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 3usn_1_A DATA FIRST_RESID 1 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPP 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 F HA 0.000 4.542 4.527 0.024 0.000 0.279 1 F C 0.000 175.808 175.800 0.013 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.014 39.000 0.023 0.000 1.145 2 R N 0.903 121.392 120.500 -0.019 0.000 2.698 2 R HA 0.377 4.602 4.340 -0.193 0.000 0.275 2 R C -1.426 174.899 176.300 0.040 0.000 1.001 2 R CA -1.290 54.777 56.100 -0.055 0.000 0.896 2 R CB 4.292 34.599 30.300 0.013 0.000 1.218 2 R HN 0.174 8.518 8.270 0.123 0.000 0.462 3 T N -0.544 114.017 114.554 0.012 0.000 2.912 3 T HA 0.464 4.715 4.350 -0.165 0.000 0.288 3 T C -0.364 174.244 174.700 -0.152 0.000 1.030 3 T CA -1.601 60.464 62.100 -0.059 0.000 1.020 3 T CB 1.854 70.738 68.868 0.028 0.000 1.056 3 T HN -0.032 8.201 8.240 -0.011 0.000 0.480 4 F N 1.261 121.125 119.950 -0.144 0.000 2.589 4 F HA -0.020 4.047 4.527 -0.766 0.000 0.352 4 F C -0.256 175.394 175.800 -0.250 0.000 1.168 4 F CA -0.549 57.220 58.000 -0.386 0.000 1.353 4 F CB -1.127 37.670 39.000 -0.338 0.000 1.116 4 F HN -0.222 7.903 8.300 -0.292 0.000 0.608 5 P HA -0.202 4.183 4.420 -0.058 0.000 0.260 5 P C 0.488 177.759 177.300 -0.048 0.000 1.185 5 P CA 1.131 64.193 63.100 -0.064 0.000 0.763 5 P CB -0.601 31.054 31.700 -0.076 0.000 0.776 6 G N 3.713 112.488 108.800 -0.041 0.000 2.217 6 G HA2 -0.372 3.565 3.960 -0.039 0.000 0.246 6 G HA3 -0.372 3.556 3.960 -0.054 0.000 0.246 6 G C -0.391 174.485 174.900 -0.041 0.000 0.990 6 G CA -0.442 44.632 45.100 -0.043 0.000 0.627 6 G HN 0.297 8.564 8.290 -0.037 0.000 0.522 7 I N -1.630 118.923 120.570 -0.028 0.000 6.526 7 I HA -0.341 3.828 4.170 -0.003 0.000 0.126 7 I C -2.452 173.627 176.117 -0.064 0.000 1.826 7 I CA -0.210 61.073 61.300 -0.028 0.000 2.038 7 I CB -1.489 36.495 38.000 -0.028 0.000 3.502 7 I HN -0.245 7.883 8.210 -0.016 0.073 0.169 8 P HA 0.222 4.535 4.420 -0.178 0.000 0.286 8 P C -1.868 175.296 177.300 -0.227 0.000 1.321 8 P CA -0.267 62.726 63.100 -0.178 0.000 0.790 8 P CB -0.117 31.439 31.700 -0.240 0.000 0.897 9 K N 0.346 120.608 120.400 -0.229 0.000 2.443 9 K HA 0.294 4.483 4.320 -0.219 0.000 0.251 9 K C -0.815 175.752 176.600 -0.055 0.000 0.972 9 K CA -1.816 54.361 56.287 -0.183 0.000 0.833 9 K CB 2.533 34.859 32.500 -0.290 0.000 1.317 9 K HN -0.252 7.882 8.250 -0.192 0.000 0.441 10 W N 0.711 122.152 121.300 0.235 0.000 2.387 10 W HA 0.057 4.747 4.660 0.050 0.000 0.310 10 W C 0.630 177.231 176.519 0.137 0.000 1.181 10 W CA -1.146 56.273 57.345 0.123 0.000 1.333 10 W CB 0.611 30.081 29.460 0.016 