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 1auz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLGIDMNVKE SVLCIRLTGE LDHHTAETLK QKVTQSLEKD DIRHIVLNLE DATA SEQUENCE DLSFMDSSGL GVILGRYKQI KQIGGEMVVC AISPAVKRLF DMSGLFKIIR DATA SEQUENCE FEQSEQQALL TLGVAS 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 S HA 0.000 4.449 4.470 -0.035 0.000 0.327 1 S C 0.000 174.578 174.600 -0.036 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 2 L N 2.322 123.535 121.223 -0.018 0.000 2.781 2 L HA 0.252 4.713 4.340 0.007 -0.116 0.256 2 L C -2.171 174.702 176.870 0.005 0.000 0.930 2 L CA 0.572 55.411 54.840 -0.003 0.000 0.967 2 L CB 2.413 44.468 42.059 -0.007 0.000 1.551 2 L HN -0.025 8.196 8.230 -0.015 0.000 0.445 3 G N 4.134 112.944 108.800 0.016 0.000 2.702 3 G HA2 0.533 4.500 3.960 0.011 0.000 0.254 3 G HA3 0.533 4.508 3.960 0.019 -0.003 0.254 3 G C -2.319 172.594 174.900 0.021 0.000 1.380 3 G CA -0.793 44.317 45.100 0.017 0.000 1.042 3 G HN 0.867 9.003 8.290 0.023 0.168 0.557 4 I N -1.991 118.592 120.570 0.022 0.000 2.688 4 I HA 0.011 4.270 4.170 0.030 -0.071 0.287 4 I C -2.655 173.474 176.117 0.020 0.000 1.707 4 I CA -0.604 60.710 61.300 0.023 0.000 1.043 4 I CB 2.551 40.563 38.000 0.020 0.000 1.540 4 I HN -0.031 8.190 8.210 0.019 0.000 0.463 5 D N 8.576 128.989 120.400 0.022 0.000 2.857 5 D HA 0.381 5.030 4.640 0.015 0.000 0.227 5 D C -1.776 174.534 176.300 0.017 0.000 1.192 5 D CA -0.795 53.216 54.000 0.018 0.000 0.857 5 D CB 3.809 44.620 40.800 0.018 0.000 1.645 5 D HN -0.376 7.953 8.370 0.026 0.056 0.482 6 M N 1.973 121.581 119.600 0.013 0.000 2.386 6 M HA 0.719 5.529 4.480 0.013 -0.322 0.293 6 M C -1.510 174.795 176.300 0.008 0.000 1.120 6 M CA -0.867 54.439 55.300 0.011 0.000 0.909 6 M CB 4.784 37.390 32.600 0.010 0.000 1.661 6 M HN 0.044 8.341 8.290 0.011 0.000 0.452 7 N N 3.017 121.722 118.700 0.007 0.000 2.277 7 N HA 0.314 5.057 4.740 0.005 0.000 0.286 7 N C -2.819 172.694 175.510 0.005 0.000 1.140 7 N CA -0.642 52.412 53.050 0.006 0.000 0.799 7 N CB 4.341 42.831 38.487 0.005 0.000 1.596 7 N HN 0.904 9.245 8.380 0.008 0.044 0.473 8 V N 2.682 122.598 119.914 0.004 0.000 2.495 8 V HA 0.693 4.991 4.120 0.006 -0.174 0.298 8 V C -1.036 175.061 176.094 0.006 0.000 1.031 8 V CA -1.878 60.424 62.300 0.003 0.000 0.871 8 V CB 2.618 34.440 31.823 -0.002 0.000 0.988 8 V HN 0.382 8.574 8.190 0.003 0.000 0.432 9 K N 6.906 127.313 120.400 0.012 0.000 2.640 9 K HA 0.316 4.642 4.320 0.009 0.000 0.245 9 K C -0.215 176.401 176.600 0.026 0.000 0.962 9 K CA -1.258 55.038 56.287 0.015 0.000 0.896 9 K CB 0.770 33.278 32.500 0.014 0.000 1.147 9 K HN 0.620 8.844 8.250 0.018 0.037 0.445 10 E N 4.942 125.151 120.200 0.015 0.000 4.570 10 E HA -0.501 3.853 4.350 0.006 0.000 0.259 10 E C -0.558 176.042 176.600 -0.000 0.000 0.782 10 E CA 2.457 58.867 56.400 0.016 0.000 1.422 10 E CB -0.529 29.194 29.700 0.038 0.000 1.734 10 E HN 1.009 9.373 8.360 0.008 0.000 0.390 11 S N -7.544 108.157 115.700 0.001 0.000 4.530 11 S HA -0.097 4.339 4.470 -0.058 0.000 0.055 11 S C -1.265 173.321 174.600 -0.023 0.000 0.852 11 S CA 0.061 58.225 58.200 -0.059 0.000 1.039 11 S CB 1.289 64.383 63.200 -0.176 0.000 0.509 11 S HN -0.014 8.132 8.310 0.024 0.178 0.791 12 V N 5.903 125.857 119.914 0.066 0.000 2.432 12 V HA 0.091 4.451 4.120 0.153 -0.148 0.271 12 V C -1.683 174.434 176.094 0.038 0.000 1.046 12 V CA -0.779 61.581 62.300 0.100 0.000 0.945 12 V CB 0.539 32.425 31.823 0.105 0.000 0.992 12 V HN 0.039 8.139 8.190 0.070 0.132 0.471 13 L N 8.716 129.956 121.223 0.028 0.000 2.302 13 L HA 0.576 5.142 4.340 0.009 -0.220 0.285 13 L C -0.302 176.575 176.870 0.011 0.000 1.090 13 L CA -1.493 53.354 54.840 0.013 0.000 0.866 13 L CB -1.731 40.332 42.059 0.006 0.000 1.244 13 L HN 1.431 9.544 8.230 0.037 0.139 0.435 14 C N 3.376 122.681 119.300 0.008 0.000 2.632 14 C HA 0.005 4.552 4.460 -0.001 -0.087 0.415 14 C C -0.342 174.653 174.990 0.009 0.000 1.332 14 C CA -0.112 58.909 59.018 0.004 0.000 1.874 14 C CB 0.379 28.120 27.740 0.002 0.000 2.596 14 C HN 1.351 9.460 8.230 0.009 0.127 0.590 15 I N 5.769 126.346 120.570 0.011 0.000 2.464 15 I HA 