 9.504 8.360 0.121 0.000 0.411 125 G N -4.471 104.422 108.800 0.155 0.000 2.179 125 G HA2 -0.450 3.658 3.960 0.247 0.000 0.220 125 G HA3 -0.450 3.580 3.960 0.117 0.000 0.220 125 G C -1.285 173.709 174.900 0.156 0.000 0.990 125 G CA -0.332 44.874 45.100 0.178 0.000 0.646 125 G HN 0.488 8.880 8.290 0.202 0.019 0.517 126 R N 2.100 122.657 120.500 0.095 0.000 2.229 126 R HA 0.231 4.571 4.340 -0.001 0.000 0.332 126 R C -1.297 174.948 176.300 -0.092 0.000 0.989 126 R CA -1.416 54.687 56.100 0.006 0.000 0.842 126 R CB 1.125 31.425 30.300 -0.000 0.000 1.119 126 R HN -0.196 7.935 8.270 0.107 0.203 0.456 127 E N 7.033 127.100 120.200 -0.222 0.000 2.360 127 E HA 0.144 4.277 4.350 -0.656 -0.176 0.269 127 E C -0.663 175.812 176.600 -0.207 0.000 1.022 127 E CA 0.643 56.796 56.400 -0.413 0.000 0.887 127 E CB 0.617 30.038 29.700 -0.465 0.000 0.990 127 E HN 0.331 8.595 8.360 -0.160 0.000 0.426 128 I N 3.742 124.215 120.570 -0.161 0.000 2.437 128 I HA 0.185 4.314 4.170 -0.068 0.000 0.298 128 I C 0.102 176.198 176.117 -0.035 0.000 0.984 128 I CA -2.784 58.481 61.300 -0.059 0.000 1.214 128 I CB 1.354 39.361 38.000 0.012 0.000 1.365 128 I HN 0.675 8.760 8.210 -0.209 0.000 0.469 129 D N 7.439 127.821 120.400 -0.030 0.000 2.671 129 D HA -0.000 4.625 4.640 -0.025 0.000 0.228 129 D C -1.172 175.147 176.300 0.032 0.000 1.102 129 D CA 0.855 54.847 54.000 -0.012 0.000 1.044 129 D CB -1.616 39.173 40.800 -0.018 0.000 1.113 129 D HN 0.314 8.658 8.370 -0.042 0.000 0.480 130 L N 1.053 122.328 121.223 0.086 0.000 2.406 130 L HA 0.346 4.758 4.340 0.120 0.000 0.270 130 L C -0.340 176.637 176.870 0.178 0.000 0.982 130 L CA -0.860 54.082 54.840 0.170 0.000 0.843 130 L CB 1.559 43.776 42.059 0.264 0.000 1.225 130 L HN -0.157 8.057 8.230 0.072 0.060 0.412 131 G N 1.831 110.714 108.800 0.139 0.000 2.727 131 G HA2 0.037 4.216 3.960 0.045 0.000 0.203 131 G HA3 0.037 4.054 3.960 0.095 0.000 0.203 131 G C -1.411 173.621 174.900 0.220 0.000 1.117 131 G CA 0.918 46.088 45.100 0.118 0.000 0.817 131 G HN 0.414 8.783 8.290 0.132 0.000 0.553 132 Y N -1.817 118.521 120.300 0.064 0.000 3.203 132 Y HA 0.044 4.627 4.550 0.056 0.000 0.149 132 Y C -0.396 175.531 175.900 0.044 0.000 0.937 132 Y CA 1.094 59.223 58.100 0.048 0.000 1.881 132 Y CB 0.527 39.002 38.460 0.025 0.000 1.355 132 Y HN -0.607 7.802 8.280 0.216 0.000 0.264 133 G N -0.705 108.225 108.800 0.217 0.000 2.476 133 G HA2 -0.261 3.717 3.960 0.031 0.000 0.218 133 G HA3 -0.261 3.801 3.960 0.171 0.000 0.218 133 G C 0.815 175.736 174.900 0.035 0.000 1.164 133 G CA 2.129 47.291 45.100 0.103 0.000 0.768 133 G HN 0.104 8.617 8.290 0.373 0.000 0.560 134 E N -0.033 120.225 120.200 0.097 0.000 2.158 134 E HA -0.222 4.244 4.350 0.194 0.000 0.191 