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 1k3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEDVLPGEV LAIEGIFMAC GLNEPEYLYH PLLSPIKLYI TGLMRDKESL DATA SEQUENCE FEAMLANVRF HSTTGIDQLG LSMLQVSGDG NMNWGRALAI LTFGSFVAQK DATA SEQUENCE LSNEPHLRDF ALAVLPAYAY EAIGPQWFRA RGGWRGLKAY CTQVLT 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N -1.123 119.279 120.400 0.003 0.000 3.091 2 D HA 0.121 4.765 4.640 0.006 0.000 0.306 2 D C -1.362 174.943 176.300 0.008 0.000 1.660 2 D CA 0.407 54.410 54.000 0.005 0.000 0.795 2 D CB 0.571 41.373 40.800 0.003 0.000 1.331 2 D HN -0.179 8.192 8.370 0.003 0.000 0.490 3 E N 0.188 120.395 120.200 0.011 0.000 2.175 3 E HA -0.214 4.143 4.350 0.012 0.000 0.247 3 E C -0.516 176.097 176.600 0.022 0.000 1.259 3 E CA 1.298 57.709 56.400 0.018 0.000 0.969 3 E CB 0.085 29.801 29.700 0.026 0.000 1.051 3 E HN -0.137 8.229 8.360 0.010 0.000 0.448 4 D N 4.970 125.377 120.400 0.013 0.000 2.738 4 D HA 0.029 4.673 4.640 0.006 0.000 0.246 4 D C -0.639 175.659 176.300 -0.004 0.000 1.270 4 D CA -0.504 53.499 54.000 0.006 0.000 0.833 4 D CB -0.088 40.717 40.800 0.007 0.000 1.040 4 D HN -0.153 8.223 8.370 0.010 0.000 0.487 5 V N -3.839 116.074 119.914 -0.001 0.000 3.883 5 V HA -0.360 3.756 4.120 -0.006 0.000 0.217 5 V C -1.396 174.676 176.094 -0.038 0.000 0.472 5 V CA 1.655 63.939 62.300 -0.027 0.000 0.955 5 V CB -1.674 30.103 31.823 -0.077 0.000 1.038 5 V HN -0.068 8.046 8.190 0.020 0.087 1.215 6 L N -2.963 118.255 121.223 -0.010 0.000 2.342 6 L HA 0.342 4.679 4.340 -0.004 0.000 0.272 6 L C -1.953 174.936 176.870 0.032 0.000 1.398 6 L CA -0.386 54.465 54.840 0.019 0.000 0.651 6 L CB 0.135 42.234 42.059 0.067 0.000 0.902 6 L HN -0.225 7.964 8.230 -0.002 0.040 0.525 7 P HA 0.018 4.442 4.420 0.007 0.000 0.221 7 P C -0.113 177.193 177.300 0.009 0.000 1.150 7 P CA 0.464 63.568 63.100 0.007 0.000 0.800 7 P CB 0.793 32.491 31.700 -0.003 0.000 0.787 8 G N -2.348 106.467 108.800 0.025 0.000 2.677 8 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.291 8 G HA3 -0.031 3.926 3.960 -0.004 0.000 0.291 8 G C -0.618 174.344 174.900 0.102 0.000 1.435 8 G CA -0.405 44.708 45.100 0.021 0.000 0.826 8 G HN -0.595 7.687 8.290 0.030 0.026 0.491 9 E N -0.030 120.212 120.200 0.071 0.000 2.021 9 E HA -0.091 4.599 4.350 0.566 0.000 0.189 9 E C 2.210 179.005 176.600 0.325 0.000 0.980 9 E CA 1.851 58.395 56.400 0.240 0.000 0.803 9 E CB -0.094 29.474 29.700 -0.220 0.000 0.766 9 E HN 0.313 8.640 8.360 -0.056 0.000 0.449 10 V N -2.170 117.817 119.914 0.123 0.000 2.591 10 V HA -0.187 4.129 4.120 0.327 0.000 0.249 10 V C 1.334 177.513 176.094 0.141 0.000 1.053 10 V CA 2.527 64.942 62.300 0.193 0.000 1.068 10 V CB -0.875 31.035 31.823 0.145 0.000 0.689 10 V HN -0.332 7.831 8.190 -0.046 0.000 0.462 11 L N -0.354 120.910 121.223 0.067 0.000 2.189 11 L HA -0.432 4.239 4.340 0.038 -0.308 0.214 11 L C 0.893 177.772 176.870 0.015 0.000 1.097 11 L CA 2.585 57.446 54.840 0.034 0.000 0.764 11 L CB -0.704 41.359 42.059 0.006 0.000 0.900 11 L HN -0.027 8.225 8.230 0.036 0.000 0.436 12 A N -2.369 120.460 122.820 0.014 0.000 1.898 12 A HA -0.254 3.999 4.320 -0.111 0.000 0.216 12 A C 1.712 179.214 177.584 -0.137 0.000 1.181 12 A CA 2.946 54.926 52.037 -0.095 0.000 0.620 12 A CB -0.809 18.065 19.000 -0.210 0.000 0.819 12 A HN -0.279 7.882 8.150 0.075 0.034 0.442 13 I N -5.619 114.932 120.570 -0.031 0.000 2.480 13 I HA -0.387 3.489 4.170 -0.491 0.000 0.251 13 I C 1.417 177.573 176.117 0.066 0.000 1.124 13 I CA 2.840 64.079 61.300 -0.102 0.000 1.444 13 I CB -0.344 37.813 38.000 0.262 0.000 1.098 13 I HN -0.588 7.588 8.210 0.097 0.093 0.428 14 E N 1.519 121.806 120.200 0.145 0.000 2.110 14 E HA -0.332 4.157 4.350 0.232 0.000 0.193 14 E C 2.465 179.111 176.600 0.077 0.000 0.988 14 E CA 2.920 59.409 56.400 0.148 0.000 0.804 14 E CB -0.619 29.140 29.700 0.098 0.000 0.745 14 E HN 0.209 8.648 8.360 0.130 0.000 0.458 15 G N -0.576 108.225 108.800 0.002 0.000 2.417 15 G HA2 -0.130 3.825 3.960 -0.008 0.000 0.212 15 G HA3 -0.130 3.801 3.960 -0.048 0.000 0.212 15 G C 1.143 176.001 174.900 -0.070 0.000 1.187 15 G CA 1.422 46.504 45.100 -0.031 0.000 0.804 15 G HN -0.510 7.760 8.290 -0.012 0.013 0.534 16 I N 0.793 121.262 120.570 -0.167 0.000 2.657 16 I HA -0.447 3.610 4.170 -0.189 0.000 0.261 16 I C -0.048 175.947 176.117 -0.203 0.000 1.212 16 I CA 3.208 64.359 61.300 -0.248 0.000 1.453 16 I CB -0.000 37.773 38.000 -0.377 0.000 1.092 16 I HN -0.519 7.580 8.210 -0.185 0.000 0.452 17 F N -3.055 116.883 119.950 -0.020 0.000 2.222 17 F HA -0.178 4.337 4.527 -0.020 0.000 0.285 17 F C 1.695 177.465 175.800 -0.050 0.000 1.068 17 F CA 2.512 60.498 58.000 -0.024 0.000 1.265 17 F CB 0.303 39.301 39.000 -0.003 0.000 1.087 17 F HN -0.690 7.537 8.300 -0.041 0.048 0.511 18 M N -3.796 115.897 119.600 0.156 0.000 2.447 18 M HA -0.059 4.440 4.480 0.032 0.000 0.264 18 M C 0.852 177.164 176.300 0.020 0.000 1.095 18 M CA -0.141 55.190 55.300 0.051 0.000 1.125 18 M CB -0.723 31.891 32.600 0.023 0.000 1.389 18 M HN -0.626 7.772 8.290 0.179 0.000 0.459 19 A N -2.714 120.111 122.820 0.009 0.000 1.909 19 A HA 0.084 4.396 4.320 -0.013 