0.452 4.909 4.170 0.020 -0.275 0.277 15 I C -1.617 174.516 176.117 0.027 0.000 1.040 15 I CA -1.606 59.707 61.300 0.021 0.000 1.153 15 I CB 1.401 39.417 38.000 0.027 0.000 1.274 15 I HN 1.142 9.235 8.210 0.006 0.120 0.469 16 R N 6.888 127.404 120.500 0.026 0.000 2.235 16 R HA 0.293 4.897 4.340 0.036 -0.242 0.338 16 R C -1.083 175.241 176.300 0.039 0.000 1.087 16 R CA -1.061 55.059 56.100 0.032 0.000 0.948 16 R CB 0.276 30.591 30.300 0.025 0.000 1.099 16 R HN -0.030 8.137 8.270 0.022 0.116 0.483 17 L N 6.050 127.305 121.223 0.053 0.000 2.289 17 L HA 0.216 4.584 4.340 0.046 0.000 0.285 17 L C -1.318 175.588 176.870 0.061 0.000 1.049 17 L CA -0.332 54.543 54.840 0.058 0.000 0.804 17 L CB 2.133 44.236 42.059 0.072 0.000 1.195 17 L HN -0.264 8.003 8.230 0.062 0.000 0.428 18 T N -0.164 114.419 114.554 0.049 0.000 2.906 18 T HA 0.327 4.712 4.350 0.058 0.000 0.302 18 T C -0.859 173.865 174.700 0.041 0.000 1.002 18 T CA -1.834 60.294 62.100 0.047 0.000 0.988 18 T CB 1.213 70.103 68.868 0.037 0.000 0.972 18 T HN 0.159 8.316 8.240 0.041 0.107 0.447 19 G N 5.248 114.077 108.800 0.049 0.000 2.251 19 G HA2 -0.045 3.932 3.960 0.028 0.000 0.058 19 G HA3 -0.045 3.928 3.960 0.023 0.000 0.058 19 G C -2.911 172.022 174.900 0.055 0.000 0.922 19 G CA 1.104 46.226 45.100 0.037 0.000 1.133 19 G HN -0.165 8.163 8.290 0.063 0.000 0.410 20 E N 0.935 121.158 120.200 0.039 0.000 2.299 20 E HA 0.397 4.830 4.350 0.138 0.000 0.265 20 E C -1.585 175.081 176.600 0.111 0.000 0.911 20 E CA -1.797 54.642 56.400 0.065 0.000 0.789 20 E CB 3.278 32.928 29.700 -0.083 0.000 1.246 20 E HN -0.350 8.018 8.360 0.014 0.000 0.427 21 L N 3.774 125.161 121.223 0.273 0.000 2.445 21 L HA 0.480 4.928 4.340 0.181 0.000 0.252 21 L C -1.449 175.693 176.870 0.454 0.000 1.105 21 L CA -2.273 52.743 54.840 0.293 0.000 0.943 21 L CB -0.447 41.768 42.059 0.259 0.000 1.277 21 L HN 0.180 8.768 8.230 0.477 -0.071 0.465 22 D N 0.483 121.001 120.400 0.196 0.000 2.559 22 D HA 0.504 5.479 4.640 0.559 0.000 0.250 22 D C 0.747 177.118 176.300 0.119 0.000 1.135 22 D CA -1.756 52.378 54.000 0.223 0.000 0.955 22 D CB 2.407 43.046 40.800 -0.269 0.000 1.442 22 D HN 0.329 8.740 8.370 0.069 0.000 0.471 23 H N -1.314 117.811 119.070 0.091 0.000 2.496 23 H HA -0.331 4.231 4.556 0.010 0.000 0.296 23 H C -0.167 175.105 175.328 -0.094 0.000 1.107 23 H CA 3.218 59.257 56.048 -0.014 0.000 1.263 23 H CB -0.126 29.599 29.762 -0.062 0.000 1.369 23 H HN 0.212 8.736 8.280 0.406 0.000 0.541 24 H N -2.881 115.814 119.070 -0.626 0.000 2.355 24 H HA -0.038 4.299 4.556 -0.594 -0.138 0.303 24 H C 1.698 176.889 175.328 -0.229 0.000 1.061 24 H CA 3.412 59.145 56.048 -0.525 0.000 1.368 24 H CB 0.445 29.917 29.762 -0.483 0.000 1.412 24 H HN -0.086 7.977 8.280 -0.282 0.048 0.523 25 T N -1.765 112.768 114.554 -0.036 0.000 2.978 25 T HA -0.155 4.189 4.350 -0.009 0.000 0.262 25 T C 1.349 176.061 174.700 0.020 0.000 1.063 25 T CA 2.578 64.674 62.100 -0.006 0.000 1.140 25 T CB -0.099 68.770 68.868 0.002 0.000 0.886 25 T HN -0.724 7.416 8.240 -0.044 0.074 0.470 26 A N 0.638 123.478 122.820 0.034 0.000 2.121 26 A HA -0.280 4.087 4.320 0.078 0.000 0.218 26 A C 1.507 179.112 177.584 0.035 0.000 1.154 26 A CA 2.410 54.483 52.037 0.061 0.000 0.679 26 A CB -0.575 18.482 19.000 0.094 0.000 0.795 26 A HN 0.951 8.967 8.150 0.030 0.152 0.458 27 E N -2.395 117.803 120.200 -0.003 0.000 2.047 27 E HA -0.315 4.038 4.350 0.004 0.000 0.191 27 E C 2.141 178.745 176.600 0.007 0.000 0.987 27 E CA 3.590 59.985 56.400 -0.009 0.000 0.799 27 E CB -0.570 29.100 29.700 -0.051 0.000 0.752 27 E HN -0.465 7.707 8.360 -0.033 0.167 0.449 28 T N 0.862 115.421 114.554 0.008 0.000 2.653 28 T HA -0.327 4.030 4.350 0.010 0.000 0.268 28 T C 2.122 176.837 174.700 0.025 0.000 1.035 28 T CA 3.950 66.059 62.100 0.015 0.000 1.154 28 T CB -0.195 68.683 68.868 0.017 0.000 0.862 28 T HN -0.647 7.594 8.240 0.002 0.000 0.441 29 L N -1.344 119.900 121.223 0.036 0.000 2.201 29 L HA -0.074 4.290 4.340 0.041 0.000 0.212 29 L C 1.070 177.965 176.870 0.041 0.000 1.105 29 L CA 2.160 57.027 54.840 0.045 0.000 0.775 29 L CB -0.735 41.363 42.059 0.064 0.000 