134 E C 2.578 179.236 176.600 0.096 0.000 0.982 134 E CA 1.558 58.053 56.400 0.157 0.000 0.823 134 E CB -0.427 29.392 29.700 0.199 0.000 0.766 134 E HN 0.207 8.639 8.360 0.121 0.000 0.468 135 A N -0.301 122.534 122.820 0.025 0.000 2.024 135 A HA -0.174 4.101 4.320 -0.075 0.000 0.220 135 A C 1.939 179.408 177.584 -0.191 0.000 1.164 135 A CA 2.932 54.934 52.037 -0.058 0.000 0.643 135 A CB -1.037 18.002 19.000 0.065 0.000 0.806 135 A HN 0.132 8.223 8.150 0.048 0.088 0.451 136 T N -2.918 111.507 114.554 -0.215 0.000 3.085 136 T HA -0.218 3.881 4.350 -0.418 0.000 0.263 136 T C 0.345 174.917 174.700 -0.213 0.000 1.127 136 T CA 1.590 63.508 62.100 -0.304 0.000 1.103 136 T CB -0.315 68.372 68.868 -0.301 0.000 0.921 136 T HN -0.509 7.591 8.240 -0.191 0.025 0.510 137 K N -1.604 118.778 120.400 -0.030 0.000 2.356 137 K HA -0.003 4.438 4.320 0.203 0.000 0.195 137 K C -0.591 176.186 176.600 0.295 0.000 1.037 137 K CA 0.293 56.668 56.287 0.146 0.000 1.014 137 K CB 0.492 33.050 32.500 0.097 0.000 0.815 137 K HN -0.246 7.805 8.250 -0.010 0.193 0.507 138 I N 0.586 121.224 120.570 0.112 0.000 2.315 138 I HA -0.026 4.306 4.170 0.270 0.000 0.291 138 I C -1.472 174.628 176.117 -0.029 0.000 1.006 138 I CA -0.396 60.968 61.300 0.107 0.000 1.265 138 I CB 0.450 38.425 38.000 -0.041 0.000 1.387 138 I HN -0.920 7.238 8.210 -0.023 0.038 0.475 139 W N 7.497 128.766 121.300 -0.053 0.000 2.478 139 W HA 0.203 4.932 4.660 -0.088 -0.122 0.318 139 W C -1.193 175.297 176.519 -0.049 0.000 1.062 139 W CA -0.594 56.715 57.345 -0.059 0.000 1.210 139 W CB 1.355 30.797 29.460 -0.030 0.000 1.325 139 W HN 0.632 9.085 8.180 0.456 0.000 0.496 140 V N -4.418 115.559 119.914 0.106 0.000 3.158 140 V HA 0.864 5.180 4.120 0.130 -0.118 0.311 140 V C -1.683 174.525 176.094 0.191 0.000 1.181 140 V CA -3.370 58.994 62.300 0.107 0.000 1.054 140 V CB 4.179 36.007 31.823 0.008 0.000 1.085 140 V HN 1.073 9.169 8.190 0.025 0.109 0.446 141 R N -1.202 119.446 120.500 0.247 0.000 2.750 141 R HA 0.455 4.942 4.340 0.245 0.000 0.281 141 R C -1.327 175.127 176.300 0.256 0.000 0.972 141 R CA -2.040 54.203 56.100 0.239 0.000 0.912 141 R CB 4.092 34.474 30.300 0.137 0.000 1.187 141 R HN 0.426 8.719 8.270 0.226 0.112 0.464 142 R N 5.469 126.051 120.500 0.137 0.000 2.291 142 R HA -0.154 3.772 4.340 -0.690 0.000 0.333 142 R C 0.148 176.359 176.300 -0.149 0.000 1.082 142 R CA 0.255 56.230 56.100 -0.208 0.000 0.948 142 R CB -1.167 29.052 30.300 -0.135 0.000 1.009 142 R HN 0.479 8.849 8.270 0.167 0.000 0.460 143 V N 1.739 121.542 119.914 -0.186 0.000 2.690 143 V HA 0.207 4.292 4.120 -0.058 0.000 0.240 143 V C 0.466 176.497 176.094 -0.105 0.000 1.078 143 V CA 0.120 62.363 62.300 -0.094 0.000 1.102 143 V CB 0.441 32.237 