0.000 0.209 19 A C 1.485 179.048 177.584 -0.035 0.000 1.247 19 A CA 1.870 53.896 52.037 -0.017 0.000 0.660 19 A CB 0.456 19.439 19.000 -0.028 0.000 0.910 19 A HN 0.222 8.277 8.150 0.018 0.106 0.465 20 C N -1.961 117.306 119.300 -0.055 0.000 2.512 20 C HA 0.012 4.422 4.460 -0.082 0.000 0.276 20 C C 2.423 177.382 174.990 -0.052 0.000 1.368 20 C CA 1.231 60.199 59.018 -0.082 0.000 1.755 20 C CB 0.646 28.298 27.740 -0.148 0.000 2.008 20 C HN 0.035 8.048 8.230 -0.056 0.184 0.511 21 G N 0.800 109.597 108.800 -0.005 0.000 2.517 21 G HA2 -0.305 3.679 3.960 0.040 0.000 0.222 21 G HA3 -0.305 3.893 3.960 0.060 -0.201 0.222 21 G C 0.369 175.257 174.900 -0.020 0.000 1.109 21 G CA 2.140 47.254 45.100 0.023 0.000 0.746 21 G HN 0.360 8.571 8.290 0.012 0.087 0.576 22 L N -4.402 116.804 121.223 -0.029 0.000 2.156 22 L HA -0.085 4.228 4.340 -0.045 0.000 0.208 22 L C 0.217 177.064 176.870 -0.039 0.000 1.095 22 L CA 0.771 55.589 54.840 -0.037 0.000 0.770 22 L CB -1.177 40.864 42.059 -0.030 0.000 0.914 22 L HN -0.531 7.650 8.230 -0.024 0.035 0.439 23 N N -1.654 117.020 118.700 -0.042 0.000 2.571 23 N HA 0.117 4.834 4.740 -0.037 0.000 0.286 23 N C -2.492 172.980 175.510 -0.063 0.000 1.138 23 N CA -0.089 52.936 53.050 -0.042 0.000 0.859 23 N CB 2.107 40.575 38.487 -0.032 0.000 1.414 23 N HN -0.314 7.925 8.380 -0.046 0.113 0.529 24 E N 3.968 124.129 120.200 -0.065 0.000 2.014 24 E HA 0.373 4.629 4.350 -0.157 0.000 0.275 24 E C -1.864 174.673 176.600 -0.105 0.000 0.997 24 E CA -2.935 53.401 56.400 -0.107 0.000 0.804 24 E CB 0.034 29.688 29.700 -0.077 0.000 1.090 24 E HN -0.019 8.313 8.360 -0.047 0.000 0.401 25 P HA 0.024 4.476 4.420 0.052 0.000 0.271 25 P C -0.800 176.382 177.300 -0.197 0.000 1.226 25 P CA -0.041 62.991 63.100 -0.113 0.000 0.765 25 P CB 0.646 32.214 31.700 -0.220 0.000 0.835 26 E N 1.420 121.602 120.200 -0.031 0.000 2.499 26 E HA 0.156 4.466 4.350 -0.067 0.000 0.207 26 E C -0.353 176.271 176.600 0.040 0.000 1.034 26 E CA -0.218 56.170 56.400 -0.020 0.000 1.098 26 E CB -0.084 29.630 29.700 0.024 0.000 1.148 26 E HN 0.449 8.859 8.360 0.083 0.000 0.447 27 Y N -2.258 118.029 120.300 -0.022 0.000 2.664 27 Y HA 0.084 4.634 4.550 -0.001 0.000 0.278 27 Y C -1.244 174.660 175.900 0.007 0.000 1.130 27 Y CA -0.119 57.975 58.100 -0.010 0.000 1.260 27 Y CB 0.758 39.203 38.460 -0.024 0.000 1.369 27 Y HN -0.352 7.622 8.280 -0.372 0.083 0.499 28 L N -0.568 120.148 121.223 -0.845 0.000 2.455 28 L HA 0.274 4.548 4.340 -0.110 0.000 0.264 28 L C -1.797 174.834 176.870 -0.398 0.000 0.968 28 L CA 0.179 54.766 54.840 -0.421 0.000 0.827 28 L CB 2.026 43.969 42.059 -0.193 0.000 1.317 28 L HN -0.778 6.380 8.230 -1.787 0.000 0.407 29 Y N 5.391 125.574 120.300 -0.195 0.000 2.749 29 Y HA 0.229 4.657 4.550 -0.204 0.000 0.343 29 Y C -0.954 174.913 175.900 -0.055 0.000 1.015 29 Y CA -1.392 56.614 58.100 -0.157 0.000 1.270 29 Y CB 0.089 38.455 38.460 -0.158 0.000 1.097 29 Y HN 0.307 8.629 8.280 0.070 0.000 0.571 30 H N 5.975 125.078 119.070 0.055 0.000 2.299 30 H HA -0.096 4.463 4.556 0.006 0.000 0.302 30 H C -1.263 174.082 175.328 0.028 0.000 1.078 30 H CA 2.217 58.277 56.048 0.019 0.000 1.323 30 H CB -0.898 28.848 29.762 -0.026 0.000 1.381 30 H HN 0.401 8.777 8.280 0.160 0.000 0.498 31 P HA -0.117 4.265 4.420 -0.064 0.000 0.302 31 P C -1.192 176.019 177.300 -0.148 0.000 1.301 31 P CA -0.318 62.791 63.100 0.014 0.000 0.770 31 P CB 0.282 32.004 31.700 0.037 0.000 1.458 32 L N -4.913 116.075 121.223 -0.392 0.000 2.628 32 L HA -0.236 3.760 4.340 -0.573 0.000 0.292 32 L C 0.203 176.635 176.870 -0.731 0.000 1.250 32 L CA 0.951 55.412 54.840 -0.633 0.000 0.892 32 L CB -0.464 41.012 42.059 -0.972 0.000 1.138 32 L HN -0.258 7.724 8.230 -0.414 0.000 0.502 33 L N 0.168 121.063 121.223 -0.547 0.000 1.924 33 L HA -0.217 3.777 4.340 -0.576 0.000 0.234 33 L C 0.341 176.733 176.870 -0.798 0.000 1.090 33 L CA 2.712 57.212 54.840 -0.566 0.000 0.816 33 L CB 0.288 42.171 42.059 -0.292 0.000 0.901 33 L HN -0.015 7.984 8.230 -0.385 0.000 0.433 34 S N -9.433 105.989 115.700 -0.464 0.000 2.801 34 S HA 0.287 4.485 4.470 -0.453 0.000 0.236 34 S C -1.428 173.039 174.600 -0.221 0.000 0.852 34 S CA -1.830 56.158 58.200 -0.352 0.000 1.089 34 S CB 0.797 63.867 63.200 -0.217 0.000 1.376 34 S HN -0.255 7.858 8.310 -0.329 0.000 0.470 35 P HA -0.004 4.285 4.420 -0.310 -0.056 0.214 35 P C 0.542 177.624 177.300 -0.363 0.000 1.162 35 P CA 2.008 64.929 63.100 -0.298 0.000 0.871 35 P CB 0.114 31.706 31.700 -0.181 0.000 0.783 36 I N -3.653 116.791 120.570 -0.210 0.000 2.716 36 I HA -0.220 3.917 4.170 -0.055 0.000 0.259 36 I C 1.508 177.663 176.117 0.063 0.000 1.172 36 I CA 2.161 63.428 61.300 -0.056 0.000 1.478 36 I CB -1.133 36.845 38.000 -0.036 0.000 1.104 36 I HN -0.044 8.043 8.210 -0.205 0.000 0.439 37 K N 0.425 120.826 120.400 0.001 0.000 2.032 37 K HA -0.266 4.116 4.320 0.103 0.000 0.209 37 K C 2.628 179.291 176.600 0.105 0.000 1.048 37 K CA 3.405 59.734 56.287 0.070 0.000 0.927 37 K CB -0.608 31.929 32.500 0.062 0.000 0.712 37 K HN 0.144 8.341 8.250 -0.089 0.000 0.441 38 L N -2.211 119.066 121.223 0.089 0.000 2.072 38 L HA -0.341 4.055 4.340 