0.000 1.286 10 W HN 0.533 9.069 8.180 0.593 0.000 0.455 11 R N 7.614 128.303 120.500 0.314 0.000 4.154 11 R HA -0.063 4.394 4.340 0.195 0.000 0.186 11 R C -0.965 175.414 176.300 0.131 0.000 1.750 11 R CA 0.187 56.403 56.100 0.192 0.000 1.431 11 R CB -1.307 29.070 30.300 0.129 0.000 1.383 11 R HN 0.648 9.096 8.270 0.296 0.000 0.788 12 K N 0.369 120.824 120.400 0.091 0.000 2.609 12 K HA 0.104 4.433 4.320 0.014 0.000 0.261 12 K C -0.914 175.645 176.600 -0.068 0.000 0.945 12 K CA -0.447 55.844 56.287 0.005 0.000 0.898 12 K CB 1.254 33.740 32.500 -0.024 0.000 1.349 12 K HN -0.248 8.003 8.250 0.121 0.071 0.420 13 T N -1.980 112.538 114.554 -0.059 0.000 2.770 13 T HA -0.163 4.102 4.350 -0.141 0.000 0.258 13 T C -0.112 174.529 174.700 -0.099 0.000 1.039 13 T CA 1.687 63.735 62.100 -0.086 0.000 1.143 13 T CB 0.246 69.097 68.868 -0.030 0.000 0.866 13 T HN 0.095 8.321 8.240 -0.024 0.000 0.428 14 H N 4.787 123.761 119.070 -0.160 0.000 2.878 14 H HA 0.010 4.546 4.556 -0.171 -0.082 0.290 14 H C -0.648 174.515 175.328 -0.276 0.000 1.065 14 H CA 0.508 56.453 56.048 -0.172 0.000 1.477 14 H CB 0.281 29.983 29.762 -0.099 0.000 1.484 14 H HN -0.169 8.148 8.280 0.063 0.000 0.504 15 L N 5.304 126.211 121.223 -0.527 0.000 2.488 15 L HA 0.206 4.287 4.340 -0.432 0.000 0.249 15 L C -0.757 175.958 176.870 -0.259 0.000 1.151 15 L CA -0.396 54.053 54.840 -0.651 0.000 0.806 15 L CB 1.888 43.014 42.059 -1.555 0.000 1.261 15 L HN 0.120 7.861 8.230 -0.660 0.093 0.484 16 T N -4.423 110.039 114.554 -0.152 0.000 3.066 16 T HA 0.222 4.852 4.350 0.117 -0.210 0.318 16 T C -1.407 173.415 174.700 0.203 0.000 0.979 16 T CA -1.130 61.004 62.100 0.056 0.000 1.025 16 T CB 1.224 70.076 68.868 -0.026 0.000 1.002 16 T HN -0.223 7.769 8.240 -0.412 0.000 0.453 17 Y N 2.559 122.964 120.300 0.176 0.000 2.509 17 Y HA 0.542 5.275 4.550 0.076 -0.137 0.341 17 Y C -2.665 173.198 175.900 -0.061 0.000 1.038 17 Y CA -3.145 55.005 58.100 0.082 0.000 1.089 17 Y CB 2.608 41.054 38.460 -0.025 0.000 1.241 17 Y HN 0.660 9.059 8.280 0.379 0.108 0.468 18 R N 1.345 121.793 120.500 -0.087 0.000 2.534 18 R HA 0.601 4.898 4.340 -0.415 -0.206 0.301 18 R C -1.624 174.634 176.300 -0.071 0.000 0.961 18 R CA -2.251 53.732 56.100 -0.195 0.000 0.871 18 R CB 4.138 34.367 30.300 -0.117 0.000 1.170 18 R HN 0.706 9.026 8.270 0.083 0.000 0.446 19 I N 6.241 126.742 120.570 -0.114 0.000 2.371 19 I HA -0.089 4.091 4.170 0.016 0.000 0.290 19 I C -0.806 175.283 176.117 -0.047 0.000 1.028 19 I CA 0.935 62.211 61.300 -0.041 0.000 1.345 19 I CB 0.111 38.079 38.000 -0.054 0.000 1.407 19 I HN 0.163 8.222 8.210 -0.251 0.000 0.501 20 V N 7.676 127.581 