0.913 29 L HN -0.504 7.753 8.230 0.039 -0.004 0.440 30 K N -1.817 118.604 120.400 0.036 0.000 2.089 30 K HA -0.416 3.927 4.320 0.040 0.000 0.210 30 K C 2.693 179.310 176.600 0.027 0.000 1.048 30 K CA 3.311 59.617 56.287 0.032 0.000 0.926 30 K CB -0.555 31.960 32.500 0.025 0.000 0.714 30 K HN 0.180 8.281 8.250 0.033 0.168 0.448 31 Q N -2.842 116.972 119.800 0.022 0.000 2.119 31 Q HA -0.214 4.136 4.340 0.017 0.000 0.201 31 Q C 1.375 177.387 176.000 0.020 0.000 0.972 31 Q CA 2.943 58.757 55.803 0.018 0.000 0.847 31 Q CB -0.434 28.312 28.738 0.014 0.000 0.903 31 Q HN -0.508 7.777 8.270 0.021 -0.002 0.433 32 K N -1.111 119.304 120.400 0.025 0.000 2.360 32 K HA -0.243 4.088 4.320 0.020 0.000 0.201 32 K C 1.389 178.006 176.600 0.027 0.000 1.046 32 K CA 2.738 59.040 56.287 0.025 0.000 0.945 32 K CB -0.836 31.683 32.500 0.031 0.000 0.750 32 K HN -0.721 7.430 8.250 0.027 0.116 0.464 33 V N -0.930 119.002 119.914 0.031 0.000 2.237 33 V HA -0.400 3.742 4.120 0.038 0.000 0.245 33 V C 1.772 177.881 176.094 0.024 0.000 1.046 33 V CA 4.316 66.636 62.300 0.033 0.000 1.007 33 V CB -1.103 30.742 31.823 0.036 0.000 0.638 33 V HN -0.358 7.661 8.190 0.031 0.190 0.445 34 T N 0.605 115.171 114.554 0.020 0.000 2.759 34 T HA -0.384 3.975 4.350 0.015 0.000 0.269 34 T C 1.985 176.692 174.700 0.011 0.000 1.042 34 T CA 4.036 66.145 62.100 0.014 0.000 1.140 34 T CB -0.241 68.634 68.868 0.012 0.000 0.864 34 T HN -0.432 7.820 8.240 0.020 0.000 0.455 35 Q N 0.255 120.061 119.800 0.011 0.000 2.050 35 Q HA -0.321 4.021 4.340 0.004 0.000 0.202 35 Q C 1.896 177.899 176.000 0.004 0.000 0.980 35 Q CA 3.196 59.003 55.803 0.007 0.000 0.840 35 Q CB -0.044 28.699 28.738 0.008 0.000 0.898 35 Q HN -0.605 7.598 8.270 0.014 0.075 0.424 36 S N -1.125 114.581 115.700 0.010 0.000 2.436 36 S HA -0.209 4.262 4.470 0.001 0.000 0.228 36 S C 2.278 176.881 174.600 0.006 0.000 1.014 36 S CA 2.260 60.465 58.200 0.007 0.000 0.950 36 S CB 0.134 63.343 63.200 0.016 0.000 0.784 36 S HN -0.259 7.874 8.310 0.015 0.185 0.504 37 L N -0.843 120.387 121.223 0.011 0.000 2.043 37 L HA -0.327 4.022 4.340 0.015 0.000 0.212 37 L C -0.421 176.451 176.870 0.004 0.000 1.075 37 L CA 3.065 57.911 54.840 0.011 0.000 0.752 37 L CB 0.820 42.888 42.059 0.014 0.000 0.891 37 L HN 0.248 8.252 8.230 0.014 0.234 0.432 38 E N -7.088 113.112 120.200 -0.000 0.000 2.762 38 E HA 0.075 4.419 4.350 -0.009 0.000 0.384 38 E C -1.262 175.333 176.600 -0.009 0.000 1.086 38 E CA -0.433 55.963 56.400 -0.005 0.000 0.769 38 E CB -0.045 29.653 29.700 -0.003 0.000 1.560 38 E HN -0.871 7.489 8.360 0.001 0.001 0.384 39 K N 1.341 121.733 120.400 -0.014 0.000 2.025 39 K HA -0.256 4.085 4.320 -0.011 -0.028 0.207 39 K C -0.194 176.395 176.600 -0.019 0.000 1.049 39 K CA 2.278 58.555 56.287 -0.016 0.000 0.933 39 K CB 0.526 33.013 32.500 -0.022 0.000 0.714 39 K HN 0.289 8.530 8.250 -0.016 0.000 0.438 40 D N -5.280 115.105 120.400 -0.025 0.000 2.738 40 D HA -0.105 4.524 4.640 -0.019 0.000 0.058 40 D C -0.547 175.735 176.300 -0.031 0.000 1.520 40 D CA 0.020 54.005 54.000 -0.025 0.000 0.725 40 D CB -0.254 40.530 40.800 -0.026 0.000 3.155 40 D HN -0.262 8.091 8.370 -0.029 0.000 0.211 41 D N 1.457 121.832 120.400 -0.041 0.000 1.966 41 D HA -0.051 4.566 4.640 -0.037 0.000 0.292 41 D C -0.333 175.930 176.300 -0.062 0.000 1.078 41 D CA 0.765 54.736 54.000 -0.048 0.000 0.850 41 D CB 0.927 41.694 40.800 -0.056 0.000 1.006 41 D HN -0.044 8.300 8.370 -0.044 0.000 0.362 42 I N -0.841 119.672 120.570 -0.095 0.000 2.714 42 I HA 0.152 4.263 4.170 -0.098 0.000 0.274 42 I C -1.418 174.545 176.117 -0.258 0.000 1.261 42 I CA -1.352 59.871 61.300 -0.129 0.000 1.008 42 I CB -0.053 37.890 38.000 -0.095 0.000 1.289 42 I HN -0.153 7.993 8.210 -0.107 0.000 0.529 43 R N 2.914 123.277 120.500 -0.228 0.000 2.650 43 R HA 0.004 4.108 4.340 -0.393 0.000 0.232 43 R C -1.029 175.026 176.300 -0.409 0.000 1.247 43 R CA -1.288 54.626 56.100 -0.309 0.000 1.061 43 R CB 1.037 31.256 30.300 -0.136 0.000 1.279 43 R HN 0.003 8.188 8.270 -0.141 0.000 0.549 44 H N -4.608 114.441 119.070 -0.035 0.000 2.865 44 H HA 0.353 4.875 4.556 -0.055 0.000 0.372 44 H