0.093 0.000 0.205 38 L C 2.171 179.163 176.870 0.203 0.000 1.079 38 L CA 2.811 57.724 54.840 0.122 0.000 0.752 38 L CB -0.148 41.971 42.059 0.100 0.000 0.906 38 L HN -0.728 7.523 8.230 0.034 0.000 0.436 39 Y N -1.050 119.242 120.300 -0.012 0.000 2.081 39 Y HA -0.354 4.174 4.550 -0.037 0.000 0.280 39 Y C 2.958 178.906 175.900 0.081 0.000 1.163 39 Y CA 2.635 60.735 58.100 -0.000 0.000 1.135 39 Y CB -0.575 37.868 38.460 -0.028 0.000 0.970 39 Y HN -0.701 7.799 8.280 0.366 0.000 0.498 40 I N -4.742 116.017 120.570 0.315 0.000 2.252 40 I HA -0.213 4.128 4.170 0.285 0.000 0.245 40 I C 1.939 178.192 176.117 0.227 0.000 1.102 40 I CA 3.091 64.567 61.300 0.294 0.000 1.385 40 I CB -0.341 37.896 38.000 0.394 0.000 1.064 40 I HN 0.491 8.784 8.210 0.330 0.115 0.414 41 T N 3.458 118.124 114.554 0.186 0.000 2.788 41 T HA -0.350 4.096 4.350 0.159 0.000 0.268 41 T C 2.188 176.959 174.700 0.118 0.000 1.044 41 T CA 5.682 67.869 62.100 0.145 0.000 1.139 41 T CB -0.523 68.410 68.868 0.109 0.000 0.867 41 T HN -0.118 8.234 8.240 0.188 0.000 0.454 42 G N 0.657 109.511 108.800 0.090 0.000 2.414 42 G HA2 -0.218 3.764 3.960 0.036 0.000 0.215 42 G HA3 -0.218 3.744 3.960 0.002 0.000 0.215 42 G C 0.624 175.552 174.900 0.047 0.000 1.188 42 G CA 1.652 46.777 45.100 0.041 0.000 0.783 42 G HN 0.066 8.305 8.290 0.101 0.112 0.537 43 L N 2.078 123.342 121.223 0.068 0.000 1.994 43 L HA -0.312 4.040 4.340 0.020 0.000 0.208 43 L C 1.631 178.564 176.870 0.106 0.000 1.071 43 L CA 2.946 57.831 54.840 0.074 0.000 0.745 43 L CB 0.241 42.376 42.059 0.126 0.000 0.892 43 L HN -0.545 7.733 8.230 0.080 0.000 0.431 44 M N -2.350 117.381 119.600 0.217 0.000 2.255 44 M HA -0.465 4.246 4.480 0.385 0.000 0.259 44 M C 1.913 178.354 176.300 0.234 0.000 1.071 44 M CA 3.660 59.162 55.300 0.336 0.000 1.074 44 M CB -0.210 32.660 32.600 0.450 0.000 1.384 44 M HN -0.104 8.322 8.290 0.227 0.000 0.415 45 R N -1.875 118.709 120.500 0.139 0.000 2.061 45 R HA -0.315 4.102 4.340 0.128 0.000 0.230 45 R C 1.337 177.657 176.300 0.033 0.000 1.140 45 R CA 3.358 59.514 56.100 0.093 0.000 0.940 45 R CB -0.719 29.618 30.300 0.061 0.000 0.839 45 R HN -0.755 7.443 8.270 0.126 0.147 0.429 46 D N -2.068 118.323 120.400 -0.016 0.000 2.144 46 D HA -0.142 4.468 4.640 -0.049 0.000 0.207 46 D C 1.981 178.180 176.300 -0.168 0.000 0.970 46 D CA 2.721 56.679 54.000 -0.069 0.000 0.853 46 D CB 0.258 41.019 40.800 -0.065 0.000 1.007 46 D HN -0.684 7.683 8.370 -0.004 0.000 0.469 47 K N -0.846 119.400 120.400 -0.257 0.000 2.281 47 K HA -0.309 3.688 4.320 -0.538 0.000 0.203 47 K C 2.091 178.189 176.600 -0.836 0.000 1.046 47 K CA 2.065 57.984 56.287 -0.614 0.000 0.938 47 K CB -0.684 31.360 32.500 -0.760 0.000 0.737 47 K HN 0.198 8.261 8.250 -0.163 0.089 0.458 48 E N -0.109 119.832 120.200 -0.432 0.000 2.086 48 E HA -0.400 3.555 4.350 -0.658 0.000 0.200 48 E C 1.919 178.394 176.600 -0.208 0.000 1.012 48 E CA 3.395 59.630 56.400 -0.274 0.000 0.812 48 E CB -0.639 29.163 29.700 0.169 0.000 0.743 48 E HN -0.432 7.748 8.360 -0.219 0.048 0.453 49 S N -1.253 114.349 115.700 -0.165 0.000 2.402 49 S HA -0.289 4.161 4.470 -0.033 0.000 0.233 49 S C 1.661 176.175 174.600 -0.145 0.000 1.030 49 S CA 2.684 60.822 58.200 -0.104 0.000 1.003 49 S CB -0.019 63.128 63.200 -0.088 0.000 0.813 49 S HN -0.462 7.748 8.310 -0.160 0.004 0.477 50 L N 0.334 121.373 121.223 -0.307 0.000 2.084 50 L HA -0.131 4.121 4.340 -0.146 0.000 0.202 50 L C 1.546 178.325 176.870 -0.152 0.000 1.074 50 L CA 2.820 57.493 54.840 -0.278 0.000 0.757 50 L CB 0.379 42.180 42.059 -0.430 0.000 0.918 50 L HN -0.167 7.634 8.230 -0.447 0.160 0.444 51 F N -1.663 118.163 119.950 -0.206 0.000 2.095 51 F HA -0.436 4.050 4.527 -0.067 0.000 0.298 51 F C 2.350 178.146 175.800 -0.007 0.000 1.104 51 F CA 2.004 59.878 58.000 -0.209 0.000 1.232 51 F CB -1.341 37.200 39.000 -0.766 0.000 0.987 51 F HN -0.098 7.619 8.300 -0.973 0.000 0.475 52 E N -1.856 118.461 120.200 0.195 0.000 2.219 52 E HA -0.531 4.035 4.350 0.361 0.000 0.198 52 E C 1.684 178.381 176.600 0.161 0.000 0.998 52 E CA 2.917 59.465 56.400 0.247 0.000 0.818 52 E CB -0.345 29.476 29.700 0.201 0.000 0.741 52 E HN 0.609 8.885 8.360 0.047 0.112 0.477 53 A N -2.115 120.771 122.820 0.109 0.000 1.930 53 A HA -0.108 4.253 4.320 0.068 0.000 0.215 53 A C 1.183 178.826 177.584 0.098 0.000 1.176 53 A CA 2.310 54.394 52.037 0.079 0.000 0.632 53 A CB -0.427 18.597 19.000 0.040 0.000 0.819 53 A HN -0.426 7.621 8.150 0.082 0.152 0.445 54 M N -2.242 117.446 119.600 0.148 0.000 2.248 54 M HA -0.230 4.309 4.480 0.097 0.000 0.265 54 M C 1.287 177.720 176.300 0.223 0.000 1.079 54 M CA 2.617 58.016 55.300 0.164 0.000 1.150 54 M CB 1.030 33.761 32.600 0.218 0.000 1.366 54 M HN -0.496 7.794 8.290 0.172 0.103 0.433 55 L N -3.477 117.930 121.223 0.306 0.000 2.071 55 L HA -0.020 4.672 4.340 0.587 0.000 0.201 55 L C 2.920 179.917 176.870 0.213 0.000 1.076 55 L CA 2.526 57.605 54.840 0.398 0.000 0.755 55 L CB -0.354 41.977 42.059 0.454 0.000 0.915 55 L HN 0.331 8.626 8.230 0.304 0.118 0.445 56 A N -1.295 121.639 122.820 0.190 0.000 1.897 56 A HA -0.171 4.206 4.320 0.095 0.000 0.215 56 A C 1.301 178.923 