119.914 -0.015 0.000 2.278 20 V HA -0.203 3.916 4.120 -0.002 0.000 0.238 20 V C -0.082 175.972 176.094 -0.066 0.000 1.039 20 V CA 2.407 64.707 62.300 -0.001 0.000 1.017 20 V CB 0.762 32.611 31.823 0.043 0.000 0.657 20 V HN 0.054 8.258 8.190 0.023 0.000 0.462 21 N N -2.307 116.313 118.700 -0.134 0.000 2.610 21 N HA -0.018 4.578 4.740 -0.240 0.000 0.264 21 N C -1.835 173.352 175.510 -0.538 0.000 1.348 21 N CA -0.859 52.014 53.050 -0.295 0.000 0.819 21 N CB 1.246 39.597 38.487 -0.226 0.000 1.521 21 N HN -0.252 8.130 8.380 0.003 0.000 0.497 22 Y N -1.829 118.300 120.300 -0.284 0.000 2.323 22 Y HA 0.134 4.568 4.550 -0.193 0.000 0.331 22 Y C -0.140 175.502 175.900 -0.429 0.000 1.092 22 Y CA -0.320 57.620 58.100 -0.267 0.000 1.150 22 Y CB 1.163 39.555 38.460 -0.113 0.000 1.200 22 Y HN -0.021 8.197 8.280 -0.104 0.000 0.472 23 T N 5.049 119.454 114.554 -0.248 0.000 2.907 23 T HA 0.280 4.412 4.350 -0.363 0.000 0.298 23 T C -0.420 174.264 174.700 -0.026 0.000 1.017 23 T CA -3.027 58.953 62.100 -0.199 0.000 1.118 23 T CB 0.536 69.400 68.868 -0.005 0.000 0.948 23 T HN 0.178 8.380 8.240 -0.063 0.000 0.531 24 P HA -0.001 4.411 4.420 -0.012 0.000 0.221 24 P C -0.220 177.094 177.300 0.024 0.000 1.145 24 P CA 1.206 64.305 63.100 -0.002 0.000 0.795 24 P CB 0.134 31.826 31.700 -0.014 0.000 0.775 25 D N -3.321 117.118 120.400 0.065 0.000 2.347 25 D HA -0.040 4.619 4.640 0.032 0.000 0.215 25 D C -0.874 175.481 176.300 0.092 0.000 0.976 25 D CA 1.365 55.408 54.000 0.072 0.000 0.884 25 D CB 0.822 41.678 40.800 0.093 0.000 0.915 25 D HN -0.006 8.379 8.370 0.090 0.039 0.526 26 L N -1.609 119.674 121.223 0.100 0.000 2.409 26 L HA 0.352 4.735 4.340 0.071 0.000 0.262 26 L C -2.657 174.236 176.870 0.038 0.000 0.992 26 L CA -2.701 52.192 54.840 0.089 0.000 0.817 26 L CB 2.958 45.103 42.059 0.144 0.000 1.350 26 L HN -0.787 7.443 8.230 0.095 0.057 0.411 27 P HA 0.215 4.586 4.420 -0.081 0.000 0.276 27 P C 0.389 177.633 177.300 -0.094 0.000 1.261 27 P CA -1.018 62.048 63.100 -0.056 0.000 0.800 27 P CB 0.841 32.514 31.700 -0.044 0.000 1.066 28 K N -0.451 119.796 120.400 -0.255 0.000 2.032 28 K HA -0.383 3.574 4.320 -0.605 0.000 0.209 28 K C 1.581 178.114 176.600 -0.112 0.000 1.048 28 K CA 3.835 59.850 56.287 -0.454 0.000 0.927 28 K CB -0.590 31.455 32.500 -0.758 0.000 0.712 28 K HN 0.391 8.479 8.250 -0.269 0.000 0.441 29 D N -2.822 117.532 120.400 -0.077 0.000 2.218 29 D HA -0.221 4.427 4.640 0.013 0.000 0.204 29 D C 1.701 178.012 176.300 0.019 0.000 0.976 29 D CA 3.331 57.325 54.000 -0.011 0.000 0.853 29 D CB -0.389 40.397 40.800 -0.023 0.000 0.939 29 D HN 0.211 8.513 8.370 -0.112 0.000 0.481 30 