C -0.701 174.600 175.328 -0.046 0.000 1.173 44 H CA -1.550 54.470 56.048 -0.046 0.000 1.147 44 H CB 3.949 33.683 29.762 -0.046 0.000 1.805 44 H HN 0.946 9.061 8.280 -0.065 0.126 0.553 45 I N -3.028 117.593 120.570 0.085 0.000 2.822 45 I HA 0.517 4.834 4.170 0.022 -0.134 0.312 45 I C -1.458 174.653 176.117 -0.010 0.000 1.011 45 I CA -3.010 58.300 61.300 0.017 0.000 1.105 45 I CB 1.777 39.772 38.000 -0.010 0.000 1.291 45 I HN -0.092 8.165 8.210 0.079 0.000 0.474 46 V N 1.056 120.959 119.914 -0.017 0.000 2.881 46 V HA 0.123 4.335 4.120 -0.063 -0.130 0.254 46 V C -1.410 174.664 176.094 -0.034 0.000 0.880 46 V CA -0.505 61.773 62.300 -0.037 0.000 0.926 46 V CB 1.966 33.775 31.823 -0.023 0.000 1.033 46 V HN -0.203 7.983 8.190 -0.007 0.000 0.501 47 L N 5.067 126.257 121.223 -0.054 0.000 2.418 47 L HA 0.364 4.859 4.340 -0.001 -0.155 0.265 47 L C -0.361 176.475 176.870 -0.056 0.000 1.143 47 L CA -0.705 54.114 54.840 -0.035 0.000 0.809 47 L CB 0.310 42.357 42.059 -0.020 0.000 1.124 47 L HN -0.482 7.700 8.230 -0.079 0.000 0.456 48 N N -3.277 115.425 118.700 0.003 0.000 4.296 48 N HA 0.078 5.047 4.740 0.022 -0.216 0.183 48 N C -2.199 173.353 175.510 0.069 0.000 1.159 48 N CA 0.091 53.156 53.050 0.025 0.000 0.980 48 N CB 1.894 40.382 38.487 0.002 0.000 1.621 48 N HN -0.024 8.376 8.380 0.034 0.000 0.861 49 L N 3.115 124.409 121.223 0.118 0.000 2.264 49 L HA 0.393 4.964 4.340 0.091 -0.176 0.289 49 L C 0.141 177.073 176.870 0.102 0.000 1.044 49 L CA -0.323 54.587 54.840 0.116 0.000 0.807 49 L CB 1.351 43.500 42.059 0.151 0.000 1.192 49 L HN -0.058 8.271 8.230 0.165 0.000 0.425 50 E N 4.426 124.671 120.200 0.076 0.000 2.318 50 E HA -0.023 4.368 4.350 0.067 0.000 0.193 50 E C -0.166 176.473 176.600 0.064 0.000 0.998 50 E CA 1.563 58.001 56.400 0.063 0.000 0.859 50 E CB 0.876 30.604 29.700 0.047 0.000 0.812 50 E HN 0.137 8.537 8.360 0.067 0.000 0.492 51 D N 0.207 120.648 120.400 0.069 0.000 2.863 51 D HA 0.137 4.813 4.640 0.060 0.000 0.323 51 D C -1.889 174.461 176.300 0.084 0.000 1.286 51 D CA -1.515 52.524 54.000 0.066 0.000 0.921 51 D CB -0.188 40.645 40.800 0.054 0.000 1.024 51 D HN -0.602 7.788 8.370 0.073 0.024 0.505 52 L N 2.009 123.288 121.223 0.093 0.000 2.268 52 L HA 0.178 4.592 4.340 0.123 0.000 0.289 52 L C -0.935 175.989 176.870 0.091 0.000 1.064 52 L CA -0.480 54.424 54.840 0.108 0.000 0.824 52 L CB -0.730 41.403 42.059 0.123 0.000 1.202 52 L HN -0.143 8.139 8.230 0.088 0.000 0.433 53 S N 6.596 122.362 115.700 0.109 0.000 3.517 53 S HA 0.040 4.551 4.470 0.069 0.000 0.173 53 S C 0.303 174.972 174.600 0.115 0.000 0.785 53 S CA -0.397 57.864 58.200 0.100 0.000 0.932 53 S CB 1.192 64.456 63.200 0.107 0.000 1.213 53 S HN -0.210 8.183 8.310 0.138 0.000 0.772 54 F N 2.644 122.603 119.950 0.016 0.000 2.005 54 F HA -0.263 4.266 4.527 0.003 0.000 0.297 54 F C 0.673 176.475 175.800 0.004 0.000 1.175 54 F CA 2.183 60.189 58.000 0.009 0.000 1.192 54 F CB 0.571 39.580 39.000 0.015 0.000 0.953 54 F HN -0.280 8.202 8.300 0.304 0.000 0.504 55 M N -0.210 119.525 119.600 0.224 0.000 3.892 55 M HA -0.555 4.205 4.480 0.266 -0.120 0.158 55 M C -2.040 174.047 176.300 -0.355 0.000 1.509 55 M CA 0.748 56.076 55.300 0.047 0.000 1.050 55 M CB -1.621 31.012 32.600 0.055 0.000 1.335 55 M HN 0.110 8.871 8.290 0.643 -0.084 0.336 56 D N 4.899 125.003 120.400 -0.493 0.000 2.466 56 D HA 0.275 4.574 4.640 -0.569 0.000 0.271 56 D C 0.503 176.667 176.300 -0.227 0.000 1.193 56 D CA -0.001 53.688 54.000 -0.518 0.000 1.103 56 D CB 2.461 42.900 40.800 -0.602 0.000 1.184 56 D HN -0.183 8.118 8.370 -0.114 0.000 0.593 57 S N -1.834 113.771 115.700 -0.158 0.000 2.622 57 S HA 0.164 4.522 4.470 -0.186 0.000 0.236 57 S C 0.880 175.469 174.600 -0.018 0.000 0.956 57 S CA 0.452 58.578 58.200 -0.123 0.000 0.971 57 S CB -0.369 62.753 63.200 -0.130 0.000 0.782 57 S HN 0.172 8.395 8.310 -0.145 0.000 0.468 58 S N 2.150 117.892 115.700 0.072 0.000 2.355 58 S HA 0.017 4.548 4.470 0.102 0.000 0.216 58 S C 1.234 175.903 174.600 0.115 0.000 1.037 58 S CA 2.249 60.533 58.200 0.140 0.000 0.955 58 S CB 0.355 63.724 63.200 0.280 0.000 0.877 58 S HN 0.227 8.502 8.310 