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 2k77_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMFGRFTERA QKVLALAQEE ALRLGHNNIG TEHILLGLVR EGEGIAAKAL DATA SEQUENCE QALGLGSEKI QKEVESLIGR GQEMSQTIHY TPRAKKVIEL SMDEARKLGH DATA SEQUENCE SYVGTEHILL GLIREGEGVA ARVLNNLGVS LNKARQQVLQ LLGSN 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 4.446 4.480 -0.057 0.000 0.227 1 M C 0.000 176.188 176.300 -0.186 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 M N 0.590 120.077 119.600 -0.188 0.000 2.575 2 M HA 0.288 4.364 4.480 -0.672 0.000 0.284 2 M C -1.347 174.856 176.300 -0.161 0.000 1.253 2 M CA 0.027 55.123 55.300 -0.340 0.000 0.861 2 M CB 1.353 33.825 32.600 -0.214 0.000 1.733 2 M HN 0.078 8.315 8.290 -0.089 0.000 0.462 3 F N 3.136 123.068 119.950 -0.031 0.000 2.668 3 F HA 0.180 4.697 4.527 -0.018 0.000 0.365 3 F C 1.224 177.018 175.800 -0.011 0.000 1.165 3 F CA -2.402 55.575 58.000 -0.038 0.000 1.344 3 F CB -2.080 36.861 39.000 -0.097 0.000 1.658 3 F HN 0.536 8.445 8.300 -0.652 0.000 0.620 4 G N 1.559 110.460 108.800 0.169 0.000 3.356 4 G HA2 -0.158 3.913 3.960 0.184 0.000 0.239 4 G HA3 -0.158 3.879 3.960 0.128 0.000 0.239 4 G C -1.287 173.751 174.900 0.231 0.000 1.252 4 G CA 0.073 45.275 45.100 0.170 0.000 1.611 4 G HN -0.042 8.248 8.290 0.137 0.082 0.580 5 R N 0.362 121.007 120.500 0.242 0.000 2.621 5 R HA 0.349 4.868 4.340 0.297 0.000 0.284 5 R C -2.201 174.235 176.300 0.226 0.000 0.998 5 R CA -0.790 55.469 56.100 0.265 0.000 0.895 5 R CB 2.944 33.378 30.300 0.223 0.000 1.195 5 R HN -0.406 7.855 8.270 0.182 0.119 0.450 6 F N 2.088 122.092 119.950 0.089 0.000 2.522 6 F HA 0.583 5.340 4.527 0.123 -0.156 0.324 6 F C 0.708 176.502 175.800 -0.009 0.000 1.077 6 F CA -1.776 56.269 58.000 0.074 0.000 0.944 6 F CB 3.516 42.553 39.000 0.061 0.000 1.175 6 F HN 0.297 8.857 8.300 0.433 0.000 0.468 7 T N 0.299 114.900 114.554 0.078 0.000 2.802 7 T HA -0.038 4.147 4.350 -0.275 0.000 0.305 7 T C 0.992 175.694 174.700 0.003 0.000 1.053 7 T CA -0.803 61.240 62.100 -0.095 0.000 1.058 7 T CB 1.420 70.219 68.868 -0.115 0.000 0.988 7 T HN 0.543 8.858 8.240 0.124 0.000 0.539 8 E N 1.971 122.143 120.200 -0.046 0.000 2.153 8 E HA -0.400 3.955 4.350 0.008 0.000 0.194 8 E C 1.798 178.407 176.600 0.015 0.000 0.988 8 E CA 3.893 60.288 56.400 -0.009 0.000 0.811 8 E CB -0.256 29.427 29.700 -0.028 0.000 0.746 8 E HN 0.635 8.929 8.360 -0.111 0.000 0.466 9 R N -2.945 117.563 120.500 0.014 0.000 2.081 9 R HA -0.231 4.124 4.340 0.025 0.000 0.235 9 R C 2.296 178.636 176.300 0.066 0.000 1.131 9 R CA 2.358 58.478 56.100 0.032 0.000 0.960 9 R CB -0.894 29.422 30.300 0.027 0.000 0.856 9 R HN 0.107 8.356 8.270 -0.009 0.016 0.436 10 A N -0.707 122.180 122.820 0.111 0.000 1.897 10 A HA -0.146 4.273 4.320 0.165 0.000 0.215 10 A C 2.333 180.014 177.584 0.161 0.000 1.181 10 A CA 2.700 54.851 52.037 0.190 0.000 0.620 10 A CB -0.763 18.432 19.000 0.325 0.000 0.821 10 A HN -0.179 7.943 8.150 0.100 0.088 0.443 11 Q N -1.574 118.301 119.800 0.126 0.000 2.135 11 Q HA -0.503 3.842 4.340 0.008 0.000 0.204 11 Q C 2.350 178.370 176.000 0.033 0.000 0.981 11 Q CA 3.381 59.215 55.803 0.052 0.000 0.856 11 Q CB -0.224 28.541 28.738 0.044 0.000 0.902 11 Q HN 0.394 8.748 8.270 0.140 0.000 0.425 12 K N -0.091 120.331 120.400 0.038 0.000 2.057 12 K HA -0.286 4.044 4.320 0.017 0.000 0.207 12 K C 2.236 178.853 176.600 0.029 0.000 1.049 12 K CA 3.358 59.661 56.287 0.026 0.000 0.931 12 K CB -0.043 32.470 32.500 0.022 0.000 0.714 12 K HN -0.398 7.879 8.250 0.045 0.000 0.440 13 V N -0.877 119.064 119.914 0.044 0.000 2.407 13 V HA -0.276 3.863 4.120 0.032 0.000 0.248 13 V C 1.600 177.718 176.094 0.040 0.000 1.055 13 V CA 3.194 65.521 62.300 0.044 0.000 1.049 13 V CB -0.834 31.026 31.823 0.061 0.000 0.662 13 V HN -0.688 7.536 8.190 0.058 0.000 0.455 14 L N -0.898 120.350 121.223 0.041 0.000 2.156 14 L HA -0.355 4.013 4.340 0.046 0.000 0.208 14 L C 2.219 179.100 176.870 0.019 0.000 1.095 14 L CA 2.530 57.392 54.840 0.036 0.000 0.770 14 L CB -1.145 40.920 42.059 0.011 0.000 0.914 14 L HN -0.235 8.024 8.230 0.049 0.000 0.439 15 A N -0.162 122.664 122.820 0.010 0.000 1.930 15 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 15 A C 1.996 179.574 177.584 -0.009 0.000 1.175 15 A CA 2.850 54.887 52.037 -0.001 0.000 0.627 15 A CB -0.364 18.636 19.000 0.001 0.000 0.815 15 A HN 0.120 8.279 8.150 0.014 0.000 0.443 16 L N -2.152 119.070 121.223 -0.001 0.000 2.141 16 L HA -0.403 3.933 4.340 -0.008 0.000 0.209 16 L C 1.758 178.622 176.870 -0.009 0.000 1.094 16 L CA 2.839 57.676 54.840 -0.003 0.000 0.763 16 L CB -0.363 41.699 42.059 0.005 0.000 0.908 16 L HN 0.189 8.423 8.230 0.007 0.000 0.437 17 A N -0.869 121.946 122.820 -0.009 0.000 1.933 17 A HA -0.311 4.124 4.320 0.018 -0.104 0.218 17 A C 2.029 179.563 177.584 -0.084 0.000 1.175 17 A CA 2.869 54.895 52.037 -0.019 0.000 0.628 17 A CB -0.715 18.273 19.000 -0.021 0.000 0.814 17 A HN 0.282 8.329 8.150 0.001 0.104 0.444 18 Q N -0.711 119.032 119.800 -0.096 0.000 2.079 18 Q HA -0.393 3.835 4.340 -0.186 0.000 0.200 18 Q C 1.892 177.838 176.000 -0.090 0.000 0.974 18 Q CA 3.430 59.160 55.803 -0.121 0.000 0.840 18 Q CB -0.127 28.559 28.738 -0.086 0.000 