A N 0.807 123.642 122.820 0.025 0.000 1.874 30 A HA -0.160 4.169 4.320 0.015 0.000 0.214 30 A C 1.656 179.279 177.584 0.064 0.000 1.189 30 A CA 2.698 54.757 52.037 0.037 0.000 0.615 30 A CB -0.264 18.763 19.000 0.045 0.000 0.830 30 A HN -0.713 7.444 8.150 0.011 0.000 0.443 31 V N -1.412 118.571 119.914 0.115 0.000 2.324 31 V HA -0.548 3.639 4.120 0.113 0.000 0.250 31 V C 2.142 178.321 176.094 0.142 0.000 1.060 31 V CA 3.960 66.354 62.300 0.156 0.000 1.042 31 V CB -0.961 31.029 31.823 0.278 0.000 0.650 31 V HN -0.574 7.682 8.190 0.111 0.000 0.450 32 D N -0.790 119.713 120.400 0.172 0.000 2.194 32 D HA -0.084 4.647 4.640 0.151 0.000 0.204 32 D C 2.625 178.955 176.300 0.050 0.000 0.964 32 D CA 2.990 57.076 54.000 0.143 0.000 0.846 32 D CB -0.764 40.156 40.800 0.199 0.000 0.962 32 D HN -0.375 8.091 8.370 0.187 0.016 0.490 33 S N 2.100 117.811 115.700 0.019 0.000 2.353 33 S HA -0.282 4.166 4.470 -0.036 0.000 0.222 33 S C 1.717 176.257 174.600 -0.099 0.000 1.035 33 S CA 3.661 61.837 58.200 -0.040 0.000 1.025 33 S CB -0.107 63.063 63.200 -0.051 0.000 0.902 33 S HN -0.402 7.842 8.310 0.041 0.090 0.440 34 A N -0.026 122.732 122.820 -0.105 0.000 2.072 34 A HA -0.020 4.206 4.320 -0.249 -0.056 0.216 34 A C 1.695 179.230 177.584 -0.082 0.000 1.156 34 A CA 2.333 54.279 52.037 -0.152 0.000 0.701 34 A CB -0.736 18.161 19.000 -0.171 0.000 0.816 34 A HN -0.343 7.775 8.150 -0.054 0.000 0.458 35 V N 0.304 120.181 119.914 -0.061 0.000 2.287 35 V HA -0.617 3.435 4.120 -0.114 0.000 0.248 35 V C 1.738 177.688 176.094 -0.239 0.000 1.053 35 V CA 4.437 66.659 62.300 -0.130 0.000 1.027 35 V CB -0.399 31.379 31.823 -0.076 0.000 0.646 35 V HN -0.302 7.874 8.190 -0.024 0.000 0.447 36 E N -1.455 118.639 120.200 -0.178 0.000 2.118 36 E HA -0.490 3.725 4.350 -0.225 0.000 0.195 36 E C 2.568 179.067 176.600 -0.168 0.000 0.992 36 E CA 3.442 59.740 56.400 -0.170 0.000 0.804 36 E CB -0.485 29.165 29.700 -0.084 0.000 0.741 36 E HN -0.423 7.874 8.360 -0.104 0.000 0.458 37 K N -0.881 119.417 120.400 -0.169 0.000 2.057 37 K HA -0.280 3.946 4.320 -0.157 0.000 0.207 37 K C 2.493 179.021 176.600 -0.119 0.000 1.049 37 K CA 2.848 59.036 56.287 -0.165 0.000 0.931 37 K CB -0.195 32.124 32.500 -0.300 0.000 0.714 37 K HN -0.541 7.492 8.250 -0.172 0.114 0.440 38 A N -0.828 121.938 122.820 -0.091 0.000 1.969 38 A HA -0.166 4.060 4.320 -0.157 0.000 0.218 38 A C 2.266 179.713 177.584 -0.228 0.000 1.169 38 A CA 2.746 54.714 52.037 -0.115 0.000 0.635 38 A CB -0.840 18.207 19.000 0.078 0.000 0.810 38 A HN -0.183 7.915 8.150 -0.087 0.000 0.445 39 L N -1.421 119.652 121.223 -0.251 0.000 1.976 39 L HA -0.486 3.713 4.340 -0.235 0.000 0.209 39 L C 2.021 178.869 176.870 -0.036 0.000 1.071 39 L CA 2.934 57.602 54.840 -0.287 0.000 0.746 39 L CB -0.603 41.084 42.059 -0.621 0.000 0.890 39 L HN -0.323 7.683 8.230 -0.251 0.073 0.432 40 K N -0.730 119.602 120.400 -0.114 0.000 2.089 40 K HA -0.385 3.907 4.320 -0.046 0.000 0.210 40 K C 2.029 178.514 176.600 -0.190 0.000 1.048 40 K CA 2.824 59.050 56.287 -0.102 0.000 0.926 40 K CB -0.978 31.453 32.500 -0.115 0.000 0.714 40 K HN -0.297 7.853 8.250 -0.167 0.000 0.448 41 V N -0.863 118.828 119.914 -0.372 0.000 2.252 41 V HA -0.461 3.397 4.120 -0.436 0.000 0.255 41 V C 2.416 178.076 176.094 -0.724 0.000 1.071 41 V CA 4.914 66.807 62.300 -0.678 0.000 1.050 41 V CB -0.353 30.906 31.823 -0.940 0.000 0.654 41 V HN -0.317 7.612 8.190 -0.319 0.070 0.448 42 W N -2.906 118.440 121.300 0.078 0.000 2.353 42 W HA -0.422 4.280 4.660 0.069 0.000 0.319 42 W C 1.937 178.465 176.519 0.016 0.000 1.207 42 W CA 2.975 60.367 57.345 0.079 0.000 1.291 42 W CB -0.290 29.288 29.460 0.198 0.000 1.159 42 W HN -0.773 6.887 8.180 -0.741 0.075 0.478 43 E N -0.879 119.364 120.200 0.072 0.000 2.171 43 E HA -0.462 4.019 4.350 0.017 -0.121 0.197 43 E C 2.434 179.021 176.600 -0.022 0.000 0.997 43 E CA 2.938 59.348 56.400 0.016 0.000 0.810 43 E CB -0.179 29.532 29.700 0.018 0.000 0.738 43 E HN -0.568 7.860 8.360 0.113 0.000 0.467 44 E N -3.096 117.066 120.200 -0.063 0.000 2.158 44 E HA -0.222 4.101 4.350 -0.044 0.000 0.191 44 E C 2.066 178.638 176.600 -0.047 0.000 0.982 44 E CA 1.668 58.028 56.400 -0.066 0.000 0.823 44 E CB 0.308 29.949 29.700 -0.100 0.000 0.766 44 E HN -0.136 8.125 8.360 -0.100 0.039 0.468 45 V N -2.654 117.237 119.914 -0.037 0.000 2.235 45 V HA -0.353 3.775 4.120 0.012 0.000 0.244 45 V C 0.665 176.789 176.094 0.049 0.000 1.036 45 V CA 2.616 64.937 62.300 0.035 0.000 1.001 45 V CB -0.029 31.898 31.823 0.173 0.000 0.643 45 V HN -0.382 7.687 8.190 -0.083 0.071 0.463 46 T N -2.690 111.900 114.554 0.061 0.000 2.619 46 T HA 0.398 4.771 4.350 0.039 0.000 0.244 46 T C -1.433 173.274 174.700 0.012 0.000 0.893 46 T CA -2.511 59.615 62.100 0.043 0.000 1.093 46 T CB 0.184 69.096 68.868 0.074 0.000 1.567 46 T HN -0.563 7.714 8.240 0.063 0.000 0.549 47 P HA 0.165 4.581 4.420 -0.006 0.000 0.220 47 P C -1.863 175.411 177.300 -0.043 0.000 1.793 47 P CA -0.480 62.612 63.100 -0.012 0.000 0.917 47 P CB -1.685 30.014 31.700 -0.002 0.000 1.755 48 L N 0.872 122.063 121.223 -0.054 0.000 2.407 48 L HA 0.237 4.730 4.340 -0.179 -0.261 0.282 48 L C 0.164 176.961 176.870 -0.120 0.000 1.110 48 L CA -0.390 54.379 54.840 -0.119 0.000 0.863 48 L CB -0.970 41.027 42.059 -0.104 0.000 1.207 