0.097 0.094 0.488 59 G N 0.524 109.402 108.800 0.130 0.000 2.683 59 G HA2 0.013 4.041 3.960 0.114 0.000 0.213 59 G HA3 0.013 4.059 3.960 0.145 0.000 0.213 59 G C 0.444 175.407 174.900 0.105 0.000 1.142 59 G CA 0.496 45.670 45.100 0.122 0.000 0.793 59 G HN -0.125 8.261 8.290 0.161 0.000 0.534 60 L N 1.189 122.436 121.223 0.039 0.000 2.051 60 L HA -0.291 4.084 4.340 0.057 0.000 0.214 60 L C 1.762 178.663 176.870 0.052 0.000 1.076 60 L CA 3.407 58.239 54.840 -0.014 0.000 0.758 60 L CB -0.648 41.279 42.059 -0.220 0.000 0.890 60 L HN -0.525 7.674 8.230 0.008 0.036 0.433 61 G N -4.523 104.298 108.800 0.035 0.000 2.453 61 G HA2 -0.203 3.784 3.960 0.045 0.000 0.215 61 G HA3 -0.203 3.775 3.960 0.030 0.000 0.215 61 G C 1.064 176.010 174.900 0.077 0.000 1.147 61 G CA 1.480 46.609 45.100 0.047 0.000 0.802 61 G HN -0.342 7.963 8.290 0.022 -0.002 0.535 62 V N 3.046 123.011 119.914 0.085 0.000 2.594 62 V HA -0.356 3.811 4.120 0.078 0.000 0.253 62 V C 0.953 177.117 176.094 0.117 0.000 1.069 62 V CA 3.018 65.373 62.300 0.091 0.000 1.082 62 V CB 0.339 32.215 31.823 0.088 0.000 0.680 62 V HN -0.772 7.372 8.190 0.082 0.095 0.469 63 I N -0.818 119.842 120.570 0.150 0.000 2.703 63 I HA -0.358 3.914 4.170 0.171 0.000 0.259 63 I C 1.422 177.665 176.117 0.210 0.000 1.151 63 I CA 3.959 65.376 61.300 0.194 0.000 1.470 63 I CB 0.240 38.396 38.000 0.261 0.000 1.112 63 I HN 0.367 8.457 8.210 0.150 0.210 0.437 64 L N 0.461 121.792 121.223 0.180 0.000 2.141 64 L HA -0.282 4.165 4.340 0.178 0.000 0.209 64 L C 1.726 178.696 176.870 0.166 0.000 1.094 64 L CA 3.615 58.551 54.840 0.159 0.000 0.763 64 L CB -0.214 41.903 42.059 0.097 0.000 0.908 64 L HN -0.454 7.775 8.230 0.156 0.095 0.437 65 G N -3.335 105.542 108.800 0.130 0.000 2.432 65 G HA2 -0.319 3.700 3.960 0.098 0.000 0.219 65 G HA3 -0.319 3.693 3.960 0.088 0.000 0.219 65 G C 0.381 175.352 174.900 0.120 0.000 1.135 65 G CA 1.691 46.855 45.100 0.108 0.000 0.767 65 G HN 0.122 8.473 8.290 0.117 0.010 0.550 66 R N -0.233 120.351 120.500 0.140 0.000 2.062 66 R HA -0.174 4.217 4.340 0.085 0.000 0.229 66 R C 1.157 177.538 176.300 0.136 0.000 1.128 66 R CA 2.189 58.361 56.100 0.119 0.000 0.960 66 R CB 0.242 30.611 30.300 0.115 0.000 0.855 66 R HN -0.676 7.553 8.270 0.154 0.133 0.432 67 Y N 0.177 120.511 120.300 0.057 0.000 2.102 67 Y HA -0.453 4.121 4.550 0.041 0.000 0.280 67 Y C 1.663 177.590 175.900 0.044 0.000 1.178 67 Y CA 4.026 62.157 58.100 0.052 0.000 1.146 67 Y CB 0.137 38.639 38.460 0.070 0.000 0.968 67 Y HN -0.499 7.995 8.280 0.357 0.000 0.504 68 K N -4.445 116.094 120.400 0.233 0.000 2.522 68 K HA -0.087 4.318 4.320 0.142 0.000 0.194 68 K C 0.429 177.077 176.600 0.079 0.000 1.026 68 K CA 0.594 56.968 56.287 0.144 0.000 1.119 68 K CB -0.955 31.625 32.500 0.134 0.000 0.856 68 K HN -0.650 7.751 8.250 0.248 -0.003 0.513 69 Q N -0.700 119.138 119.800 0.064 0.000 2.481 69 Q HA 0.009 4.371 4.340 0.036 0.000 0.219 69 Q C 1.347 177.353 176.000 0.010 0.000 0.920 69 Q CA 1.868 57.693 55.803 0.037 0.000 0.915 69 Q CB 1.482 30.246 28.738 0.043 0.000 1.057 69 Q HN 0.422 8.554 8.270 0.076 0.184 0.581 70 I N 1.195 121.758 120.570 -0.011 0.000 2.761 70 I HA -0.263 3.897 4.170 -0.017 0.000 0.261 70 I C 0.705 176.795 176.117 -0.045 0.000 1.198 70 I CA 0.724 62.004 61.300 -0.033 0.000 1.482 70 I CB 0.069 38.037 38.000 -0.053 0.000 1.100 70 I HN 0.622 8.724 8.210 -0.010 0.102 0.445 71 K N -1.113 119.253 120.400 -0.056 0.000 2.044 71 K HA -0.232 4.051 4.320 -0.061 0.000 0.204 71 K C 1.549 178.144 176.600 -0.009 0.000 1.049 71 K CA 3.303 59.562 56.287 -0.047 0.000 0.945 71 K CB 0.095 32.566 32.500 -0.048 0.000 0.724 71 K HN -0.693 7.503 8.250 -0.047 0.026 0.440 72 Q N -3.330 116.474 119.800 0.007 0.000 2.437 72 Q HA -0.207 4.142 4.340 0.014 0.000 0.210 72 Q C 0.965 176.968 176.000 0.005 0.000 0.972 72 Q CA 2.214 58.025 55.803 0.013 0.000 0.903 72 Q CB -0.631 28.120 28.738 0.022 0.000 0.967 72 Q HN -0.197 8.081 8.270 0.013 0.000 0.486 73 I N -1.063 119.506 120.570 -0.001 0.000 2.400 73 I HA -0.098 4.070 4.170 -0.004 0.000 0.248 73 I C 0.342 176.453 176.117 -0.009 0.000 1.109 73 I CA 1.167 62.463 