0.898 18 Q HN -0.417 7.725 8.270 -0.063 0.090 0.430 19 E N -0.061 120.108 120.200 -0.053 0.000 2.110 19 E HA -0.365 3.962 4.350 -0.038 0.000 0.193 19 E C 2.525 179.106 176.600 -0.031 0.000 0.988 19 E CA 3.264 59.642 56.400 -0.036 0.000 0.804 19 E CB -0.151 29.536 29.700 -0.022 0.000 0.745 19 E HN -0.502 7.833 8.360 -0.042 0.000 0.458 20 E N -1.385 118.803 120.200 -0.021 0.000 2.072 20 E HA -0.247 4.104 4.350 0.002 0.000 0.190 20 E C 2.274 178.877 176.600 0.005 0.000 0.982 20 E CA 2.518 58.921 56.400 0.006 0.000 0.803 20 E CB -0.424 29.297 29.700 0.034 0.000 0.755 20 E HN 0.160 8.507 8.360 -0.021 0.000 0.453 21 A N 0.988 123.754 122.820 -0.089 0.000 1.883 21 A HA -0.194 3.915 4.320 -0.352 0.000 0.217 21 A C 2.420 179.943 177.584 -0.101 0.000 1.186 21 A CA 3.152 55.019 52.037 -0.283 0.000 0.624 21 A CB -0.464 18.207 19.000 -0.548 0.000 0.822 21 A HN 0.056 8.142 8.150 -0.107 0.000 0.444 22 L N -2.831 118.347 121.223 -0.076 0.000 2.201 22 L HA -0.259 4.068 4.340 -0.023 0.000 0.212 22 L C 2.601 179.468 176.870 -0.004 0.000 1.105 22 L CA 2.067 56.886 54.840 -0.034 0.000 0.775 22 L CB -0.416 41.617 42.059 -0.043 0.000 0.913 22 L HN -0.077 8.095 8.230 -0.096 0.000 0.440 23 R N -0.341 120.157 120.500 -0.004 0.000 2.073 23 R HA -0.329 4.016 4.340 0.007 0.000 0.234 23 R C 1.721 178.039 176.300 0.030 0.000 1.134 23 R CA 2.997 59.102 56.100 0.009 0.000 0.952 23 R CB 0.032 30.333 30.300 0.003 0.000 0.850 23 R HN -0.274 7.906 8.270 -0.016 0.080 0.433 24 L N -4.811 116.438 121.223 0.043 0.000 2.376 24 L HA -0.079 4.306 4.340 0.074 0.000 0.219 24 L C -0.341 176.650 176.870 0.201 0.000 1.133 24 L CA 0.668 55.565 54.840 0.095 0.000 0.816 24 L CB 0.370 42.439 42.059 0.016 0.000 0.933 24 L HN -0.113 8.130 8.230 0.023 0.000 0.449 25 G N -3.182 105.708 108.800 0.150 0.000 2.248 25 G HA2 -0.459 3.692 3.960 0.062 0.000 0.263 25 G HA3 -0.459 3.556 3.960 0.090 0.000 0.263 25 G C -1.422 173.578 174.900 0.166 0.000 1.082 25 G CA 0.178 45.350 45.100 0.121 0.000 0.863 25 G HN -0.472 7.700 8.290 0.091 0.173 0.495 26 H N -1.326 117.722 119.070 -0.037 0.000 2.495 26 H HA 0.210 4.746 4.556 -0.033 0.000 0.348 26 H C -1.528 173.725 175.328 -0.125 0.000 1.113 26 H CA -1.467 54.541 56.048 -0.066 0.000 1.195 26 H CB 2.965 32.682 29.762 -0.075 0.000 1.521 26 H HN 0.155 8.449 8.280 0.197 0.104 0.509 27 N N 1.570 120.269 118.700 -0.002 0.000 2.346 27 N HA 0.007 4.695 4.740 -0.087 0.000 0.225 27 N C -1.843 173.623 175.510 -0.073 0.000 1.144 27 N CA 0.889 53.905 53.050 -0.057 0.000 0.837 27 N CB 0.205 38.665 38.487 -0.045 0.000 1.069 27 N HN 0.502 8.877 8.380 -0.010 0.000 0.487 28 N N -3.858 114.779 118.700 -0.105 0.000 2.331 28 N HA 0.450 5.300 4.740 -0.110 -0.175 0.280 28 N C -2.106 173.187 175.510 -0.362 0.000 1.155 28 N CA -1.106 51.867 53.050 -0.129 0.000 0.822 28 N CB 3.884 42.378 38.487 0.013 0.000 1.619 28 N HN -0.633 7.584 8.380 -0.110 0.097 0.476 29 I N -0.086 120.259 120.570 -0.375 0.000 2.312 29 I HA 0.157 4.047 4.170 -0.467 0.000 0.290 29 I C -0.781 175.275 176.117 -0.101 0.000 1.008 29 I CA -0.585 60.473 61.300 -0.404 0.000 1.226 29 I CB 1.040 38.580 38.000 -0.767 0.000 1.371 29 I HN 0.887 8.904 8.210 -0.322 0.000 0.468 30 G N 4.947 113.899 108.800 0.253 0.000 2.557 30 G HA2 0.499 4.527 3.960 0.115 0.000 0.302 30 G HA3 0.499 4.672 3.960 0.195 -0.096 0.302 30 G C 0.644 175.600 174.900 0.093 0.000 1.311 30 G CA -1.369 43.835 45.100 0.172 0.000 1.030 30 G HN 0.448 9.236 8.290 0.830 0.000 0.509 31 T N -1.270 113.320 114.554 0.059 0.000 2.699 31 T HA -0.419 3.969 4.350 0.064 0.000 0.268 31 T C 1.706 176.399 174.700 -0.012 0.000 1.036 31 T CA 4.607 66.730 62.100 0.038 0.000 1.147 31 T CB -0.746 68.142 68.868 0.034 0.000 0.862 31 T HN 0.395 8.671 8.240 0.060 0.000 0.446 32 E N 0.274 120.424 120.200 -0.083 0.000 2.086 32 E HA -0.365 3.898 4.350 -0.145 0.000 0.200 32 E C 2.249 178.695 176.600 -0.258 0.000 1.012 32 E CA 3.399 59.674 56.400 -0.207 0.000 0.812 32 E CB -1.552 27.940 29.700 -0.347 0.000 0.743 32 E HN 0.799 9.118 8.360 -0.064 0.003 0.453 33 H N -0.896 118.123 119.070 -0.085 0.000 2.428 33 H HA -0.115 4.374 4.556 -0.111 0.000 0.296 33 H C 2.705 177.989 175.328 -0.073 0.000 1.062 33 H CA 3.663 59.647 56.048 -0.106 0.000 1.350 33 H CB 0.015 29.686 29.762 -0.151 0.000 1.403 33 H HN -0.956 7.132 8.280 -0.157 0.098 0.533 34 I N 0.798 121.401 120.570 0.054 0.000 2.252 34 I HA -0.438 3.762 4.170 0.051 0.000 0.245 34 I C 1.654 177.791 176.117 0.033 0.000 1.102 34 I CA 4.031 65.362 61.300 0.051 0.000 1.385 34 I CB -0.092 37.958 38.000 0.083 0.000 1.064 34 I HN -0.199 8.043 8.210 0.054 0.000 0.414 35 L N 0.097 121.325 121.223 0.008 0.000 2.046 35 L HA -0.266 4.080 4.340 0.011 0.000 0.208 35 L C 1.596 178.457 176.870 -0.015 0.000 1.077 35 L CA 3.348 58.185 54.840 -0.005 0.000 0.747 35 L CB -0.378 41.668 42.059 -0.021 0.000 0.896 35 L HN 0.011 8.239 8.230 -0.003 0.000 0.432 36 L N -1.176 120.027 121.223 -0.034 0.000 2.093 36 L HA -0.230 4.090 4.340 -0.033 0.000 0.208 36 L C 1.753 178.619 176.870 -0.007 0.000 1.085 36 L CA 2.573 57.394 54.840 -0.032 0.000 0.755 36 L CB -0.566 41.454 42.059 -0.064 0.000 0.904 36 L HN 0.291 8.487 8.230 -0.055 0.000 0.435 37 G N -1.617 107.188 