31.823 -0.045 0.000 0.800 143 V HN -0.108 7.909 8.190 -0.290 0.000 0.479 144 S N 0.340 115.952 115.700 -0.147 0.000 3.634 144 S HA -0.269 4.129 4.470 -0.120 0.000 0.501 144 S C -0.094 174.467 174.600 -0.065 0.000 0.789 144 S CA 0.466 58.600 58.200 -0.110 0.000 1.378 144 S CB 0.073 63.213 63.200 -0.100 0.000 0.896 144 S HN -0.421 7.765 8.310 -0.207 0.000 0.703 145 D N 3.805 124.176 120.400 -0.050 0.000 2.178 145 D HA -0.184 4.440 4.640 -0.026 0.000 0.201 145 D C 0.733 177.013 176.300 -0.034 0.000 0.980 145 D CA 1.480 55.462 54.000 -0.031 0.000 0.842 145 D CB -0.009 40.781 40.800 -0.017 0.000 0.948 145 D HN 0.314 8.653 8.370 -0.052 0.000 0.472 146 A N -4.081 118.712 122.820 -0.044 0.000 3.153 146 A HA -0.321 3.962 4.320 -0.062 0.000 0.265 146 A C 0.531 178.090 177.584 -0.042 0.000 1.212 146 A CA 1.231 53.239 52.037 -0.048 0.000 1.018 146 A CB -1.930 17.045 19.000 -0.041 0.000 1.130 146 A HN 0.359 8.456 8.150 -0.051 0.023 0.873 147 G N -2.949 105.831 108.800 -0.033 0.000 2.453 147 G HA2 -0.195 3.750 3.960 -0.025 0.000 0.215 147 G HA3 -0.195 3.754 3.960 -0.018 0.000 0.215 147 G C -0.087 174.794 174.900 -0.032 0.000 1.147 147 G CA 0.475 45.559 45.100 -0.026 0.000 0.802 147 G HN 0.478 8.666 8.290 -0.030 0.084 0.535 148 E N 0.331 120.508 120.200 -0.040 0.000 2.790 148 E HA 0.163 4.490 4.350 -0.040 0.000 0.256 148 E C -0.861 175.682 176.600 -0.094 0.000 1.246 148 E CA -1.368 55.002 56.400 -0.051 0.000 1.041 148 E CB 0.651 30.331 29.700 -0.033 0.000 1.272 148 E HN -0.167 8.171 8.360 -0.037 0.000 0.603 149 E N -0.758 119.368 120.200 -0.124 0.000 2.349 149 E HA 0.045 4.313 4.350 -0.136 0.000 0.262 149 E C -0.351 176.015 176.600 -0.391 0.000 1.088 149 E CA -0.619 55.672 56.400 -0.182 0.000 0.899 149 E CB 0.787 30.413 29.700 -0.125 0.000 1.044 149 E HN -0.013 8.291 8.360 -0.093 0.000 0.420 150 S N 0.512 116.016 115.700 -0.327 0.000 2.655 150 S HA 0.001 4.211 4.470 -0.433 0.000 0.265 150 S C -0.259 174.039 174.600 -0.503 0.000 1.240 150 S CA -0.513 57.457 58.200 -0.383 0.000 0.986 150 S CB 0.365 63.468 63.200 -0.162 0.000 0.985 150 S HN 0.157 8.346 8.310 -0.203 0.000 0.562 151 H N -0.526 118.540 119.070 -0.007 0.000 2.928 151 H HA 0.261 4.813 4.556 -0.007 0.000 0.371 151 H C -2.117 173.214 175.328 0.004 0.000 1.186 151 H CA -2.172 53.874 56.048 -0.003 0.000 1.134 151 H CB 1.215 30.979 29.762 0.002 0.000 1.824 151 H HN -0.067 8.144 8.280 -0.115 0.000 0.554 152 P HA 0.031 4.488 4.420 0.062 0.000 0.276 152 P C -0.741 176.605 177.300 0.076 0.000 1.264 152 P CA -0.010 63.138 63.100 0.080 0.000 0.769 152 P CB 0.399 32.134 31.700 0.059 0.000 0.840 153 Q N 4.752 124.591 119.800 0.065 0.000 2.315 153 Q HA -0.159 4.223 4.340 0.071 0.000 0.289 153 Q C 0.540 176.569 