61.300 -0.006 0.000 1.425 73 I CB 1.154 39.148 38.000 -0.011 0.000 1.094 73 I HN -0.586 7.527 8.210 -0.005 0.094 0.425 74 G N -3.510 105.285 108.800 -0.007 0.000 2.165 74 G HA2 -0.184 3.776 3.960 0.001 0.000 0.144 74 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.144 74 G C -1.070 173.836 174.900 0.010 0.000 1.049 74 G CA -0.486 44.613 45.100 -0.002 0.000 0.741 74 G HN -0.779 7.418 8.290 -0.008 0.088 0.493 75 G N -0.013 108.796 108.800 0.015 0.000 3.340 75 G HA2 0.500 4.539 3.960 0.131 0.000 0.176 75 G HA3 0.500 4.517 3.960 0.096 0.000 0.176 75 G C -2.098 172.811 174.900 0.014 0.000 1.103 75 G CA -0.621 44.522 45.100 0.072 0.000 0.779 75 G HN 0.165 8.453 8.290 -0.004 0.000 0.673 76 E N -1.985 118.212 120.200 -0.004 0.000 2.392 76 E HA 0.344 4.581 4.350 -0.188 0.000 0.279 76 E C -2.450 174.026 176.600 -0.206 0.000 0.964 76 E CA -0.941 55.373 56.400 -0.144 0.000 0.777 76 E CB 3.419 33.025 29.700 -0.157 0.000 1.249 76 E HN 0.153 8.564 8.360 0.084 0.000 0.449 77 M N 1.691 121.035 119.600 -0.426 0.000 2.243 77 M HA 0.274 4.619 4.480 -0.224 0.000 0.324 77 M C -2.364 173.731 176.300 -0.342 0.000 1.031 77 M CA -0.556 54.484 55.300 -0.433 0.000 0.949 77 M CB 1.912 34.109 32.600 -0.672 0.000 1.615 77 M HN 0.282 8.204 8.290 -0.613 0.000 0.430 78 V N 2.420 122.239 119.914 -0.160 0.000 3.001 78 V HA 0.383 4.454 4.120 -0.082 0.000 0.314 78 V C -1.898 174.096 176.094 -0.167 0.000 1.099 78 V CA -2.361 59.860 62.300 -0.132 0.000 0.989 78 V CB 3.267 35.000 31.823 -0.151 0.000 1.040 78 V HN 0.241 8.353 8.190 -0.129 0.000 0.434 79 V N 2.810 122.508 119.914 -0.361 0.000 2.924 79 V HA 0.347 4.371 4.120 -0.392 -0.139 0.300 79 V C -2.426 172.861 176.094 -1.345 0.000 1.227 79 V CA -0.946 60.956 62.300 -0.663 0.000 0.954 79 V CB 3.686 35.197 31.823 -0.520 0.000 1.055 79 V HN 0.080 8.033 8.190 -0.395 0.000 0.429 80 C N 6.471 125.237 119.300 -0.890 0.000 3.301 80 C HA 0.644 4.605 4.460 -0.832 0.000 0.367 80 C C -1.217 173.842 174.990 0.115 0.000 1.980 80 C CA -2.876 55.835 59.018 -0.512 0.000 1.349 80 C CB 3.176 30.795 27.740 -0.202 0.000 2.412 80 C HN -0.056 7.893 8.230 -0.470 0.000 0.451 81 A N -2.647 120.327 122.820 0.257 0.000 3.115 81 A HA -0.266 4.155 4.320 0.169 0.000 0.255 81 A C -1.533 176.260 177.584 0.348 0.000 1.380 81 A CA 0.704 52.892 52.037 0.253 0.000 0.806 81 A CB -1.993 17.114 19.000 0.179 0.000 1.044 81 A HN 0.228 8.487 8.150 0.181 0.000 0.589 82 I N -2.234 118.596 120.570 0.432 0.000 3.191 82 I HA -0.087 4.083 4.170 -0.001 0.000 0.210 82 I C -1.242 174.928 176.117 0.088 0.000 1.343 82 I CA 0.128 61.500 61.300 0.120 0.000 0.679 82 I CB 0.791 38.735 38.000 -0.092 0.000 1.798 82 I HN -0.123 8.395 8.210 0.513 0.000 0.943 83 S N -2.830 112.897 115.700 0.045 0.000 2.645 83 S HA 0.323 4.826 4.470 0.055 0.000 0.268 83 S C -2.133 172.492 174.600 0.040 0.000 1.110 83 S CA -0.597 57.631 58.200 0.047 0.000 0.823 83 S CB 0.994 64.220 63.200 0.043 0.000 1.091 83 S HN -0.310 8.012 8.310 0.019 0.000 0.466 84 P HA 0.026 4.469 4.420 0.037 0.000 0.241 84 P C -1.450 175.858 177.300 0.014 0.000 1.191 84 P CA 1.125 64.241 63.100 0.028 0.000 0.771 84 P CB 0.196 31.910 31.700 0.023 0.000 0.929 85 A N -3.569 119.254 122.820 0.006 0.000 2.616 85 A HA 0.184 4.490 4.320 -0.024 0.000 0.294 85 A C -1.149 176.415 177.584 -0.032 0.000 1.091 85 A CA -0.303 51.724 52.037 -0.016 0.000 0.971 85 A CB -0.207 18.785 19.000 -0.014 0.000 1.222 85 A HN -0.317 7.785 8.150 0.014 0.056 0.521 86 V N -2.400 117.504 119.914 -0.017 0.000 3.193 86 V HA 0.133 4.212 4.120 -0.068 0.000 0.237 86 V C 0.776 176.873 176.094 0.006 0.000 1.447 86 V CA 0.615 62.901 62.300 -0.023 0.000 1.227 86 V CB 2.821 34.651 31.823 0.012 0.000 1.040 86 V HN -0.574 7.471 8.190 0.005 0.149 0.458 87 K N 1.636 122.067 120.400 0.052 0.000 2.439 87 K HA -0.183 4.292 4.320 0.257 0.000 0.197 87 K C 1.206 177.846 176.600 0.067 0.000 1.041 87 K CA 3.184 59.583 56.287 0.187 0.000 0.970 87 K CB -0.230 32.445 32.500 0.292 0.000 0.773 87 K HN 0.281 8.446 8.250 0.044 0.111 0.479 88 R N -0.639 119.847 120.500 -0.023 0.000 2.189 88 R HA -0.169 4.158 4.340 -0.022 0.000 0.223 88 R C 1.258 