108.800 0.009 0.000 2.422 37 G HA2 -0.356 3.610 3.960 0.010 0.000 0.218 37 G HA3 -0.356 3.770 3.960 0.022 -0.153 0.218 37 G C 1.165 176.075 174.900 0.018 0.000 1.146 37 G CA 1.985 47.094 45.100 0.015 0.000 0.769 37 G HN 0.133 8.322 8.290 0.013 0.109 0.547 38 L N 2.020 123.256 121.223 0.021 0.000 1.970 38 L HA -0.439 3.918 4.340 0.028 0.000 0.212 38 L C 1.920 178.796 176.870 0.010 0.000 1.071 38 L CA 3.202 58.054 54.840 0.021 0.000 0.751 38 L CB 0.016 42.088 42.059 0.022 0.000 0.889 38 L HN -0.156 8.087 8.230 0.022 0.000 0.432 39 V N -5.076 114.839 119.914 0.002 0.000 2.626 39 V HA -0.399 3.720 4.120 -0.001 0.000 0.252 39 V C 2.180 178.273 176.094 -0.001 0.000 1.067 39 V CA 3.092 65.391 62.300 -0.002 0.000 1.081 39 V CB -1.360 30.458 31.823 -0.008 0.000 0.686 39 V HN -0.486 7.703 8.190 -0.000 0.000 0.468 40 R N -2.632 117.867 120.500 -0.000 0.000 2.189 40 R HA -0.228 4.111 4.340 -0.002 0.000 0.223 40 R C 1.106 177.408 176.300 0.003 0.000 1.092 40 R CA 1.968 58.068 56.100 0.000 0.000 0.989 40 R CB -0.739 29.561 30.300 -0.000 0.000 0.876 40 R HN -0.334 7.936 8.270 -0.000 0.000 0.457 41 E N -2.424 117.780 120.200 0.007 0.000 2.033 41 E HA -0.087 4.268 4.350 0.008 0.000 0.189 41 E C 1.172 177.776 176.600 0.006 0.000 0.979 41 E CA 0.980 57.385 56.400 0.009 0.000 0.802 41 E CB 1.204 30.913 29.700 0.016 0.000 0.763 41 E HN -0.677 7.546 8.360 0.009 0.142 0.449 42 G N -1.108 107.695 108.800 0.005 0.000 2.284 42 G HA2 -0.340 3.621 3.960 0.001 0.000 0.261 42 G HA3 -0.340 3.621 3.960 0.001 0.000 0.261 42 G C -0.119 174.782 174.900 0.002 0.000 0.997 42 G CA 1.254 46.355 45.100 0.002 0.000 0.621 42 G HN 0.094 8.388 8.290 0.007 0.000 0.534 43 E N 1.863 122.065 120.200 0.004 0.000 2.372 43 E HA 0.154 4.505 4.350 0.002 0.000 0.201 43 E C 0.689 177.292 176.600 0.005 0.000 0.938 43 E CA -0.316 56.086 56.400 0.004 0.000 0.944 43 E CB 1.925 31.627 29.700 0.004 0.000 0.937 43 E HN -0.277 8.261 8.360 0.006 -0.174 0.495 44 G N 0.643 109.448 108.800 0.009 0.000 2.474 44 G HA2 -0.153 3.814 3.960 0.012 0.000 0.233 44 G HA3 -0.153 3.817 3.960 0.017 0.000 0.233 44 G C 0.717 175.618 174.900 0.002 0.000 1.278 44 G CA 0.178 45.284 45.100 0.010 0.000 0.861 44 G HN 0.004 8.663 8.290 0.011 -0.362 0.567 45 I N 3.655 124.222 120.570 -0.005 0.000 2.194 45 I HA -0.482 3.679 4.170 -0.014 0.000 0.246 45 I C 2.009 178.109 176.117 -0.028 0.000 1.093 45 I CA 2.020 63.308 61.300 -0.020 0.000 1.355 45 I CB -1.346 36.633 38.000 -0.035 0.000 1.046 45 I HN 0.022 8.233 8.210 0.001 0.000 0.413 46 A N -0.329 122.475 122.820 -0.028 0.000 1.877 46 A HA -0.420 3.878 4.320 -0.038 0.000 0.216 46 A C 1.349 178.926 177.584 -0.012 0.000 1.186 46 A CA 3.357 55.379 52.037 -0.025 0.000 0.620 46 A CB -1.024 17.967 19.000 -0.015 0.000 0.822 46 A HN -0.442 7.694 8.150 -0.022 0.000 0.443 47 A N -1.204 121.613 122.820 -0.004 0.000 1.933 47 A HA -0.364 3.954 4.320 -0.003 0.000 0.218 47 A C 1.723 179.303 177.584 -0.006 0.000 1.175 47 A CA 2.980 55.016 52.037 -0.002 0.000 0.628 47 A CB -1.077 17.924 19.000 0.002 0.000 0.814 47 A HN -0.408 7.742 8.150 -0.000 0.000 0.444 48 K N -1.085 119.311 120.400 -0.007 0.000 2.097 48 K HA -0.326 3.991 4.320 -0.006 0.000 0.206 48 K C 1.972 178.566 176.600 -0.010 0.000 1.049 48 K CA 3.242 59.525 56.287 -0.007 0.000 0.933 48 K CB 0.030 32.526 32.500 -0.007 0.000 0.717 48 K HN 0.152 8.398 8.250 -0.006 0.000 0.442 49 A N -0.520 122.291 122.820 -0.015 0.000 1.898 49 A HA -0.245 4.066 4.320 -0.016 0.000 0.216 49 A C 2.073 179.648 177.584 -0.014 0.000 1.181 49 A CA 3.062 55.088 52.037 -0.017 0.000 0.620 49 A CB -0.609 18.376 19.000 -0.026 0.000 0.819 49 A HN 0.020 8.083 8.150 -0.017 0.076 0.442 50 L N -2.066 119.150 121.223 -0.012 0.000 2.017 50 L HA -0.514 3.820 4.340 -0.010 0.000 0.208 50 L C 2.651 179.516 176.870 -0.008 0.000 1.073 50 L CA 3.028 57.862 54.840 -0.010 0.000 0.745 50 L CB -0.388 41.666 42.059 -0.008 0.000 0.894 50 L HN 0.104 8.327 8.230 -0.012 0.000 0.432 51 Q N -1.542 118.253 119.800 -0.008 0.000 2.167 51 Q HA -0.211 4.327 4.340 -0.007 -0.202 0.202 51 Q C 3.056 179.052 176.000 -0.007 0.000 0.970 51 Q CA 2.590 58.389 55.803 -0.007 0.000 0.855 51 Q CB -0.511 28.223 28.738 -0.006 0.000 0.911 51 Q HN 0.002 8.267 8.270 -0.008 0.000 0.438 52 A N 0.437 123.253 122.820 -0.007 0.000 1.972 52 A HA -0.122 4.195 4.320 -0.006 0.000 0.219 52 A C 1.271 178.850 177.584 -0.007 0.000 1.169 52 A CA 2.428 54.461 52.037 -0.007 0.000 0.635 52 A CB -0.590 18.404 19.000 -0.008 0.000 0.810 52 A HN -0.161 7.984 8.150 -0.008 0.000 0.446 53 L N -4.012 117.207 121.223 -0.008 0.000 2.650 53 L HA -0.174 4.162 4.340 -0.007 0.000 0.235 53 L C -0.006 176.860 176.870 -0.006 0.000 1.149 53 L CA -0.212 54.624 54.840 -0.007 0.000 0.887 53 L CB -0.605 41.450 42.059 -0.008 0.000 1.021 53 L HN -0.583 7.642 8.230 -0.009 0.000 0.441 54 G N -3.496 105.300 108.800 -0.006 0.000 2.157 54 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.248 54 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.248 54 G C -0.529 174.367 174.900 -0.006 0.000 0.979 54 G CA 0.056 45.152 45.100 -0.005 0.000 0.650 54 G HN -0.389 7.692 8.290 -0.006 0.205 0.529 55 L N -0.750 120.469 121.223 -0.007 0.000 2.505 55 L HA 0.235 