177.584 0.063 0.000 1.181 56 A CA 2.662 54.768 52.037 0.115 0.000 0.620 56 A CB -0.507 18.569 19.000 0.125 0.000 0.821 56 A HN -0.676 7.528 8.150 0.238 0.088 0.443 57 N N -1.319 117.421 118.700 0.066 0.000 2.346 57 N HA 0.063 4.817 4.740 0.024 0.000 0.225 57 N C -1.124 174.395 175.510 0.014 0.000 1.144 57 N CA -0.104 52.966 53.050 0.034 0.000 0.837 57 N CB 0.592 39.101 38.487 0.036 0.000 1.069 57 N HN -0.478 7.957 8.380 0.093 0.000 0.487 58 V N -3.641 116.272 119.914 -0.001 0.000 2.901 58 V HA -0.010 4.080 4.120 -0.050 0.000 0.260 58 V C -2.488 173.542 176.094 -0.106 0.000 1.836 58 V CA 0.013 62.288 62.300 -0.041 0.000 0.909 58 V CB 2.243 34.047 31.823 -0.032 0.000 1.378 58 V HN -0.886 7.205 8.190 0.008 0.103 0.442 59 R N 4.545 124.940 120.500 -0.175 0.000 2.248 59 R HA 0.200 4.188 4.340 -0.588 0.000 0.337 59 R C -0.707 175.407 176.300 -0.311 0.000 1.106 59 R CA -1.304 54.575 56.100 -0.368 0.000 0.959 59 R CB -1.198 28.938 30.300 -0.273 0.000 1.075 59 R HN 0.141 8.336 8.270 -0.126 0.000 0.480 60 F N 1.470 121.440 119.950 0.033 0.000 2.580 60 F HA -0.200 4.270 4.527 -0.095 0.000 0.398 60 F C 0.808 176.689 175.800 0.136 0.000 1.023 60 F CA -1.275 56.749 58.000 0.041 0.000 1.188 60 F CB -0.075 39.011 39.000 0.142 0.000 1.005 60 F HN 0.010 7.809 8.300 -0.834 0.000 0.546 61 H N 2.008 121.220 119.070 0.236 0.000 3.563 61 H HA -0.039 4.603 4.556 0.144 0.000 0.219 61 H C -0.002 175.428 175.328 0.171 0.000 1.771 61 H CA -1.527 54.616 56.048 0.159 0.000 1.458 61 H CB -2.663 27.148 29.762 0.081 0.000 1.796 61 H HN 0.468 8.606 8.280 -0.237 0.000 0.652 62 S N 1.037 117.012 115.700 0.458 0.000 2.924 62 S HA -0.442 4.303 4.470 0.457 0.000 0.634 62 S C 0.469 175.125 174.600 0.092 0.000 3.063 62 S CA 0.683 59.071 58.200 0.314 0.000 3.276 62 S CB -0.210 63.077 63.200 0.144 0.000 0.332 62 S HN 0.251 8.845 8.310 0.576 0.062 1.789 63 T N 1.351 115.829 114.554 -0.125 0.000 3.023 63 T HA -0.229 3.637 4.350 -0.807 0.000 0.266 63 T C 1.644 176.129 174.700 -0.358 0.000 1.093 63 T CA 3.233 64.995 62.100 -0.563 0.000 1.129 63 T CB -0.283 68.071 68.868 -0.856 0.000 0.899 63 T HN 0.480 8.715 8.240 -0.008 0.000 0.491 64 T N 2.958 117.388 114.554 -0.206 0.000 2.665 64 T HA -0.373 3.879 4.350 -0.163 0.000 0.268 64 T C 2.028 176.551 174.700 -0.295 0.000 1.035 64 T CA 4.480 66.460 62.100 -0.200 0.000 1.151 64 T CB -0.250 68.528 68.868 -0.150 0.000 0.862 64 T HN -0.090 8.040 8.240 -0.132 0.030 0.438 65 G N -0.399 108.117 108.800 -0.472 0.000 2.408 65 G HA2 -0.076 3.553 3.960 -0.552 0.000 0.213 65 G HA3 -0.076 2.719 3.960 -1.941 0.000 0.213 65 G C 1.352 176.098 174.900 -0.257 0.000 1.177 65 G CA 1.354 46.013 45.100 -0.735 0.000 0.802 65 G HN -0.656 7.387 8.290 -0.410 0.001 0.533 66 I N 0.876 121.371 120.570 -0.125 0.000 2.226 66 I HA -0.440 3.719 4.170 -0.019 0.000 0.245 66 I C 1.263 177.201 176.117 -0.297 0.000 1.100 66 I CA 1.030 62.238 61.300 -0.153 0.000 1.374 66 I CB -1.263 36.591 38.000 -0.243 0.000 1.057 66 I HN -0.864 7.291 8.210 -0.091 0.000 0.413 67 D N 0.043 120.216 120.400 -0.378 0.000 2.127 67 D HA -0.502 3.932 4.640 -0.343 0.000 0.190 67 D C 1.669 177.838 176.300 -0.220 0.000 1.000 67 D CA 4.084 57.895 54.000 -0.315 0.000 0.839 67 D CB 0.110 40.754 40.800 -0.259 0.000 0.955 67 D HN 0.356 8.346 8.370 -0.423 0.126 0.446 68 Q N -1.880 117.812 119.800 -0.179 0.000 2.181 68 Q HA -0.289 3.974 4.340 -0.129 0.000 0.205 68 Q C 1.664 177.596 176.000 -0.115 0.000 0.980 68 Q CA 2.634 58.357 55.803 -0.133 0.000 0.862 68 Q CB 0.104 28.775 28.738 -0.112 0.000 0.905 68 Q HN -0.439 7.715 8.270 -0.192 0.000 0.429 69 L N -1.844 119.311 121.223 -0.113 0.000 2.062 69 L HA -0.074 4.233 4.340 -0.055 0.000 0.202 69 L C 1.363 178.173 176.870 -0.100 0.000 1.079 69 L CA 1.881 56.675 54.840 -0.077 0.000 0.755 69 L CB 0.264 42.304 42.059 -0.032 0.000 0.913 69 L HN -0.780 7.235 8.230 -0.133 0.136 0.445 70 G N -3.271 105.432 108.800 -0.162 0.000 2.439 70 G HA2 -0.038 3.861 3.960 -0.102 0.000 0.212 70 G HA3 -0.038 3.766 3.960 -0.260 0.000 0.212 70 G C 1.470 176.272 174.900 -0.164 0.000 1.199 70 G CA 1.434 46.432 45.100 -0.171 0.000 0.807 70 G HN 0.410 8.465 8.290 -0.205 0.111 0.537 71 L N 2.736 123.831 121.223 -0.214 0.000 2.189 71 L HA -0.268 3.922 4.340 -0.249 0.000 0.214 71 L C 1.885 178.596 176.870 -0.265 0.000 1.097 71 L CA 1.760 56.438 54.840 -0.270 0.000 0.764 71 L CB -1.034 40.826 42.059 -0.331 0.000 0.900 71 L HN -0.444 7.573 8.230 -0.245 0.066 0.436 72 S N 0.416 116.005 115.700 -0.185 0.000 2.420 72 S HA -0.418 3.960 4.470 -0.154 0.000 0.237 72 S C 1.685 176.214 174.600 -0.119 0.000 1.023 72 S CA 3.377 61.492 58.200 -0.141 0.000 0.991 72 S CB -0.223 62.918 63.200 -0.099 0.000 0.792 72 S HN -0.380 7.788 8.310 -0.169 0.041 0.488 73 M N 0.029 119.566 119.600 -0.103 0.000 2.192 73 M HA -0.418 4.032 4.480 -0.051 0.000 0.259 73 M C 1.765 178.020 176.300 -0.075 0.000 1.071 73 M CA 3.068 58.330 55.300 -0.064 0.000 1.082 73 M CB -0.571 32.015 32.600 -0.023 0.000 1.373 73 M HN -0.008 8.062 8.290 -0.110 0.154 0.408 74 L N -0.126 121.024 121.223 -0.121 0.000 2.005 74 L HA -0.316 3.987 4.340 -0.061 0.000 0.207 74 L C 1.135 177.953 