176.000 0.049 0.000 1.044 153 Q CA 0.218 56.056 55.803 0.060 0.000 0.920 153 Q CB 0.529 29.297 28.738 0.050 0.000 1.214 153 Q HN 0.324 8.629 8.270 0.057 0.000 0.392 154 K N 5.736 126.160 120.400 0.040 0.000 2.206 154 K HA 0.032 4.367 4.320 0.025 0.000 0.268 154 K C -1.266 175.333 176.600 -0.002 0.000 1.111 154 K CA -0.516 55.784 56.287 0.022 0.000 0.955 154 K CB -1.491 31.020 32.500 0.017 0.000 1.406 154 K HN 0.334 8.612 8.250 0.047 0.000 0.427 155 L N 5.591 126.815 121.223 0.001 0.000 2.289 155 L HA 0.167 4.447 4.340 -0.099 0.000 0.285 155 L C -0.415 176.334 176.870 -0.201 0.000 1.049 155 L CA -0.745 54.054 54.840 -0.068 0.000 0.804 155 L CB 0.838 42.926 42.059 0.049 0.000 1.195 155 L HN -0.137 8.115 8.230 0.036 0.000 0.428 156 E N 2.524 122.462 120.200 -0.437 0.000 2.212 156 E HA 0.262 4.441 4.350 -0.284 0.000 0.268 156 E C -1.895 174.232 176.600 -0.788 0.000 0.902 156 E CA -0.985 55.141 56.400 -0.457 0.000 0.779 156 E CB 3.135 32.658 29.700 -0.294 0.000 1.172 156 E HN -0.047 8.222 8.360 -0.420 -0.162 0.409 157 H N 1.490 120.410 119.070 -0.249 0.000 3.018 157 H HA 0.356 4.873 4.556 -0.065 0.000 0.334 157 H C -1.076 174.096 175.328 -0.259 0.000 0.983 157 H CA -0.130 55.833 56.048 -0.142 0.000 1.363 157 H CB 2.569 32.354 29.762 0.037 0.000 1.668 157 H HN 0.275 8.356 8.280 -0.332 0.000 0.513 158 H N 4.755 123.878 119.070 0.090 0.000 2.380 158 H HA 0.269 4.782 4.556 -0.071 0.000 0.231 158 H C -1.256 174.106 175.328 0.057 0.000 1.415 158 H CA -1.547 54.506 56.048 0.008 0.000 1.433 158 H CB 0.199 29.970 29.762 0.014 0.000 1.544 158 H HN 0.342 8.650 8.280 0.047 0.000 0.503 159 H N 0.029 119.254 119.070 0.260 0.000 2.467 159 H HA 0.234 4.900 4.556 0.183 0.000 0.331 159 H C -0.028 175.461 175.328 0.269 0.000 1.120 159 H CA -0.489 55.689 56.048 0.216 0.000 1.270 159 H CB 1.507 31.369 29.762 0.166 0.000 1.466 159 H HN -0.322 7.732 8.280 -0.377 0.000 0.504 160 H N 1.293 120.487 119.070 0.207 0.000 4.912 160 H HA -0.455 4.126 4.556 0.041 0.000 0.078 160 H C -1.479 173.813 175.328 -0.060 0.000 0.572 160 H CA 2.567 58.645 56.048 0.050 0.000 1.083 160 H CB -0.400 29.379 29.762 0.028 0.000 0.482 160 H HN 0.581 9.060 8.280 0.332 0.000 0.736 161 H N -1.244 117.873 119.070 0.079 0.000 2.490 161 H HA 0.300 4.827 4.556 -0.048 0.000 0.354 161 H C 0.408 175.757 175.328 0.034 0.000 1.365 161 H CA 0.233 56.267 56.048 -0.023 0.000 1.413 161 H CB 1.390 31.098 29.762 -0.090 0.000 1.631 161 H HN -0.058 8.263 8.280 0.253 0.111 0.607 162 H N 0.000 119.116 119.070 0.077 0.000 2.539 162 H HA 0.000 4.556 4.556 0.000 0.000 0.296 162 H CA 0.000 56.051 56.048 0.005 0.000 1.023 162 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 162 H HN 0.000 8.121 8.280 -0.265 0.000 0.496