4.571 4.340 -0.008 0.000 0.226 55 L C -0.184 176.682 176.870 -0.007 0.000 1.211 55 L CA -0.431 54.404 54.840 -0.008 0.000 0.828 55 L CB 0.497 42.551 42.059 -0.009 0.000 1.331 55 L HN -0.346 7.829 8.230 -0.007 0.051 0.513 56 G N -4.310 104.486 108.800 -0.008 0.000 2.632 56 G HA2 0.206 4.251 3.960 -0.007 0.000 0.292 56 G HA3 0.206 4.162 3.960 -0.007 0.000 0.292 56 G C -0.215 174.679 174.900 -0.009 0.000 1.465 56 G CA -0.031 45.065 45.100 -0.008 0.000 0.824 56 G HN -0.094 8.190 8.290 -0.009 0.000 0.509 57 S N 1.603 117.298 115.700 -0.008 0.000 2.370 57 S HA -0.478 3.985 4.470 -0.011 0.000 0.226 57 S C 1.739 176.332 174.600 -0.012 0.000 1.033 57 S CA 4.261 62.455 58.200 -0.010 0.000 1.011 57 S CB -0.035 63.161 63.200 -0.008 0.000 0.852 57 S HN 0.521 8.827 8.310 -0.007 0.000 0.457 58 E N 0.269 120.463 120.200 -0.010 0.000 2.150 58 E HA -0.229 4.114 4.350 -0.012 0.000 0.193 58 E C 1.960 178.552 176.600 -0.013 0.000 0.985 58 E CA 2.686 59.079 56.400 -0.011 0.000 0.814 58 E CB -0.681 29.014 29.700 -0.008 0.000 0.752 58 E HN 0.653 9.008 8.360 -0.009 0.000 0.466 59 K N -0.230 120.163 120.400 -0.012 0.000 2.025 59 K HA -0.236 4.077 4.320 -0.012 0.000 0.207 59 K C 2.570 179.159 176.600 -0.017 0.000 1.049 59 K CA 2.949 59.228 56.287 -0.013 0.000 0.933 59 K CB -0.020 32.474 32.500 -0.011 0.000 0.714 59 K HN -0.805 7.320 8.250 -0.011 0.118 0.438 60 I N -0.098 120.461 120.570 -0.019 0.000 2.252 60 I HA -0.547 3.607 4.170 -0.026 0.000 0.245 60 I C 1.422 177.519 176.117 -0.034 0.000 1.102 60 I CA 4.588 65.873 61.300 -0.025 0.000 1.385 60 I CB 0.059 38.045 38.000 -0.023 0.000 1.064 60 I HN -0.221 7.979 8.210 -0.016 0.000 0.414 61 Q N 0.489 120.271 119.800 -0.031 0.000 2.050 61 Q HA -0.512 3.799 4.340 -0.049 0.000 0.202 61 Q C 2.109 178.087 176.000 -0.036 0.000 0.980 61 Q CA 3.942 59.723 55.803 -0.037 0.000 0.840 61 Q CB -0.137 28.585 28.738 -0.027 0.000 0.898 61 Q HN 0.294 8.549 8.270 -0.024 0.000 0.424 62 K N -1.058 119.326 120.400 -0.026 0.000 2.097 62 K HA -0.341 3.967 4.320 -0.020 0.000 0.205 62 K C 2.622 179.208 176.600 -0.024 0.000 1.050 62 K CA 3.884 60.158 56.287 -0.021 0.000 0.938 62 K CB -0.145 32.347 32.500 -0.015 0.000 0.718 62 K HN -0.081 8.156 8.250 -0.022 0.000 0.442 63 E N -0.627 119.557 120.200 -0.027 0.000 2.107 63 E HA -0.228 4.109 4.350 -0.022 0.000 0.191 63 E C 2.637 179.212 176.600 -0.041 0.000 0.982 63 E CA 2.479 58.862 56.400 -0.028 0.000 0.809 63 E CB -0.278 29.407 29.700 -0.025 0.000 0.756 63 E HN -0.560 7.785 8.360 -0.026 0.000 0.459 64 V N 0.553 120.432 119.914 -0.059 0.000 2.237 64 V HA -0.466 3.597 4.120 -0.095 0.000 0.245 64 V C 2.078 178.119 176.094 -0.089 0.000 1.046 64 V CA 4.591 66.834 62.300 -0.094 0.000 1.007 64 V CB -0.533 31.211 31.823 -0.131 0.000 0.638 64 V HN 0.313 8.470 8.190 -0.055 0.000 0.445 65 E N -0.916 119.242 120.200 -0.070 0.000 2.204 65 E HA -0.293 4.022 4.350 -0.059 0.000 0.194 65 E C 2.955 179.544 176.600 -0.017 0.000 0.989 65 E CA 2.979 59.352 56.400 -0.045 0.000 0.824 65 E CB -0.316 29.365 29.700 -0.031 0.000 0.756 65 E HN 0.156 8.477 8.360 -0.065 0.000 0.477 66 S N -0.104 115.585 115.700 -0.018 0.000 2.447 66 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 66 S C 0.780 175.378 174.600 -0.004 0.000 1.006 66 S CA 3.264 61.459 58.200 -0.007 0.000 0.957 66 S CB -0.118 63.077 63.200 -0.009 0.000 0.773 66 S HN -0.212 8.083 8.310 -0.025 0.000 0.507 67 L N -1.486 119.730 121.223 -0.013 0.000 2.253 67 L HA -0.046 4.293 4.340 -0.001 0.000 0.205 67 L C 0.910 177.785 176.870 0.008 0.000 1.078 67 L CA 1.819 56.654 54.840 -0.008 0.000 0.805 67 L CB 1.017 43.064 42.059 -0.021 0.000 0.963 67 L HN -0.604 7.462 8.230 -0.027 0.148 0.459 68 I N -9.402 111.173 120.570 0.009 0.000 4.035 68 I HA 0.186 4.407 4.170 0.085 0.000 0.321 68 I C 0.609 176.821 176.117 0.157 0.000 1.289 68 I CA -0.520 60.823 61.300 0.073 0.000 1.236 68 I CB 1.971 39.985 38.000 0.023 0.000 1.076 68 I HN -0.396 7.800 8.210 -0.023 0.000 0.418 69 G N 1.674 110.537 108.800 0.104 0.000 2.697 69 G HA2 -0.400 3.670 3.960 0.073 0.000 0.240 69 G HA3 -0.400 3.619 3.960 0.099 0.000 0.240 69 G C -1.912 173.126 174.900 0.231 0.000 1.346 69 G CA -0.013 45.160 45.100 0.120 0.000 0.887 69 G HN -0.356 7.964 8.290 0.050 0.000 0.569 70 R N -0.226 120.371 120.500 0.161 0.000 2.888 70 R HA 0.588 5.243 4.340 0.300 -0.135 0.264 70 R C 0.260 176.603 176.300 0.072 0.000 1.045 70 R CA -1.287 54.912 56.100 0.166 0.000 0.962 70 R CB 2.119 32.478 30.300 0.098 0.000 1.210 70 R HN 0.093 8.420 8.270 0.096 0.000 0.479 71 G N 1.380 110.213 108.800 0.056 0.000 2.401 71 G HA2 -0.316 3.653 3.960 0.015 0.000 0.283 71 G HA3 -0.316 3.648 3.960 0.007 0.000 0.283 71 G C -0.361 174.511 174.900 -0.047 0.000 1.117 71 G CA 0.396 45.499 45.100 0.005 0.000 1.051 71 G HN 0.159 8.517 8.290 0.113 0.000 0.510 72 Q N -2.745 116.995 119.800 -0.100 0.000 2.155 72 Q HA -0.010 4.278 4.340 -0.087 0.000 0.273 72 Q C -1.111 174.838 176.000 -0.085 0.000 0.857 72 Q CA -1.225 54.501 55.803 -0.128 0.000 1.116 72 Q CB 0.821 29.417 28.738 -0.237 0.000 1.209 72 Q HN -0.225 7.993 8.270 -0.087 0.000 0.460 73 E N 0.420 120.594 120.200 -0.043 0.000 2.354 73 E HA -0.104 4.372 4.350 -0.025 -0.140 0.269 73 E C -0.885 175.701 176.600 -0.023 0.000 1.036 73 E CA -0.111 56.275 56.400 -0.024 0.000 0.876 73 E CB 0.606 30.302 29.700 -0.006 0.000 1.009 73 E HN -0.625 7.647 8.360 -0.032 0.069 0.416 74 M N 5.723 125.310 119.600 -0.022 0.000 2.313 74 M HA 0.118 4.589 4.480 -0.015 0.000 0.400 74 M C -1.121 175.169 176.300 -0.017 0.000 0.989 74 M CA -0.056 55.234 55.300 -0.017 0.000 0.977 74 M CB 1.386 33.977 32.600 -0.015 0.000 1.808 74 M HN 0.253 8.816 8.290 -0.024 -0.288 0.613 75 S N -0.377 115.310 115.700 -0.022 0.000 3.581 75 S HA -0.378 4.135 4.470 -0.030 -0.061 0.354 75 S C -0.174 174.406 174.600 -0.033 0.000 1.059 75 S CA 1.285 59.470 58.200 -0.026 0.000 1.060 75 S CB -1.215 61.974 63.200 -0.019 0.000 0.908 75 S HN 0.277 8.898 8.310 -0.022 -0.325 0.475 76 Q N -0.406 119.368 119.800 -0.043 0.000 2.319 76 Q HA 0.014 4.334 4.340 -0.033 0.000 0.202 76 Q C -0.350 175.582 176.000 -0.113 0.000 0.896 76 Q CA 0.285 56.057 55.803 -0.051 0.000 0.942 76 Q CB 0.907 29.631 28.738 -0.023 0.000 1.083 76 Q HN -0.123 8.108 8.270 -0.043 0.014 0.510 77 T N -1.369 113.112 114.554 -0.123 0.000 0.541 77 T HA -0.364 3.908 4.350 -0.129 0.000 0.774 77 T C -1.246 173.283 174.700 -0.285 0.000 0.992 77 T CA 1.392 63.389 62.100 -0.171 0.000 4.077 77 T CB 0.055 68.832 68.868 -0.151 0.000 2.303 77 T HN -0.341 7.787 8.240 -0.089 0.059 0.398 78 I N 2.052 122.470 120.570 -0.253 0.000 2.638 78 I HA -0.197 4.034 4.170 -0.231 -0.199 0.286 78 I C 0.114 176.044 176.117 -0.313 0.000 1.088 78 I CA -0.030 61.120 61.300 -0.249 0.000 1.397 78 I CB 1.143 39.030 38.000 -0.189 0.000 1.414 78 I HN 0.062 8.162 8.210 -0.183 0.000 0.566 79 H N 5.876 124.932 119.070 -0.023 0.000 2.821 79 H HA 0.209 4.854 4.556 0.149 0.000 0.373 79 H C -1.460 173.885 175.328 0.028 0.000 1.165 79 H CA -1.847 54.237 56.048 0.061 0.000 1.154 79 H CB 3.686 33.476 29.762 0.047 0.000 1.765 79 H HN -0.048 8.189 8.280 -0.071 0.000 0.549 80 Y N 1.290 121.666 120.300 0.128 0.000 2.308 80 Y HA 0.336 5.092 4.550 0.059 -0.171 0.329 80 Y C 1.323 177.263 175.900 0.066 0.000 1.111 80 Y CA -0.543 57.599 58.100 0.070 0.000 1.179 80 Y CB 1.236 39.722 38.460 0.043 0.000 1.201 80 Y HN 0.328 8.932 8.280 0.540 0.000 0.483 81 T N 2.803 117.448 114.554 0.152 0.000 2.802 81 T HA 0.146 4.556 4.350 0.100 0.000 0.305 81 T C -0.161 174.614 174.700 0.125 0.000 1.053 81 T CA -1.689 60.482 62.100 0.119 0.000 1.058 81 T CB 0.046 68.973 68.868 0.099 0.000 0.988 81 T HN 0.539 8.835 8.240 0.093 0.000 0.539 82 P HA -0.207 4.256 4.420 0.071 0.000 0.216 82 P C 1.603 178.951 177.300 0.080 0.000 1.150 82 P CA 2.928 66.072 63.100 0.072 0.000 0.837 82 P CB 0.019 31.749 31.700 0.049 0.000 0.786 83 R N -3.825 116.724 120.500 0.082 0.000 2.093 83 R HA -0.236 4.147 4.340 0.072 0.000 0.224 83 R C 2.188 178.554 176.300 0.110 0.000 1.101 83 R CA 3.052 59.200 56.100 0.081 0.000 0.979 83 R CB -0.377 29.963 30.300 0.066 0.000 0.877 83 R HN 0.152 8.454 8.270 0.079 0.016 0.441 84 A N 0.201 123.107 122.820 0.144 0.000 1.898 84 A HA -0.209 4.219 4.320 0.180 0.000 0.216 84 A C 1.597 179.335 177.584 0.256 0.000 1.181 84 A CA 3.152 55.318 52.037 0.214 0.000 0.620 84 A CB -0.885 18.252 19.000 0.228 0.000 0.819 84 A HN -0.022 8.131 8.150 0.135 0.079 0.442 85 K N -1.538 118.990 120.400 0.213 0.000 2.063 85 K HA -0.363 3.996 4.320 0.065 0.000 0.208 85 K C 1.933 178.587 176.600 0.090 0.000 1.048 85 K CA 3.427 59.782 56.287 0.114 0.000 0.928 85 K CB -0.166 32.386 32.500 0.086 0.000 0.713 85 K HN 0.176 8.552 8.250 0.211 0.000 0.442 86 K N -0.418 120.036 120.400 0.091 0.000 2.063 86 K HA -0.291 4.068 4.320 0.065 0.000 0.208 86 K C 2.221 178.876 176.600 0.093 0.000 1.048 86 K CA 3.218 59.551 56.287 0.077 0.000 0.928 86 K CB -0.097 32.443 32.500 0.065 0.000 0.713 86 K HN -0.279 8.028 8.250 0.094 0.000 0.442 87 V N -0.111 119.872 119.914 0.115 0.000 2.407 87 V HA -0.341 3.846 4.120 0.112 0.000 0.248 87 V C 2.302 178.499 176.094 0.171 0.000 1.055 87 V CA 4.082 66.461 62.300 0.132 0.000 1.049 87 V CB -0.631 31.275 31.823 0.137 0.000 0.662 87 V HN 0.209 8.299 8.190 0.119 0.171 0.455 88 I N 0.690 121.368 120.570 0.181 0.000 2.286 88 I HA -0.323 4.076 4.170 0.382 0.000 0.248 88 I C 2.908 179.155 176.117 0.216 0.000 1.115 88 I CA 2.491 63.933 61.300 0.236 0.000 1.392 88 I CB -1.284 36.767 38.000 0.086 0.000 1.065 88 I HN 0.163 8.470 8.210 0.161 0.000 0.418 89 E N -0.020 120.257 120.200 0.128 0.000 2.072 89 E HA -0.267 4.139 4.350 0.094 0.000 0.190 89 E C 2.888 179.536 176.600 0.079 0.000 0.982 89 E CA 3.161 59.615 56.400 0.091 0.000 0.803 89 E CB 0.080 29.816 29.700 0.060 0.000 0.755 89 E HN -0.461 7.963 8.360 0.107 0.000 0.453 90 L N -1.176 120.097 121.223 0.084 0.000 2.109 90 L HA -0.287 4.085 4.340 0.053 0.000 0.207 90 L C 2.204 179.118 176.870 0.075 0.000 1.086 90 L CA 3.097 57.978 54.840 0.069 0.000 0.760 90 L CB -0.161 41.938 42.059 0.068 0.000 0.910 90 L HN 0.487 8.665 8.230 0.093 0.108 0.437 91 S N 0.269 116.032 115.700 0.104 0.000 2.399 91 S HA -0.281 4.351 4.470 0.105 -0.099 0.231 91 S C 2.031 176.639 174.600 0.013 0.000 1.022 91 S CA 3.375 61.634 58.200 0.099 0.000 0.983 91 S CB -0.221 63.080 63.200 0.167 0.000 0.803 91 S HN 0.434 8.716 8.310 0.133 0.108 0.480 92 M N 3.172 122.775 