48 L HN -0.673 7.489 8.230 -0.016 0.058 0.454 49 T N 3.397 117.813 114.554 -0.230 0.000 2.801 49 T HA -0.023 4.245 4.350 -0.138 0.000 0.324 49 T C -0.534 173.922 174.700 -0.407 0.000 1.088 49 T CA -0.708 61.208 62.100 -0.308 0.000 0.975 49 T CB 1.167 69.734 68.868 -0.501 0.000 1.316 49 T HN 0.205 8.201 8.240 -0.221 0.112 0.533 50 F N -2.251 117.501 119.950 -0.330 0.000 2.637 50 F HA 0.008 4.448 4.527 -0.080 0.040 0.316 50 F C -2.199 173.586 175.800 -0.025 0.000 1.023 50 F CA -0.153 57.778 58.000 -0.116 0.000 1.071 50 F CB 3.834 42.799 39.000 -0.059 0.000 1.319 50 F HN -0.060 7.874 8.300 -0.611 0.000 0.541 51 S N 3.464 119.327 115.700 0.271 0.000 2.498 51 S HA 0.189 4.720 4.470 0.102 0.000 0.317 51 S C -1.077 173.451 174.600 -0.120 0.000 1.090 51 S CA -1.738 56.530 58.200 0.112 0.000 1.089 51 S CB 1.980 65.233 63.200 0.088 0.000 0.997 51 S HN -0.535 7.925 8.310 0.291 0.024 0.470 52 R N 7.528 127.823 120.500 -0.342 0.000 2.442 52 R HA 0.127 3.248 4.340 -2.238 -0.123 0.291 52 R C -0.604 175.240 176.300 -0.761 0.000 1.069 52 R CA 0.579 56.082 56.100 -0.995 0.000 1.022 52 R CB 0.553 30.529 30.300 -0.540 0.000 0.976 52 R HN 0.394 8.615 8.270 -0.082 0.000 0.443 53 L N 4.501 125.187 121.223 -0.894 0.000 2.350 53 L HA 0.397 4.390 4.340 -0.578 0.000 0.260 53 L C -1.084 175.313 176.870 -0.788 0.000 1.015 53 L CA -0.986 53.453 54.840 -0.668 0.000 0.821 53 L CB 3.649 45.501 42.059 -0.345 0.000 1.370 53 L HN 0.404 7.947 8.230 -1.144 0.000 0.416 54 Y N -2.510 117.731 120.300 -0.099 0.000 2.425 54 Y HA 0.253 4.761 4.550 -0.069 0.000 0.261 54 Y C -0.331 175.546 175.900 -0.039 0.000 1.084 54 Y CA -0.234 57.829 58.100 -0.061 0.000 1.248 54 Y CB 2.204 40.643 38.460 -0.035 0.000 1.270 54 Y HN 0.341 8.470 8.280 -0.251 0.000 0.524 55 E N -2.165 118.066 120.200 0.052 0.000 2.445 55 E HA 0.065 4.440 4.350 0.041 0.000 0.273 55 E C -0.088 176.512 176.600 0.000 0.000 0.961 55 E CA -0.666 55.756 56.400 0.036 0.000 0.807 55 E CB 3.127 32.856 29.700 0.048 0.000 1.362 55 E HN -0.642 7.713 8.360 -0.008 0.000 0.453 56 G N 0.418 109.223 108.800 0.008 0.000 2.698 56 G HA2 -0.339 3.627 3.960 0.010 0.000 0.233 56 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.233 56 G C -1.581 173.319 174.900 0.001 0.000 1.352 56 G CA -0.200 44.901 45.100 0.002 0.000 0.879 56 G HN 0.128 8.429 8.290 0.019 0.000 0.567 57 E N 0.117 120.317 120.200 -0.000 0.000 2.199 57 E HA 0.294 4.652 4.350 0.013 0.000 0.269 57 E C -1.081 175.512 176.600 -0.011 0.000 0.899 57 E CA -0.951 55.452 56.400 0.006 0.000 0.772 57 E CB 1.612 31.323 29.700 0.019 0.000 1.155 57 E HN 0.098 8.456 8.360 -0.003 0.000 0.408 58 A N 4.846 127.659 