176.870 -0.087 0.000 1.072 74 L CA 3.698 58.474 54.840 -0.107 0.000 0.744 74 L CB -0.117 41.829 42.059 -0.189 0.000 0.895 74 L HN -0.090 7.894 8.230 -0.176 0.140 0.433 75 Q N -2.666 117.073 119.800 -0.100 0.000 2.197 75 Q HA -0.274 4.034 4.340 -0.054 0.000 0.207 75 Q C 2.014 177.976 176.000 -0.063 0.000 0.984 75 Q CA 2.610 58.370 55.803 -0.070 0.000 0.869 75 Q CB -0.358 28.337 28.738 -0.071 0.000 0.906 75 Q HN -0.446 7.742 8.270 -0.138 0.000 0.426 76 V N -3.597 116.276 119.914 -0.068 0.000 2.992 76 V HA -0.043 4.043 4.120 -0.058 0.000 0.250 76 V C 0.434 176.482 176.094 -0.075 0.000 1.090 76 V CA 0.615 62.877 62.300 -0.063 0.000 1.101 76 V CB 0.342 32.131 31.823 -0.056 0.000 0.743 76 V HN -0.559 7.466 8.190 -0.075 0.121 0.468 77 S N -1.170 114.481 115.700 -0.083 0.000 2.596 77 S HA 0.070 4.461 4.470 -0.131 0.000 0.248 77 S C 0.838 175.365 174.600 -0.121 0.000 1.162 77 S CA -1.641 56.491 58.200 -0.114 0.000 1.185 77 S CB -0.620 62.516 63.200 -0.107 0.000 0.833 77 S HN -0.135 7.923 8.310 -0.075 0.207 0.472 78 G N 0.639 109.381 108.800 -0.097 0.000 2.443 78 G HA2 -0.158 3.761 3.960 -0.069 0.000 0.219 78 G HA3 -0.158 3.761 3.960 -0.068 0.000 0.219 78 G C -0.198 174.636 174.900 -0.111 0.000 1.131 78 G CA 0.640 45.690 45.100 -0.085 0.000 0.775 78 G HN 0.128 8.268 8.290 -0.087 0.097 0.547 79 D N -1.781 118.534 120.400 -0.141 0.000 2.484 79 D HA 0.031 4.543 4.640 -0.213 0.000 0.223 79 D C -1.042 175.148 176.300 -0.184 0.000 1.350 79 D CA 0.691 54.590 54.000 -0.168 0.000 0.940 79 D CB -0.249 40.481 40.800 -0.117 0.000 1.525 79 D HN -0.493 7.768 8.370 -0.137 0.027 0.504 80 G N 0.750 109.393 108.800 -0.261 0.000 3.234 80 G HA2 0.436 4.293 3.960 -0.170 0.000 0.159 80 G HA3 0.436 4.258 3.960 -0.229 0.000 0.159 80 G C -1.122 173.609 174.900 -0.282 0.000 1.175 80 G CA 0.023 44.982 45.100 -0.235 0.000 0.900 80 G HN 0.272 8.354 8.290 -0.347 0.000 0.621 81 N N 1.358 119.908 118.700 -0.251 0.000 2.623 81 N HA 0.212 4.795 4.740 -0.261 0.000 0.256 81 N C -0.719 174.663 175.510 -0.213 0.000 1.045 81 N CA -0.482 52.437 53.050 -0.219 0.000 0.863 81 N CB 0.183 38.603 38.487 -0.112 0.000 1.182 81 N HN -0.008 8.247 8.380 -0.210 0.000 0.523 82 M N 0.403 119.794 119.600 -0.348 0.000 3.988 82 M HA -0.332 4.087 4.480 -0.102 0.000 0.157 82 M C -1.471 174.780 176.300 -0.082 0.000 1.524 82 M CA 0.933 56.164 55.300 -0.115 0.000 1.079 82 M CB -0.843 31.850 32.600 0.156 0.000 1.342 82 M HN 0.414 8.371 8.290 -0.555 0.000 0.256 83 N N 1.391 119.945 118.700 -0.244 0.000 2.598 83 N HA 0.309 5.089 4.740 0.067 0.000 0.309 83 N C 0.281 175.992 175.510 0.336 0.000 1.645 83 N CA -0.413 52.633 53.050 -0.007 0.000 0.936 83 N CB 0.466 38.860 38.487 -0.155 0.000 1.323 83 N HN 0.113 7.989 8.380 -0.839 0.000 0.497 84 W N -0.003 121.646 121.300 0.582 0.000 2.313 84 W HA -0.370 4.646 4.660 0.594 0.000 0.293 84 W C 1.518 178.204 176.519 0.279 0.000 1.216 84 W CA 2.923 60.552 57.345 0.473 0.000 1.223 84 W CB -0.248 29.419 29.460 0.345 0.000 1.138 84 W HN 0.181 8.661 8.180 0.500 0.000 0.535 85 G N -2.857 106.188 108.800 0.408 0.000 2.450 85 G HA2 -0.430 3.656 3.960 0.211 0.000 0.220 85 G HA3 -0.430 3.634 3.960 0.174 0.000 0.220 85 G C 1.472 176.509 174.900 0.228 0.000 1.130 85 G CA 1.666 46.912 45.100 0.244 0.000 0.760 85 G HN 0.294 8.789 8.290 0.383 0.024 0.557 86 R N 1.917 122.554 120.500 0.228 0.000 2.092 86 R HA -0.320 4.092 4.340 0.121 0.000 0.226 86 R C 2.764 179.202 176.300 0.230 0.000 1.140 86 R CA 2.124 58.328 56.100 0.173 0.000 0.910 86 R CB -1.152 29.216 30.300 0.114 0.000 0.822 86 R HN 0.038 8.320 8.270 0.243 0.134 0.433 87 A N 0.311 123.333 122.820 0.336 0.000 1.986 87 A HA -0.250 4.249 4.320 0.298 0.000 0.220 87 A C 2.030 179.830 177.584 0.360 0.000 1.171 87 A CA 2.787 55.052 52.037 0.380 0.000 0.640 87 A CB -0.688 18.638 19.000 0.543 0.000 0.811 87 A HN -0.434 7.947 8.150 0.384 0.000 0.451 88 L N -2.020 119.436 121.223 0.389 0.000 2.141 88 L HA -0.312 4.244 4.340 0.359 0.000 0.209 88 L C 1.528 178.544 176.870 0.244 0.000 1.094 88 L CA 2.796 57.834 54.840 0.331 0.000 0.763 88 L CB -0.457 41.785 42.059 0.306 0.000 0.908 88 L HN 0.163 8.634 8.230 0.441 0.023 0.437 89 A N -0.076 122.873 122.820 0.214 0.000 1.865 89 A HA -0.334 4.126 4.320 0.233 0.000 0.217 89 A C 2.206 179.889 177.584 0.165 0.000 1.191 89 A CA 3.120 55.271 52.037 0.189 0.000 0.623 89 A CB -1.069 18.010 19.000 0.132 0.000 0.826 89 A HN 0.100 8.231 8.150 0.222 0.151 0.444 90 I N -2.617 118.020 120.570 0.112 0.000 2.617 90 I HA -0.324 3.840 4.170 -0.010 0.000 0.256 90 I C 1.446 177.603 176.117 0.066 0.000 1.167 90 I CA 2.343 63.684 61.300 0.069 0.000 1.469 90 I CB 0.286 38.325 38.000 0.064 0.000 1.098 90 I HN -0.821 7.466 8.210 0.128 0.000 0.436 91 L N -0.158 121.105 121.223 0.066 0.000 1.961 91 L HA -0.437 3.754 4.340 -0.247 0.000 0.209 91 L C 1.839 178.420 176.870 -0.482 0.000 1.075 91 L CA 3.763 58.532 54.840 -0.118 0.000 0.749 91 L CB -0.322 41.893 42.059 0.261 0.000 0.890 91 L HN 0.020 8.270 8.230 0.157 0.074 0.433 92 T N 0.554 115.085 114.554 -0.039 0.000 2.699 92 T HA -0.489 3.909 4.350 0.079 0.000 0.268 92 T C 1.413 176.067 174.700 -0.077 0.000 