119.600 0.004 0.000 2.200 92 M HA -0.316 4.079 4.480 -0.142 0.000 0.265 92 M C 1.379 177.676 176.300 -0.004 0.000 1.066 92 M CA 4.045 59.320 55.300 -0.042 0.000 1.127 92 M CB -0.032 32.577 32.600 0.016 0.000 1.379 92 M HN -0.762 7.573 8.290 0.075 0.000 0.420 93 D N 0.062 120.472 120.400 0.017 0.000 2.117 93 D HA -0.341 4.309 4.640 0.016 0.000 0.198 93 D C 1.948 178.260 176.300 0.019 0.000 0.982 93 D CA 3.882 57.893 54.000 0.019 0.000 0.828 93 D CB 0.087 40.901 40.800 0.023 0.000 0.967 93 D HN 0.034 8.423 8.370 0.032 0.000 0.464 94 E N -0.908 119.309 120.200 0.027 0.000 2.077 94 E HA -0.328 4.052 4.350 0.050 0.000 0.193 94 E C 2.337 178.937 176.600 0.001 0.000 0.989 94 E CA 2.816 59.247 56.400 0.053 0.000 0.800 94 E CB -0.293 29.471 29.700 0.107 0.000 0.746 94 E HN 0.086 8.468 8.360 0.036 0.000 0.452 95 A N 0.079 122.786 122.820 -0.187 0.000 1.902 95 A HA -0.222 3.417 4.320 -1.135 0.000 0.217 95 A C 1.838 179.304 177.584 -0.196 0.000 1.181 95 A CA 2.912 54.607 52.037 -0.571 0.000 0.623 95 A CB -0.469 18.142 19.000 -0.647 0.000 0.818 95 A HN 0.178 8.252 8.150 -0.128 0.000 0.443 96 R N -1.421 119.095 120.500 0.027 0.000 2.081 96 R HA -0.293 4.272 4.340 0.375 0.000 0.235 96 R C 3.122 179.479 176.300 0.095 0.000 1.131 96 R CA 2.993 59.207 56.100 0.189 0.000 0.960 96 R CB -0.090 30.306 30.300 0.160 0.000 0.856 96 R HN -0.040 8.240 8.270 0.017 0.000 0.436 97 K N -0.069 120.357 120.400 0.045 0.000 2.147 97 K HA -0.226 4.118 4.320 0.040 0.000 0.205 97 K C 1.730 178.356 176.600 0.044 0.000 1.049 97 K CA 2.801 59.111 56.287 0.039 0.000 0.936 97 K CB -0.126 32.393 32.500 0.032 0.000 0.722 97 K HN 0.056 8.325 8.250 0.031 0.000 0.446 98 L N -4.511 116.736 121.223 0.041 0.000 2.554 98 L HA -0.068 4.317 4.340 0.076 0.000 0.226 98 L C 0.140 177.085 176.870 0.125 0.000 1.137 98 L CA 0.031 54.919 54.840 0.079 0.000 0.863 98 L CB -0.081 42.024 42.059 0.077 0.000 0.985 98 L HN -0.456 7.781 8.230 0.011 0.000 0.451 99 G N -2.941 105.899 108.800 0.065 0.000 2.153 99 G HA2 -0.422 3.570 3.960 0.055 0.000 0.252 99 G HA3 -0.422 3.542 3.960 0.007 0.000 0.252 99 G C -0.216 174.586 174.900 -0.163 0.000 0.994 99 G CA 0.342 45.448 45.100 0.009 0.000 0.698 99 G HN -0.601 7.527 8.290 0.058 0.197 0.521 100 H N 1.680 120.507 119.070 -0.405 0.000 2.646 100 H HA 0.035 4.220 4.556 -0.618 0.000 0.325 100 H C -0.318 174.317 175.328 -1.156 0.000 1.075 100 H CA -0.330 55.322 56.048 -0.661 0.000 1.421 100 H CB 1.162 30.595 29.762 -0.549 0.000 1.461 100 H HN -0.113 8.112 8.280 -0.028 0.038 0.525 101 S N 1.254 116.137 115.700 -1.361 0.000 2.701 101 S HA 0.000 2.454 4.470 -3.360 0.000 0.220 101 S C -1.432 172.586 174.600 -0.968 0.000 0.954 101 S CA 0.677 57.861 58.200 -1.694 0.000 0.936 101 S CB -0.254 62.355 63.200 -0.986 0.000 0.777 101 S HN 0.447 8.015 8.310 -1.237 0.000 0.518 102 Y N -5.262 114.775 120.300 -0.438 0.000 2.677 102 Y HA 0.559 5.100 4.550 -0.193 -0.106 0.334 102 Y C -2.104 173.610 175.900 -0.310 0.000 1.196 102 Y CA -2.502 55.450 58.100 -0.248 0.000 1.059 102 Y CB 1.948 40.334 38.460 -0.124 0.000 1.315 102 Y HN -0.833 6.760 8.280 -0.966 0.107 0.455 103 V N 1.221 121.014 119.914 -0.203 0.000 2.385 103 V HA 0.042 3.955 4.120 -0.345 0.000 0.269 103 V C 0.152 176.240 176.094 -0.010 0.000 1.043 103 V CA 0.225 62.297 62.300 -0.380 0.000 0.906 103 V CB -0.098 31.004 31.823 -1.202 0.000 0.995 103 V HN 0.681 8.587 8.190 -0.293 0.108 0.467 104 G N 5.647 114.645 108.800 0.330 0.000 2.557 104 G HA2 0.365 4.446 3.960 0.202 0.000 0.292 104 G HA3 0.365 4.607 3.960 0.306 -0.098 0.292 104 G C 0.485 175.484 174.900 0.165 0.000 1.237 104 G CA -1.193 44.071 45.100 0.273 0.000 0.978 104 G HN 0.140 8.856 8.290 0.711 0.000 0.498 105 T N -1.237 113.378 114.554 0.101 0.000 2.720 105 T HA -0.394 4.026 4.350 0.116 0.000 0.268 105 T C 1.674 176.375 174.700 0.003 0.000 1.037 105 T CA 4.640 66.782 62.100 0.070 0.000 1.144 105 T CB -0.718 68.177 68.868 0.045 0.000 0.864 105 T HN 0.385 8.678 8.240 0.088 0.000 0.444 106 E N 0.764 120.906 120.200 -0.098 0.000 2.065 106 E HA -0.334 3.923 4.350 -0.155 0.000 0.201 106 E C 2.060 178.495 176.600 -0.275 0.000 1.016 106 E CA 3.276 59.532 56.400 -0.240 0.000 0.818 106 E CB -1.599 27.858 29.700 -0.405 0.000 0.749 106 E HN 0.781 9.092 8.360 -0.081 0.000 0.453 107 H N -1.426 117.617 119.070 -0.044 0.000 2.423 107 H HA -0.173 4.349 4.556 -0.057 0.000 0.297 107 H C 2.567 177.901 175.328 0.010 0.000 1.075 107 H CA 3.470 59.489 56.048 -0.049 0.000 1.342 107 H CB -0.330 29.370 29.762 -0.102 0.000 1.395 107 H HN -0.182 7.791 8.280 -0.389 0.073 0.530 108 I N 0.723 121.382 120.570 0.149 0.000 2.163 108 I HA -0.522 3.775 4.170 0.212 0.000 0.243 108 I C 1.646 177.824 176.117 0.102 0.000 1.085 108 I CA 4.280 65.681 61.300 0.169 0.000 1.347 108 I CB -0.132 37.991 38.000 0.205 0.000 1.044 108 I HN 0.039 8.334 8.210 0.141 0.000 0.408 109 L N -0.504 120.750 121.223 0.051 0.000 2.046 109 L HA -0.297 4.065 4.340 0.037 0.000 0.208 109 L C 1.499 178.382 176.870 0.022 0.000 1.077 109 L CA 3.376 58.231 54.840 0.026 0.000 0.747 109 L CB -0.455 41.603 42.059 -0.002 0.000 0.896 109 L HN -0.433 7.818 8.230 0.034 0.000 0.432 110 L N -2.678 118.552 121.223 0.010 0.000 2.127 110 L HA -0.472 3.873 4.340 0.008 0.000 0.211 110 L C 2.545 179.443 176.870 0.047 0.000 1.089 110 L CA 3.041 57.893 54.840 0.020 0.000 0.757 110 L CB -1.042 41.026 42.059 0.016 0.000 0.899 110 L HN 0.147 8.369 8.230 -0.013 0.000 0.434 111 G N -1.174 107.669 108.800 0.071 0.000 2.402 111 G HA2 -0.334 3.671 3.960 0.074 0.000 0.216 111 G HA3 -0.334 3.691 3.960 0.107 0.000 0.216 111 G C 1.038 175.980 174.900 0.070 0.000 1.162 111 G CA 1.957 47.106 45.100 0.082 0.000 0.777 111 G HN 0.033 8.281 8.290 0.084 0.091 0.539 112 L N 1.946 123.208 121.223 0.065 0.000 2.012 112 L HA -0.399 3.976 4.340 0.057 0.000 0.210 112 L C 2.337 179.228 176.870 0.035 0.000 1.073 112 L CA 3.251 58.122 54.840 0.051 0.000 0.748 112 L CB -0.139 41.946 42.059 0.043 0.000 0.891 112 L HN -0.283 7.920 8.230 0.071 0.070 0.431 113 I N -6.027 114.560 120.570 0.028 0.000 2.439 113 I HA -0.388 3.792 4.170 0.017 0.000 0.251 113 I C 1.456 177.587 176.117 0.023 0.000 1.139 113 I CA 2.604 63.916 61.300 0.020 0.000 1.438 113 I CB -0.389 37.618 38.000 0.012 0.000 1.085 113 I HN -0.152 8.075 8.210 0.028 0.000 0.427 114 R N -1.056 119.462 120.500 0.029 0.000 2.120 114 R HA -0.286 4.069 4.340 0.024 0.000 0.234 114 R C 2.463 178.782 176.300 0.032 0.000 1.123 114 R CA 2.226 58.344 56.100 0.030 0.000 0.975 114 R CB -0.617 29.705 30.300 0.036 0.000 0.866 114 R HN -0.328 7.963 8.270 0.033 0.000 0.446 115 E N -2.491 117.732 120.200 0.037 0.000 2.031 115 E HA -0.199 4.173 4.350 0.038 0.000 0.193 115 E C 1.272 177.889 176.600 0.028 0.000 0.994 115 E CA 1.640 58.062 56.400 0.037 0.000 0.800 115 E CB 0.421 30.148 29.700 0.045 0.000 0.752 115 E HN -0.353 8.032 8.360 0.042 0.000 0.447 116 G N -1.886 106.928 108.800 0.024 0.000 2.189 116 G HA2 -0.295 3.674 3.960 0.015 0.000 0.267 116 G HA3 -0.295 3.675 3.960 0.017 0.000 0.267 116 G C -0.641 174.268 174.900 0.015 0.000 0.975 116 G CA 1.011 46.121 45.100 0.017 0.000 0.644 116 G HN -0.449 7.857 8.290 0.025 0.000 0.537 117 E N -0.318 119.893 120.200 0.018 0.000 2.535 117 E HA 0.193 4.550 4.350 0.012 0.000 0.216 117 E C 0.565 177.174 176.600 0.016 0.000 0.845 117 E CA -0.536 55.873 56.400 0.016 0.000 1.306 117 E CB 2.311 32.021 29.700 0.017 0.000 1.291 117 E HN 0.008 8.622 8.360 0.022 -0.241 0.635 118 G N 0.074 108.886 108.800 0.020 0.000 2.716 118 G HA2 -0.052 3.920 3.960 0.020 0.000 0.251 118 G HA3 -0.052 3.922 3.960 0.024 0.000 0.251 118 G C 0.026 174.930 174.900 0.006 0.000 1.224 118 G CA 0.301 45.412 45.100 0.018 0.000 0.891 118 G HN 0.159 8.858 8.290 0.024 -0.394 0.561 119 V N 1.391 121.302 119.914 -0.004 0.000 2.407 119 V HA -0.441 3.670 4.120 -0.015 0.000 0.248 119 V C 1.548 177.627 176.094 -0.026 0.000 1.055 119 V CA 4.250 66.538 62.300 -0.022 0.000 1.049 119 V CB -0.147 31.649 31.823 -0.045 0.000 0.662 119 V HN 0.268 8.458 8.190 -0.001 0.000 0.455 120 A N 0.003 122.809 122.820 -0.022 0.000 1.883 120 A HA -0.421 3.880 4.320 -0.031 0.000 0.217 120 A C 1.094 178.673 177.584 -0.008 0.000 1.186 120 A CA 3.731 55.757 52.037 -0.018 0.000 0.624 120 A CB -1.160 17.838 19.000 -0.004 0.000 0.822 120 A HN -0.232 7.908 8.150 -0.017 0.000 0.444 121 A N -1.847 120.973 122.820 0.001 0.000 1.933 121 A HA -0.267 4.055 4.320 0.003 0.000 0.218 121 A C 2.462 180.045 177.584 -0.002 0.000 1.175 121 A CA 2.923 54.962 52.037 0.003 0.000 0.628 121 A CB -0.877 18.128 19.000 0.009 0.000 0.814 121 A HN -0.201 7.952 8.150 0.005 0.000 0.444 122 R N -2.248 118.249 120.500 -0.004 0.000 2.090 122 R HA -0.325 4.013 4.340 -0.003 0.000 0.228 122 R C 2.456 178.750 176.300 -0.010 0.000 1.110 122 R CA 3.351 59.447 56.100 -0.006 0.000 0.973 122 R CB 0.016 30.313 30.300 -0.006 0.000 0.869 122 R HN -0.745 7.446 8.270 -0.004 0.077 0.440 123 V N 1.202 121.106 119.914 -0.016 0.000 2.295 123 V HA -0.413 3.821 4.120 -0.019 -0.126 0.246 123 V C 2.021 178.106 176.094 -0.014 0.000 1.049 123 V CA 4.568 66.856 62.300 -0.020 0.000 1.024 123 V CB -0.300 31.505 31.823 -0.030 0.000 0.648 123 V HN 0.298 8.477 8.190 -0.019 0.000 0.447 124 L N -1.594 119.622 121.223 -0.012 0.000 2.017 124 L HA -0.539 3.795 4.340 -0.010 0.000 0.208 124 L C 2.124 178.990 176.870 -0.007 0.000 1.073 124 L CA 3.735 58.570 54.840 -0.009 0.000 0.745 124 L CB -0.958 41.097 42.059 -0.006 0.000 0.894 124 L HN -0.102 8.121 8.230 -0.012 0.000 0.432 125 N N -1.507 117.189 118.700 -0.005 0.000 2.244 125 N HA -0.222 4.684 4.740 -0.003 -0.168 0.183 125 N C 2.156 177.663 175.510 -0.005 0.000 1.016 125 N CA 2.954 56.002 53.050 -0.004 0.000 0.866 125 N CB 0.172 38.658 38.487 -0.002 0.000 0.980 125 N HN -0.101 8.276 8.380 -0.005 0.000 0.430 126 N N 0.028 118.725 118.700 -0.006 0.000 2.409 126 N HA -0.135 4.602 4.740 -0.005 0.000 0.179 126 N C 1.178 176.684 175.510 -0.007 0.000 1.032 126 N CA 1.928 54.974 53.050 -0.006 0.000 0.898 126 N CB -0.221 38.262 38.487 -0.007 0.000 0.971 126 N HN -0.115 8.261 8.380 -0.007 0.000 0.441 127 L N -2.894 118.325 121.223 -0.008 0.000 2.162 127 L HA -0.105 4.231 4.340 -0.008 0.000 0.205 127 L C 0.711 177.578 176.870 -0.006 0.000 1.086 127 L CA 1.367 56.202 54.840 -0.008 0.000 0.778 127 L CB 0.510 42.564 42.059 -0.009 0.000 0.928 127 L HN -0.558 7.667 8.230 -0.009 0.000 0.446 128 G N -4.805 103.992 108.800 -0.006 