122.820 -0.012 0.000 2.483 58 A HA 0.141 4.432 4.320 -0.049 0.000 0.298 58 A C -1.377 176.189 177.584 -0.030 0.000 1.052 58 A CA 0.209 52.222 52.037 -0.039 0.000 0.978 58 A CB 1.128 20.098 19.000 -0.050 0.000 1.506 58 A HN 0.037 8.190 8.150 0.005 0.000 0.388 59 D N 5.688 126.070 120.400 -0.030 0.000 2.738 59 D HA -0.158 4.635 4.640 0.094 -0.097 0.226 59 D C -1.278 175.048 176.300 0.043 0.000 1.070 59 D CA 0.609 54.644 54.000 0.058 0.000 1.153 59 D CB -1.847 39.079 40.800 0.211 0.000 1.141 59 D HN 0.404 8.757 8.370 -0.029 0.000 0.459 60 I N 0.615 121.210 120.570 0.041 0.000 2.662 60 I HA 0.245 4.724 4.170 0.145 -0.222 0.258 60 I C -3.095 173.080 176.117 0.096 0.000 1.489 60 I CA -0.607 60.753 61.300 0.100 0.000 0.931 60 I CB 1.337 39.411 38.000 0.123 0.000 1.436 60 I HN 0.468 8.545 8.210 0.019 0.145 0.512 61 M N 6.540 126.178 119.600 0.063 0.000 2.047 61 M HA 0.489 5.166 4.480 0.025 -0.182 0.342 61 M C -0.540 175.754 176.300 -0.010 0.000 1.058 61 M CA -1.880 53.434 55.300 0.023 0.000 0.991 61 M CB 0.590 33.195 32.600 0.008 0.000 1.474 61 M HN 0.370 9.067 8.290 0.083 -0.358 0.419 62 I N 7.577 128.151 120.570 0.006 0.000 2.483 62 I HA -0.119 4.008 4.170 -0.071 0.000 0.291 62 I C -1.364 174.729 176.117 -0.041 0.000 1.112 62 I CA 1.195 62.475 61.300 -0.033 0.000 1.350 62 I CB -0.975 37.027 38.000 0.003 0.000 1.419 62 I HN 0.749 8.986 8.210 0.045 0.000 0.523 63 S N 6.605 122.210 115.700 -0.158 0.000 2.841 63 S HA 0.310 4.822 4.470 0.069 0.000 0.318 63 S C -1.296 173.202 174.600 -0.170 0.000 1.127 63 S CA -2.004 56.144 58.200 -0.087 0.000 0.883 63 S CB 2.649 65.775 63.200 -0.123 0.000 1.271 63 S HN -0.349 7.812 8.310 -0.230 0.011 0.567 64 F N -1.220 118.743 119.950 0.021 0.000 2.613 64 F HA 0.049 4.760 4.527 0.125 -0.108 0.310 64 F C -1.376 174.404 175.800 -0.033 0.000 1.085 64 F CA 0.105 58.136 58.000 0.052 0.000 0.945 64 F CB 4.568 43.578 39.000 0.017 0.000 1.298 64 F HN -0.131 8.222 8.300 0.089 0.000 0.455 65 A N 2.575 125.465 122.820 0.117 0.000 2.509 65 A HA 0.328 4.666 4.320 0.031 0.000 0.282 65 A C -1.729 175.834 177.584 -0.035 0.000 1.054 65 A CA -0.321 51.727 52.037 0.018 0.000 0.820 65 A CB 2.067 21.155 19.000 0.146 0.000 1.333 65 A HN 0.134 8.257 8.150 0.119 0.098 0.409 66 V N 2.699 122.640 119.914 0.045 0.000 2.302 66 V HA -0.039 4.176 4.120 0.010 -0.089 0.244 66 V C -0.010 176.145 176.094 0.101 0.000 1.160 66 V CA 0.498 62.824 62.300 0.044 0.000 1.127 66 V CB -2.256 29.589 31.823 0.036 0.000 1.253 66 V HN 0.364 8.588 8.190 0.057 0.000 0.496 67 R N 1.098 121.672 120.500 0.122 0.000 1.238 67 R HA -0.430 4.079 4.340 0.282 0.000 0.031 67 R C -0.762 175.770 