1.036 92 T CA 5.301 67.422 62.100 0.035 0.000 1.147 92 T CB -0.164 68.834 68.868 0.217 0.000 0.862 92 T HN 0.131 8.336 8.240 0.126 0.111 0.446 93 F N 1.285 121.097 119.950 -0.230 0.000 2.120 93 F HA -0.418 3.673 4.527 -0.727 0.000 0.300 93 F C 1.362 176.948 175.800 -0.357 0.000 1.095 93 F CA 3.415 61.164 58.000 -0.418 0.000 1.249 93 F CB -0.291 38.520 39.000 -0.316 0.000 0.995 93 F HN -0.474 7.903 8.300 0.141 0.007 0.480 94 G N -3.481 105.147 108.800 -0.286 0.000 2.440 94 G HA2 -0.495 3.300 3.960 -0.274 0.000 0.218 94 G HA3 -0.495 3.117 3.960 -0.580 0.000 0.218 94 G C 1.083 175.765 174.900 -0.363 0.000 1.154 94 G CA 2.300 47.149 45.100 -0.419 0.000 0.767 94 G HN -0.072 7.961 8.290 -0.243 0.112 0.552 95 S N 2.945 118.447 115.700 -0.331 0.000 2.345 95 S HA -0.287 4.333 4.470 0.251 0.000 0.220 95 S C 1.714 176.298 174.600 -0.027 0.000 1.031 95 S CA 2.765 61.017 58.200 0.087 0.000 0.996 95 S CB 0.066 63.461 63.200 0.325 0.000 0.882 95 S HN -0.633 7.215 8.310 -0.609 0.096 0.445 96 F N 2.783 122.602 119.950 -0.217 0.000 2.046 96 F HA -0.331 4.144 4.527 -0.086 0.000 0.297 96 F C 2.029 177.621 175.800 -0.346 0.000 1.123 96 F CA 3.682 61.546 58.000 -0.227 0.000 1.199 96 F CB 0.295 39.142 39.000 -0.255 0.000 0.972 96 F HN -0.303 8.016 8.300 0.031 0.000 0.474 97 V N -3.108 116.577 119.914 -0.382 0.000 2.392 97 V HA -0.576 3.329 4.120 -0.359 0.000 0.249 97 V C 1.343 177.236 176.094 -0.334 0.000 1.059 97 V CA 3.762 65.743 62.300 -0.532 0.000 1.051 97 V CB -0.323 30.823 31.823 -1.128 0.000 0.658 97 V HN 0.334 8.057 8.190 -0.606 0.104 0.455 98 A N -1.875 120.790 122.820 -0.258 0.000 1.948 98 A HA -0.373 3.874 4.320 -0.123 0.000 0.220 98 A C 1.939 179.454 177.584 -0.115 0.000 1.177 98 A CA 3.010 54.965 52.037 -0.136 0.000 0.636 98 A CB -0.675 18.295 19.000 -0.050 0.000 0.815 98 A HN -0.024 7.751 8.150 -0.284 0.204 0.449 99 Q N -3.371 116.333 119.800 -0.160 0.000 2.119 99 Q HA -0.247 4.028 4.340 -0.108 0.000 0.201 99 Q C 2.724 178.656 176.000 -0.113 0.000 0.972 99 Q CA 2.542 58.252 55.803 -0.154 0.000 0.847 99 Q CB 0.069 28.657 28.738 -0.251 0.000 0.903 99 Q HN -0.448 7.585 8.270 -0.205 0.114 0.433 100 K N -0.215 120.118 120.400 -0.112 0.000 2.487 100 K HA -0.083 4.253 4.320 0.026 0.000 0.192 100 K C 1.854 178.522 176.600 0.114 0.000 1.027 100 K CA 1.104 57.406 56.287 0.025 0.000 1.054 100 K CB -0.374 32.198 32.500 0.120 0.000 0.824 100 K HN -0.724 7.319 8.250 -0.181 0.098 0.510 101 L N -2.474 118.759 121.223 0.015 0.000 2.446 101 L HA 0.097 4.693 4.340 0.180 -0.149 0.219 101 L C 0.639 177.541 176.870 0.053 0.000 1.116 101 L CA -0.138 54.737 54.840 0.058 0.000 0.844 101 L CB -0.614 41.432 42.059 -0.021 0.000 0.970 101 L HN -0.182 7.815 8.230 -0.055 0.199 0.457 102 S N -0.947 114.765 115.700 0.021 0.000 2.420 102 S HA -0.332 4.142 4.470 0.007 0.000 0.237 102 S C 1.024 175.633 174.600 0.015 0.000 1.023 102 S CA 2.485 60.690 58.200 0.010 0.000 0.991 102 S CB 0.019 63.215 63.200 -0.006 0.000 0.792 102 S HN -0.420 7.854 8.310 0.004 0.038 0.488 103 N N -1.539 117.178 118.700 0.029 0.000 2.414 103 N HA 0.098 4.835 4.740 -0.005 0.000 0.177 103 N C -1.160 174.342 175.510 -0.013 0.000 1.062 103 N CA 0.805 53.859 53.050 0.006 0.000 0.890 103 N CB 0.933 39.419 38.487 -0.001 0.000 1.070 103 N HN -0.322 8.053 8.380 0.053 0.037 0.454 104 E N -1.355 118.874 120.200 0.048 0.000 2.402 104 E HA 0.522 4.763 4.350 -0.182 0.000 0.244 104 E C -1.821 174.840 176.600 0.101 0.000 0.945 104 E CA -3.330 53.069 56.400 -0.003 0.000 0.774 104 E CB 0.682 30.415 29.700 0.055 0.000 1.296 104 E HN -0.536 7.798 8.360 0.122 0.099 0.414 105 P HA 0.037 4.519 4.420 0.104 0.000 0.242 105 P C 0.385 177.838 177.300 0.255 0.000 1.197 105 P CA 1.017 64.192 63.100 0.125 0.000 0.765 105 P CB 0.260 32.024 31.700 0.107 0.000 0.936 106 H N -1.029 118.182 119.070 0.236 0.000 2.289 106 H HA -0.312 4.364 4.556 0.201 0.000 0.294 106 H C 2.364 177.873 175.328 0.301 0.000 1.095 106 H CA 2.800 59.001 56.048 0.255 0.000 1.256 106 H CB -0.301 29.639 29.762 0.297 0.000 1.359 106 H HN 0.041 8.294 8.280 0.082 0.076 0.487 107 L N -4.013 117.470 121.223 0.433 0.000 2.291 107 L HA -0.157 4.603 4.340 0.699 0.000 0.214 107 L C 1.199 178.276 176.870 0.346 0.000 1.120 107 L CA 1.750 56.862 54.840 0.453 0.000 0.799 107 L CB -0.424 41.657 42.059 0.036 0.000 0.925 107 L HN -0.310 8.181 8.230 0.435 0.000 0.446 108 R N -1.034 119.565 120.500 0.164 0.000 2.193 108 R HA -0.283 4.029 4.340 -0.047 0.000 0.213 108 R C 1.480 177.805 176.300 0.042 0.000 1.055 108 R CA 2.547 58.671 56.100 0.041 0.000 0.995 108 R CB -0.392 29.932 30.300 0.041 0.000 0.893 108 R HN -0.107 8.119 8.270 0.189 0.158 0.459 109 D N -0.399 120.092 120.400 0.153 0.000 2.091 109 D HA -0.243 4.453 4.640 0.093 0.000 0.199 109 D C 1.858 178.238 176.300 0.134 0.000 0.980 109 D CA 3.426 57.512 54.000 0.143 0.000 0.831 109 D CB 0.262 41.175 40.800 0.189 0.000 0.987 109 D HN -0.352 8.013 8.370 0.239 0.149 0.460 110 F N -0.920 119.090 119.950 0.101 0.000 2.146 110 F HA -0.273 4.306 4.527 0.088 0.000 0.298 110 F C 0.943 176.810 175.800 0.112 0.000 1.096 110 F CA 2.119 60.178 58.000 0.099 0.000 1.275 110 