0.000 2.559 128 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.202 128 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.202 128 G C -1.749 173.148 174.900 -0.004 0.000 0.992 128 G CA -0.581 44.517 45.100 -0.005 0.000 0.764 128 G HN -0.290 7.997 8.290 -0.006 0.000 0.525 129 V N 1.554 121.464 119.914 -0.005 0.000 2.686 129 V HA -0.047 4.070 4.120 -0.005 0.000 0.295 129 V C -1.423 174.669 176.094 -0.004 0.000 1.055 129 V CA 0.948 63.245 62.300 -0.005 0.000 1.050 129 V CB 0.756 32.575 31.823 -0.006 0.000 0.984 129 V HN -0.181 8.006 8.190 -0.006 0.000 0.482 130 S N 2.646 118.344 115.700 -0.003 0.000 2.634 130 S HA 0.285 4.755 4.470 -0.001 0.000 0.296 130 S C 0.619 175.218 174.600 -0.001 0.000 1.104 130 S CA -1.251 56.948 58.200 -0.002 0.000 0.920 130 S CB 3.333 66.532 63.200 -0.001 0.000 1.111 130 S HN -0.274 8.034 8.310 -0.004 0.000 0.493 131 L N 3.641 124.864 121.223 0.000 0.000 2.013 131 L HA -0.403 3.938 4.340 0.002 0.000 0.212 131 L C 1.240 178.110 176.870 -0.001 0.000 1.073 131 L CA 4.508 59.349 54.840 0.001 0.000 0.753 131 L CB -0.079 41.982 42.059 0.004 0.000 0.890 131 L HN 0.819 9.050 8.230 0.001 0.000 0.432 132 N N -3.389 115.311 118.700 -0.001 0.000 2.354 132 N HA -0.159 4.579 4.740 -0.002 0.000 0.179 132 N C 2.222 177.730 175.510 -0.005 0.000 1.021 132 N CA 2.633 55.682 53.050 -0.002 0.000 0.887 132 N CB -0.975 37.512 38.487 -0.001 0.000 0.974 132 N HN 0.383 8.763 8.380 -0.000 0.000 0.437 133 K N 1.410 121.807 120.400 -0.005 0.000 2.025 133 K HA -0.252 4.064 4.320 -0.006 0.000 0.207 133 K C 1.762 178.356 176.600 -0.009 0.000 1.049 133 K CA 3.203 59.486 56.287 -0.006 0.000 0.933 133 K CB -0.140 32.357 32.500 -0.005 0.000 0.714 133 K HN -0.522 7.628 8.250 -0.004 0.098 0.438 134 A N -0.535 122.279 122.820 -0.010 0.000 1.877 134 A HA -0.417 3.894 4.320 -0.015 0.000 0.216 134 A C 1.718 179.291 177.584 -0.019 0.000 1.186 134 A CA 3.261 55.290 52.037 -0.014 0.000 0.620 134 A CB -0.604 18.390 19.000 -0.010 0.000 0.822 134 A HN 0.241 8.387 8.150 -0.007 0.000 0.443 135 R N -2.248 118.242 120.500 -0.016 0.000 2.080 135 R HA -0.508 3.816 4.340 -0.028 0.000 0.236 135 R C 2.667 178.954 176.300 -0.022 0.000 1.137 135 R CA 4.186 60.274 56.100 -0.019 0.000 0.943 135 R CB -0.130 30.164 30.300 -0.011 0.000 0.846 135 R HN -0.057 8.207 8.270 -0.010 0.000 0.431 136 Q N -1.344 118.447 119.800 -0.015 0.000 2.084 136 Q HA -0.338 3.993 4.340 -0.014 0.000 0.202 136 Q C 3.108 179.097 176.000 -0.018 0.000 0.978 136 Q CA 3.201 58.996 55.803 -0.014 0.000 0.844 136 Q CB -0.250 28.483 28.738 -0.009 0.000 0.898 136 Q HN -0.156 8.107 8.270 -0.012 0.000 0.426 137 Q N -1.064 118.725 119.800 -0.019 0.000 2.083 137 Q HA -0.243 4.087 4.340 -0.017 0.000 0.198 137 Q C 2.421 178.402 176.000 -0.031 0.000 0.969 137 Q CA 2.628 58.419 55.803 -0.021 0.000 0.838 137 Q CB -0.100 28.627 28.738 -0.018 0.000 0.900 137 Q HN -0.419 7.840 8.270 -0.017 0.000 0.436 138 V N 1.026 120.914 119.914 -0.043 0.000 2.307 138 V HA -0.378 3.702 4.120 -0.066 0.000 0.245 138 V C 2.259 178.305 176.094 -0.080 0.000 1.045 138 V CA 4.103 66.361 62.300 -0.069 0.000 1.024 138 V CB -0.551 31.221 31.823 -0.086 0.000 0.651 138 V HN 0.217 8.384 8.190 -0.038 0.000 0.449 139 L N -2.731 118.454 121.223 -0.064 0.000 2.201 139 L HA -0.436 3.859 4.340 -0.076 0.000 0.212 139 L C 1.191 178.043 176.870 -0.031 0.000 1.105 139 L CA 2.599 57.407 54.840 -0.053 0.000 0.775 139 L CB -0.698 41.341 42.059 -0.034 0.000 0.913 139 L HN 0.220 8.419 8.230 -0.052 0.000 0.440 140 Q N -2.740 117.045 119.800 -0.024 0.000 2.061 140 Q HA -0.216 4.120 4.340 -0.007 0.000 0.195 140 Q C 2.665 178.656 176.000 -0.014 0.000 0.967 140 Q CA 2.509 58.304 55.803 -0.014 0.000 0.829 140 Q CB 0.526 29.257 28.738 -0.011 0.000 0.900 140 Q HN -0.729 7.507 8.270 -0.027 0.018 0.450 141 L N -0.222 120.988 121.223 -0.022 0.000 2.362 141 L HA -0.191 4.143 4.340 -0.010 0.000 0.219 141 L C 1.685 178.545 176.870 -0.017 0.000 1.134 141 L CA 2.195 57.025 54.840 -0.018 0.000 0.807 141 L CB -0.189 41.857 42.059 -0.021 0.000 0.927 141 L HN -0.015 8.093 8.230 -0.027 0.106 0.447 142 L N -7.118 114.087 121.223 -0.030 0.000 2.456 142 L HA -0.039 4.291 4.340 -0.017 0.000 0.224 142 L C 0.940 177.826 176.870 0.028 0.000 1.148 142 L CA 1.038 55.867 54.840 -0.019 0.000 0.825 142 L CB -0.428 41.583 42.059 -0.080 0.000 0.937 142 L HN -0.468 7.705 8.230 -0.045 0.030 0.450 143 G N -4.099 104.714 108.800 0.022 0.000 3.987 143 G HA2 -0.161 3.815 3.960 0.027 0.000 0.220 143 G HA3 -0.161 3.828 3.960 0.048 0.000 0.220 143 G C 0.194 175.108 174.900 0.023 0.000 0.871 143 G CA 0.165 45.284 45.100 0.032 0.000 0.881 143 G HN -0.358 7.868 8.290 0.008 0.069 0.674 144 S N 0.321 116.031 115.700 0.016 0.000 2.540 144 S HA 0.001 4.479 4.470 0.014 0.000 0.218 144 S C 0.444 175.048 174.600 0.006 0.000 0.977 144 S CA -0.239 57.968 58.200 0.012 0.000 0.918 144 S CB 0.688 63.895 63.200 0.012 0.000 0.806 144 S HN 0.053 8.370 8.310 0.012 0.000 0.496 145 N N 0.000 118.702 118.700 0.004 0.000 1.763 145 N HA 0.000 4.740 4.740 0.000 0.000 0.220 145 N CA 0.000 53.051 53.050 0.001 0.000 0.885 145 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 145 N HN 0.000 8.382 8.380 0.004 0.000 0.667