177.427 176.300 -0.218 0.000 1.092 88 R CA 2.116 58.168 56.100 -0.080 0.000 0.989 88 R CB -1.906 28.350 30.300 -0.072 0.000 0.876 88 R HN 0.079 8.358 8.270 -0.023 -0.023 0.457 89 L N -0.693 120.321 121.223 -0.349 0.000 2.017 89 L HA -0.287 3.796 4.340 -0.429 0.000 0.208 89 L C 1.828 178.247 176.870 -0.752 0.000 1.073 89 L CA 2.983 57.468 54.840 -0.591 0.000 0.745 89 L CB -0.227 41.352 42.059 -0.800 0.000 0.894 89 L HN -0.648 7.276 8.230 -0.282 0.136 0.432 90 F N -4.031 115.435 119.950 -0.807 0.000 2.569 90 F HA -0.158 3.979 4.527 -0.650 0.000 0.295 90 F C 2.051 177.379 175.800 -0.787 0.000 1.115 90 F CA 2.540 59.860 58.000 -1.133 0.000 1.450 90 F CB -0.511 36.858 39.000 -2.719 0.000 1.107 90 F HN -0.869 7.011 8.300 -0.700 0.000 0.563 91 D N 0.119 120.307 120.400 -0.352 0.000 2.183 91 D HA -0.208 4.605 4.640 0.289 0.000 0.203 91 D C 1.494 177.784 176.300 -0.017 0.000 0.969 91 D CA 3.504 57.532 54.000 0.046 0.000 0.842 91 D CB 0.203 41.072 40.800 0.114 0.000 0.957 91 D HN 0.077 7.996 8.370 -0.384 0.221 0.484 92 M N -1.985 117.551 119.600 -0.108 0.000 2.287 92 M HA -0.133 4.317 4.480 -0.050 0.000 0.266 92 M C 1.483 177.727 176.300 -0.094 0.000 1.079 92 M CA 2.385 57.630 55.300 -0.091 0.000 1.146 92 M CB 0.585 33.113 32.600 -0.120 0.000 1.374 92 M HN -0.273 7.801 8.290 -0.184 0.106 0.435 93 S N -2.075 113.538 115.700 -0.145 0.000 2.423 93 S HA -0.189 4.217 4.470 -0.107 0.000 0.231 93 S C 1.166 175.737 174.600 -0.049 0.000 1.014 93 S CA 2.089 60.218 58.200 -0.119 0.000 0.965 93 S CB 0.508 63.601 63.200 -0.178 0.000 0.785 93 S HN -0.587 7.591 8.310 -0.220 0.000 0.495 94 G N -0.199 108.594 108.800 -0.013 0.000 2.166 94 G HA2 -0.315 3.695 3.960 0.085 0.000 0.260 94 G HA3 -0.315 3.661 3.960 0.028 0.000 0.260 94 G C -0.044 174.896 174.900 0.067 0.000 0.986 94 G CA 0.984 46.111 45.100 0.045 0.000 0.683 94 G HN -0.223 8.031 8.290 -0.029 0.018 0.527 95 L N -1.571 119.687 121.223 0.058 0.000 2.728 95 L HA 0.317 4.691 4.340 0.056 0.000 0.238 95 L C 0.721 177.682 176.870 0.151 0.000 1.143 95 L CA -1.900 52.980 54.840 0.066 0.000 0.937 95 L CB -0.120 41.950 42.059 0.018 0.000 1.225 95 L HN -0.354 7.828 8.230 0.017 0.058 0.507 96 F N 2.053 122.048 119.950 0.076 0.000 2.147 96 F HA -0.483 4.135 4.527 0.152 0.000 0.301 96 F C 1.427 177.212 175.800 -0.024 0.000 1.084 96 F CA 2.825 60.871 58.000 0.076 0.000 1.268 96 F CB -0.579 38.469 39.000 0.080 0.000 1.009 96 F HN -0.530 7.878 8.300 0.287 0.065 0.486 97 K N -2.830 117.679 120.400 0.181 0.000 2.280 97 K HA -0.343 4.003 4.320 0.045 0.000 0.202 97 K C 1.397 177.980 176.600 -0.029 0.000 1.047 97 K CA 2.915 59.239 56.287 0.062 0.000 0.942 97 K CB -0.520 32.015 32.500 0.060 0.000 0.739 97 K HN 0.005 8.361 8.250 0.194 0.010 0.457 98 I N -1.908 118.597 120.570 -0.109 0.000 3.251 98 I HA -0.239 3.780 4.170 -0.253 0.000 0.277 98 I C 0.017 175.394 176.117 -1.233 0.000 1.268 98 I CA 1.967 63.044 61.300 -0.373 0.000 1.449 98 I CB 0.471 38.369 38.000 -0.170 0.000 1.083 98 I HN 0.328 8.333 8.210 -0.008 0.200 0.464 99 I N -3.305 116.866 120.570 -0.666 0.000 4.288 99 I HA 0.078 3.391 4.170 -1.428 0.000 0.331 99 I C -0.963 175.161 176.117 0.013 0.000 1.322 99 I CA -1.788 59.176 61.300 -0.561 0.000 1.149 99 I CB 1.028 39.041 38.000 0.023 0.000 1.112 99 I HN -0.176 7.721 8.210 -0.175 0.208 0.403 100 R N -0.717 119.801 120.500 0.030 0.000 2.607 100 R HA -0.444 3.890 4.340 -0.010 0.000 0.261 100 R C -2.248 174.051 176.300 -0.002 0.000 0.918 100 R CA 0.787 56.932 56.100 0.076 0.000 0.760 100 R CB -1.654 28.772 30.300 0.210 0.000 1.899 100 R HN -0.025 8.012 8.270 -0.046 0.205 0.528 101 F N 1.959 121.728 119.950 -0.301 0.000 2.461 101 F HA 0.857 5.505 4.527 -0.165 -0.220 0.332 101 F C -0.031 175.575 175.800 -0.325 0.000 1.073 101 F CA -0.776 57.031 58.000 -0.321 0.000 1.017 101 F CB 2.686 41.418 39.000 -0.446 0.000 1.301 101 F HN -0.104 8.046 8.300 -0.251 0.000 0.492 102 E N -0.198 120.038 120.200 0.061 0.000 2.429 102 E HA 0.281 4.600 4.350 -0.052 0.000 0.141 102 E C -1.927 174.745 176.600 0.121 0.000 1.003 102 E CA -1.735 54.671 56.400 0.009 0.000 0.817 102 E CB 3.551 33.212 29.700 -0.065 