F CB -1.045 38.013 39.000 0.097 0.000 1.008 110 F HN -0.918 7.694 8.300 0.520 0.000 0.480 111 A N -1.492 120.552 122.820 -1.293 0.000 1.997 111 A HA -0.331 3.229 4.320 -1.267 0.000 0.221 111 A C 1.300 178.702 177.584 -0.302 0.000 1.172 111 A CA 2.549 54.002 52.037 -0.974 0.000 0.645 111 A CB -0.707 17.907 19.000 -0.643 0.000 0.813 111 A HN -0.503 6.899 8.150 -1.247 0.000 0.454 112 L N -4.037 117.093 121.223 -0.156 0.000 2.127 112 L HA -0.115 4.220 4.340 -0.008 0.000 0.203 112 L C 1.276 178.153 176.870 0.011 0.000 1.080 112 L CA 2.006 56.828 54.840 -0.030 0.000 0.768 112 L CB 0.373 42.431 42.059 -0.001 0.000 0.924 112 L HN -0.852 7.141 8.230 -0.164 0.138 0.444 113 A N -5.450 117.388 122.820 0.030 0.000 2.251 113 A HA -0.038 4.309 4.320 0.044 0.000 0.209 113 A C 0.265 177.897 177.584 0.081 0.000 1.187 113 A CA 1.390 53.462 52.037 0.059 0.000 0.823 113 A CB 0.226 19.272 19.000 0.077 0.000 0.846 113 A HN -0.723 7.368 8.150 0.026 0.074 0.486 114 V N -2.724 117.258 119.914 0.113 0.000 3.177 114 V HA -0.136 4.064 4.120 0.133 0.000 0.219 114 V C 1.048 177.295 176.094 0.255 0.000 1.344 114 V CA 1.025 63.469 62.300 0.240 0.000 1.324 114 V CB 1.205 33.348 31.823 0.534 0.000 1.165 114 V HN 0.271 8.419 8.190 0.042 0.067 0.510 115 L N 1.024 122.326 121.223 0.131 0.000 1.978 115 L HA -0.230 4.240 4.340 0.218 0.000 0.218 115 L C -1.041 175.974 176.870 0.241 0.000 1.075 115 L CA 5.934 60.871 54.840 0.162 0.000 0.767 115 L CB -2.247 39.842 42.059 0.050 0.000 0.890 115 L HN -0.629 7.483 8.230 -0.029 0.100 0.434 116 P HA -0.250 4.345 4.420 0.291 0.000 0.214 116 P C 0.940 178.427 177.300 0.311 0.000 1.162 116 P CA 2.662 65.909 63.100 0.244 0.000 0.879 116 P CB -1.050 30.745 31.700 0.160 0.000 0.786 117 A N -1.584 121.365 122.820 0.215 0.000 1.865 117 A HA -0.250 4.327 4.320 0.428 0.000 0.217 117 A C 2.533 180.149 177.584 0.053 0.000 1.191 117 A CA 2.959 55.102 52.037 0.177 0.000 0.623 117 A CB -0.726 18.240 19.000 -0.056 0.000 0.826 117 A HN 0.035 8.272 8.150 0.145 0.000 0.444 118 Y N -2.193 118.176 120.300 0.115 0.000 2.373 118 Y HA -0.290 4.246 4.550 -0.023 0.000 0.293 118 Y C 2.320 178.285 175.900 0.108 0.000 1.129 118 Y CA 2.156 60.291 58.100 0.059 0.000 1.226 118 Y CB -0.766 37.745 38.460 0.086 0.000 1.000 118 Y HN 0.332 8.592 8.280 0.147 0.107 0.549 119 A N 1.400 124.438 122.820 0.363 0.000 1.851 119 A HA -0.389 4.161 4.320 0.384 0.000 0.216 119 A C 1.416 179.253 177.584 0.421 0.000 1.195 119 A CA 3.174 55.450 52.037 0.399 0.000 0.622 119 A CB -0.666 18.595 19.000 0.435 0.000 0.831 119 A HN 0.126 8.281 8.150 0.360 0.210 0.444 120 Y N -3.299 117.158 120.300 0.261 0.000 2.365 120 Y HA -0.249 4.509 4.550 0.347 0.000 0.293 120 Y C 1.516 177.521 175.900 0.176 0.000 1.119 120 Y CA 1.189 59.413 58.100 0.207 0.000 1.203 120 Y CB -0.498 37.955 38.460 -0.011 0.000 1.026 120 Y HN -0.646 7.982 8.280 0.579 0.000 0.549 121 E N 1.837 121.537 120.200 -0.834 0.000 2.038 121 E HA -0.469 3.336 4.350 -0.909 0.000 0.195 121 E C 1.864 178.374 176.600 -0.150 0.000 1.000 121 E CA 2.925 58.925 56.400 -0.667 0.000 0.803 121 E CB -0.469 28.943 29.700 -0.481 0.000 0.750 121 E HN -0.238 7.700 8.360 -0.703 0.000 0.448 122 A N -2.134 120.707 122.820 0.035 0.000 1.897 122 A HA -0.196 4.149 4.320 0.042 0.000 0.215 122 A C 2.078 179.740 177.584 0.130 0.000 1.181 122 A CA 2.369 54.459 52.037 0.088 0.000 0.620 122 A CB -0.141 18.935 19.000 0.126 0.000 0.821 122 A HN -0.312 7.774 8.150 0.085 0.116 0.443 123 I N -2.759 117.977 120.570 0.277 0.000 2.151 123 I HA -0.462 4.130 4.170 0.703 0.000 0.243 123 I C 0.299 176.674 176.117 0.430 0.000 1.080 123 I CA 2.366 63.978 61.300 0.519 0.000 1.339 123 I CB 0.601 38.955 38.000 0.590 0.000 1.039 123 I HN -0.759 7.615 8.210 0.273 0.000 0.409 124 G N -3.451 105.509 108.800 0.267 0.000 2.784 124 G HA2 -0.162 3.859 3.960 0.101 0.000 0.686 124 G HA3 -0.162 3.900 3.960 0.169 0.000 0.686 124 G C -2.537 172.518 174.900 0.259 0.000 1.156 124 G CA -0.999 44.218 45.100 0.194 0.000 0.757 124 G HN -0.477 7.940 8.290 0.211 0.000 0.642 125 P HA -0.290 4.237 4.420 0.177 0.000 0.214 125 P C 1.342 178.759 177.300 0.195 0.000 1.163 125 P CA 2.167 65.370 63.100 0.172 0.000 0.883 125 P CB 0.491 32.257 31.700 0.110 0.000 0.788 126 Q N -2.231 117.669 119.800 0.167 0.000 2.020 126 Q HA -0.252 4.166 4.340 0.130 0.000 0.202 126 Q C 2.110 178.250 176.000 0.233 0.000 0.982 126 Q CA 4.152 60.050 55.803 0.160 0.000 0.838 126 Q CB -0.533 28.273 28.738 0.113 0.000 0.899 126 Q HN 0.347 8.699 8.270 0.138 0.000 0.423 127 W N -0.945 120.371 121.300 0.027 0.000 2.321 127 W HA -0.326 4.300 4.660 -0.057 0.000 0.306 127 W C 2.107 178.653 176.519 0.044 0.000 1.217 127 W CA 2.919 60.250 57.345 -0.024 0.000 1.257 127 W CB -0.460 28.934 29.460 -0.110 0.000 1.145 127 W HN -0.216 8.169 8.180 0.342 0.000 0.509 128 F N -0.678 119.322 119.950 0.082 0.000 2.149 128 F HA -0.288 4.233 4.527 -0.120 -0.065 0.294 128 F C 1.458 177.213 175.800 -0.076 0.000 1.095 128 F CA 3.018 60.996 58.000 -0.037 0.000 1.276 128 F CB 0.317 39.340 39.000 0.038 0.000 1.023 128 F HN -0.362 8.193 8.300 0.441 0.010 0.480 129 R N -2.612 118.068 120.500 0.299 0.000 2.127 129 R HA -0.336 4.127 4.340 0.206 0.000 0.238 129 R C 1.200 177.534 176.300 0.057 0.000 1.134 129 R CA 2.701 58.903 56.100 0.169 0.000 0.975 129 R CB 0.018 30.392 30.300 0.124 0.000 0.865 129 R HN 0.242 8.588 8.270 0.312 0.111 0.447 130 A N -2.903 119.939 122.820 0.036 0.000 1.884 130 A HA 0.090 4.408 4.320 -0.004 0.000 0.212 130 A C 1.359 178.895 177.584 -0.080 0.000 1.265 130 A CA 1.443 53.477 52.037 -0.004 0.000 0.626 130 A CB 0.480 19.503 19.000 0.039 0.000 0.943 130 A HN 0.061 8.239 8.150 0.078 0.019 0.466 131 R N -3.026 117.393 120.500 -0.135 0.000 2.080 131 R HA -0.070 4.202 4.340 -0.113 0.000 0.222 131 R C 1.825 177.923 176.300 -0.337 0.000 1.107 131 R CA 0.883 56.876 56.100 -0.178 0.000 0.980 131 R CB 0.885 31.051 30.300 -0.223 0.000 0.879 131 R HN -0.239 7.867 8.270 -0.116 0.095 0.439 132 G N -1.671 106.792 108.800 -0.560 0.000 2.789 132 G HA2 -0.060 3.178 3.960 -1.203 0.000 0.281 132 G HA3 -0.060 2.599 3.960 -2.164 0.002 0.281 132 G C -0.893 173.299 174.900 -1.179 0.000 0.708 132 G CA 0.623 44.948 45.100 -1.291 0.000 2.067 132 G HN -0.283 7.567 8.290 -0.440 0.176 0.554 133 G N -0.529 107.738 108.800 -0.888 0.000 4.008 133 G HA2 0.287 3.815 3.960 -0.721 0.000 0.278 133 G HA3 0.287 4.030 3.960 -0.361 0.000 0.278 133 G C -0.490 174.106 174.900 -0.507 0.000 1.021 133 G CA -0.651 44.053 45.100 -0.660 0.000 0.833 133 G HN -0.083 7.729 8.290 -0.750 0.028 0.454 134 W N -1.553 119.578 121.300 -0.283 0.000 1.154 134 W HA -0.650 3.798 4.660 -0.352 0.000 0.250 134 W C 0.769 177.142 176.519 -0.244 0.000 1.366 134 W CA 1.933 59.113 57.345 -0.275 0.000 1.730 134 W CB -1.833 27.509 29.460 -0.197 0.000 1.429 134 W HN -0.410 7.212 8.180 -0.929 0.000 0.454 135 R N 0.845 121.383 120.500 0.064 0.000 2.139 135 R HA -0.373 3.959 4.340 -0.013 0.000 0.243 135 R C 2.104 178.376 176.300 -0.047 0.000 1.145 135 R CA 3.506 59.601 56.100 -0.008 0.000 0.976 135 R CB -0.355 29.944 30.300 -0.003 0.000 0.866 135 R HN 0.225 8.513 8.270 0.122 0.055 0.449 136 G N -1.100 107.645 108.800 -0.092 0.000 2.424 136 G HA2 -0.208 3.729 3.960 -0.039 0.000 0.214 136 G HA3 -0.208 3.685 3.960 -0.112 0.000 0.214 136 G C 1.016 175.880 174.900 -0.060 0.000 1.202 136 G CA 1.578 46.630 45.100 -0.080 0.000 0.793 136 G HN 0.141 8.327 8.290 -0.128 0.028 0.534 137 L N 1.925 123.017 121.223 -0.218 0.000 2.083 137 L HA -0.366 3.896 4.340 -0.130 0.000 0.209 137 L C 2.334 179.060 176.870 -0.241 0.000 1.083 137 L CA 3.146 57.767 54.840 -0.365 0.000 0.752 137 L CB -0.435 41.051 42.059 -0.956 0.000 0.899 137 L HN -0.143 7.907 8.230 -0.301 0.000 0.433 138 K N -0.624 119.660 120.400 -0.195 0.000 2.057 138 K HA -0.323 3.914 4.320 -0.137 0.000 0.207 138 K C 1.428 178.015 176.600 -0.022 0.000 1.049 138 K CA 2.916 59.134 56.287 -0.115 0.000 0.931 138 K CB -0.083 32.352 32.500 -0.110 0.000 0.714 138 K HN 0.278 8.402 8.250 -0.188 0.013 0.440 139 A N -2.142 120.683 122.820 0.007 0.000 1.975 139 A HA -0.083 4.255 4.320 0.029 0.000 0.215 139 A C 2.048 179.711 177.584 0.132 0.000 1.170 139 A CA 2.308 54.373 52.037 0.048 0.000 0.656 139 A CB -0.207 18.814 19.000 0.034 0.000 0.821 139 A HN -0.580 7.482 8.150 -0.013 0.080 0.449 140 Y N 0.219 120.520 120.300 0.001 0.000 2.293 140 Y HA -0.205 4.368 4.550 0.038 0.000 0.291 140 Y C 1.108 177.051 175.900 0.072 0.000 1.137 140 Y CA 0.110 58.235 58.100 0.041 0.000 1.202 140 Y CB -0.219 38.273 38.460 0.053 0.000 0.990 140 Y HN 0.490 8.697 8.280 0.193 0.189 0.537 141 C N -2.632 116.684 119.300 0.027 0.000 2.403 141 C HA -0.346 3.962 4.460 -0.254 0.000 0.279 141 C C 1.336 176.278 174.990 -0.080 0.000 1.269 141 C CA 4.037 63.022 59.018 -0.055 0.000 1.774 141 C CB -0.817 27.006 27.740 0.139 0.000 1.993 141 C HN -0.065 8.222 8.230 0.125 0.019 0.496 142 T N -2.899 111.653 114.554 -0.002 0.000 3.031 142 T HA -0.066 4.277 4.350 -0.012 0.000 0.254 142 T C 1.884 176.605 174.700 0.036 0.000 1.060 142 T CA 2.025 64.130 62.100 0.008 0.000 1.135 142 T CB 0.634 69.515 68.868 0.022 0.000 0.896 142 T HN -0.793 7.337 8.240 0.038 0.132 0.472 143 Q N 2.600 122.461 119.800 0.103 0.000 2.170 143 Q HA -0.221 4.185 4.340 0.110 0.000 0.203 143 Q C 2.469 178.565 176.000 0.159 0.000 0.976 143 Q CA 3.043 58.943 55.803 0.163 0.000 0.858 143 Q CB 0.140 29.043 28.738 0.275 0.000 0.907 143 Q HN -0.586 7.674 8.270 0.130 0.088 0.433 144 V N -5.651 114.313 119.914 0.082 0.000 2.317 144 V HA -0.324 3.905 4.120 0.182 0.000 0.251 144 V C 0.228 176.341 176.094 0.032 0.000 1.065 144 V CA 2.662 64.977 62.300 0.025 0.000 1.049 144 V CB 0.178 31.872 31.823 -0.215 0.000 0.651 144 V HN -0.327 7.832 8.190 -0.014 0.023 0.450 145 L N -0.918 120.308 121.223 0.006 0.000 2.580 145 L HA 0.263 4.618 4.340 0.024 0.000 0.266 145 L C -2.008 174.869 176.870 0.011 0.000 0.955 145 L CA -0.093 54.753 54.840 0.010 0.000 0.886 145 L CB 1.511 43.565 42.059 -0.008 0.000 1.263 145 L HN -0.806 7.413 8.230 -0.010 0.005 0.406 146 T N 0.000 114.566 114.554 0.020 0.000 3.816 146 T HA 0.000 4.358 4.350 0.013 0.000 0.228 146 T CA 0.000 62.111 62.100 0.018 0.000 1.349 146 T CB 0.000 68.883 68.868 0.025 0.000 0.612 146 T HN 0.000 8.255 8.240 0.026 0.000 0.658