0.000 2.152 102 E HN -0.081 8.374 8.360 0.158 0.000 0.442 103 Q N -0.423 119.409 119.800 0.054 0.000 2.961 103 Q HA 0.238 4.657 4.340 0.131 0.000 0.223 103 Q C -0.695 175.328 176.000 0.038 0.000 0.859 103 Q CA -0.638 55.208 55.803 0.072 0.000 0.771 103 Q CB 1.698 30.465 28.738 0.048 0.000 1.389 103 Q HN 0.142 8.417 8.270 0.008 0.000 0.460 104 S N 4.443 120.169 115.700 0.043 0.000 2.167 104 S HA -0.561 3.920 4.470 0.019 0.000 0.259 104 S C 1.472 176.071 174.600 -0.002 0.000 1.091 104 S CA 3.845 62.057 58.200 0.020 0.000 2.132 104 S CB -0.682 62.533 63.200 0.026 0.000 2.144 104 S HN 0.490 8.842 8.310 0.071 0.000 0.537 105 E N 1.193 121.392 120.200 -0.002 0.000 2.236 105 E HA -0.469 3.875 4.350 -0.010 0.000 0.205 105 E C 1.583 178.167 176.600 -0.027 0.000 1.028 105 E CA 3.220 59.612 56.400 -0.012 0.000 0.827 105 E CB -0.542 29.151 29.700 -0.012 0.000 0.735 105 E HN 0.686 9.001 8.360 0.007 0.049 0.470 106 Q N -0.741 119.037 119.800 -0.037 0.000 2.437 106 Q HA -0.271 4.034 4.340 -0.059 0.000 0.210 106 Q C 1.794 177.757 176.000 -0.061 0.000 0.972 106 Q CA 1.895 57.661 55.803 -0.062 0.000 0.903 106 Q CB -0.747 27.935 28.738 -0.095 0.000 0.967 106 Q HN -0.010 8.211 8.270 -0.029 0.032 0.486 107 Q N -1.408 118.366 119.800 -0.043 0.000 2.294 107 Q HA -0.403 3.912 4.340 -0.042 0.000 0.215 107 Q C 0.404 176.380 176.000 -0.041 0.000 1.000 107 Q CA 2.918 58.698 55.803 -0.037 0.000 0.916 107 Q CB -0.551 28.175 28.738 -0.020 0.000 0.932 107 Q HN 1.064 9.089 8.270 -0.031 0.227 0.420 108 A N -2.059 120.736 122.820 -0.042 0.000 1.871 108 A HA -0.054 4.243 4.320 -0.037 0.000 0.211 108 A C 2.152 179.701 177.584 -0.059 0.000 1.207 108 A CA 1.605 53.616 52.037 -0.043 0.000 0.620 108 A CB -0.095 18.884 19.000 -0.035 0.000 0.860 108 A HN -0.845 7.250 8.150 -0.040 0.031 0.450 109 L N -0.713 120.470 121.223 -0.066 0.000 2.353 109 L HA -0.262 4.028 4.340 -0.084 0.000 0.220 109 L C 2.239 179.047 176.870 -0.102 0.000 1.133 109 L CA 1.847 56.638 54.840 -0.083 0.000 0.798 109 L CB 0.061 42.073 42.059 -0.079 0.000 0.922 109 L HN -0.158 7.986 8.230 -0.060 0.050 0.445 110 L N 0.190 121.355 121.223 -0.097 0.000 2.079 110 L HA -0.299 3.961 4.340 -0.134 0.000 0.210 110 L C 1.491 178.303 176.870 -0.096 0.000 1.081 110 L CA 3.187 57.962 54.840 -0.108 0.000 0.752 110 L CB -0.439 41.563 42.059 -0.096 0.000 0.896 110 L HN 1.053 9.057 8.230 -0.083 0.177 0.433 111 T N -0.326 114.179 114.554 -0.082 0.000 3.052 111 T HA -0.191 4.131 4.350 -0.047 0.000 0.270 111 T C 0.457 175.075 174.700 -0.136 0.000 1.147 111 T CA 3.635 65.691 62.100 -0.074 0.000 1.089 111 T CB 0.295 69.130 68.868 -0.056 0.000 0.875 111 T HN -0.390 7.691 8.240 -0.074 0.115 0.541 112 L N -2.409 118.712 121.223 -0.169 0.000 4.173 112 L HA -0.239 3.977 4.340 -0.207 0.000 0.388 112 L C -0.114 176.596 176.870 -0.266 0.000 1.050 112 L CA 0.178 54.863 54.840 -0.258 0.000 1.175 112 L CB -1.137 40.673 42.059 -0.415 0.000 2.047 112 L HN -0.054 7.865 8.230 -0.139 0.228 0.561 113 G N -1.836 106.859 108.800 -0.175 0.000 2.352 113 G HA2 -0.353 3.544 3.960 -0.105 0.000 0.295 113 G HA3 -0.353 3.535 3.960 -0.120 0.000 0.295 113 G C -0.671 174.137 174.900 -0.153 0.000 0.991 113 G CA 1.379 46.398 45.100 -0.136 0.000 0.796 113 G HN -0.208 7.887 8.290 -0.144 0.109 0.511 114 V N -0.760 119.025 119.914 -0.216 0.000 2.554 114 V HA 0.060 4.113 4.120 -0.112 0.000 0.258 114 V C -1.824 174.203 176.094 -0.112 0.000 0.919 114 V CA -1.441 60.742 62.300 -0.195 0.000 0.910 114 V CB 0.841 32.467 31.823 -0.329 0.000 1.100 114 V HN -0.752 7.243 8.190 -0.251 0.044 0.491 115 A N 1.882 124.669 122.820 -0.055 0.000 1.258 115 A HA 0.124 4.450 4.320 0.010 0.000 0.218 115 A C -0.801 176.772 177.584 -0.018 0.000 1.002 115 A CA -0.131 51.900 52.037 -0.010 0.000 0.761 115 A CB 0.767 19.779 19.000 0.019 0.000 0.750 115 A HN -0.285 7.829 8.150 -0.059 0.000 0.345 116 S N 0.000 115.692 115.700 -0.013 0.000 2.498 116 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 116 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 116 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 116 S HN 0.000 8.306 8.310 -0.007 0.000 0.517