176.300 0.388 0.000 0.958 67 R CA 3.111 59.356 56.100 0.241 0.000 1.983 67 R CB -1.111 29.288 30.300 0.164 0.000 0.178 67 R HN 0.584 8.817 8.270 0.014 0.046 0.730 68 E N -2.140 118.250 120.200 0.316 0.000 2.430 68 E HA 0.338 4.959 4.350 0.451 0.000 0.279 68 E C -1.106 175.708 176.600 0.357 0.000 1.003 68 E CA -1.100 55.501 56.400 0.335 0.000 0.801 68 E CB 3.047 32.865 29.700 0.197 0.000 1.313 68 E HN -0.403 8.028 8.360 0.237 0.071 0.459 69 H N -0.786 118.384 119.070 0.167 0.000 1.874 69 H HA 0.151 4.770 4.556 0.104 0.000 0.163 69 H C -0.235 175.138 175.328 0.075 0.000 0.956 69 H CA 0.303 56.425 56.048 0.123 0.000 0.967 69 H CB 0.863 30.713 29.762 0.147 0.000 0.950 69 H HN 0.168 8.580 8.280 0.220 0.000 0.345 70 G N 3.617 112.308 108.800 -0.183 0.000 2.329 70 G HA2 -0.187 3.683 3.960 -0.150 0.000 0.234 70 G HA3 -0.187 3.728 3.960 -0.075 0.000 0.234 70 G C -1.456 173.258 174.900 -0.309 0.000 2.693 70 G CA 0.332 45.325 45.100 -0.177 0.000 1.036 70 G HN 0.101 8.081 8.290 -0.516 0.000 0.602 71 D N -0.516 119.638 120.400 -0.411 0.000 2.582 71 D HA 0.263 4.568 4.640 -0.559 0.000 0.126 71 D C -0.584 175.337 176.300 -0.633 0.000 1.413 71 D CA 0.126 53.837 54.000 -0.481 0.000 1.518 71 D CB 0.470 41.112 40.800 -0.264 0.000 1.965 71 D HN 0.035 8.181 8.370 -0.373 0.000 0.196 72 F N -2.059 117.772 119.950 -0.198 0.000 2.637 72 F HA 0.064 4.449 4.527 -0.236 0.000 0.342 72 F C -0.921 174.678 175.800 -0.334 0.000 0.822 72 F CA 0.618 58.462 58.000 -0.260 0.000 1.046 72 F CB 1.455 40.273 39.000 -0.304 0.000 0.921 72 F HN -0.478 7.740 8.300 -0.138 0.000 0.649 73 Y N 0.188 120.383 120.300 -0.175 0.000 2.491 73 Y HA 0.403 4.879 4.550 -0.124 0.000 0.334 73 Y C -2.511 173.248 175.900 -0.235 0.000 0.969 73 Y CA -2.407 55.559 58.100 -0.223 0.000 1.241 73 Y CB -0.317 37.949 38.460 -0.324 0.000 1.105 73 Y HN -0.302 7.963 8.280 -0.025 0.000 0.503 74 P HA -0.042 4.590 4.420 0.030 -0.194 0.270 74 P C -0.950 176.268 177.300 -0.137 0.000 1.223 74 P CA -0.309 62.775 63.100 -0.027 0.000 0.785 74 P CB 0.681 32.401 31.700 0.034 0.000 0.923 75 F N -0.229 119.827 119.950 0.177 0.000 2.440 75 F HA 0.085 4.707 4.527 0.158 0.000 0.328 75 F C 1.128 176.996 175.800 0.113 0.000 1.070 75 F CA -0.611 57.479 58.000 0.150 0.000 1.011 75 F CB 2.221 41.306 39.000 0.142 0.000 1.226 75 F HN -0.481 7.991 8.300 0.287 0.000 0.491 76 D N 0.575 121.165 120.400 0.317 0.000 2.271 76 D HA -0.106 4.626 4.640 0.153 0.000 0.206 76 D C 0.737 177.133 176.300 0.161 0.000 0.967 76 D CA 0.653 54.769 54.000 0.193 0.000 0.867 76 D CB 0.474 41.370 40.800 0.160 0.000 0.960 76 D HN 0.274 8.887 8.370 0.405 0.000 0.509 77 G N 0.833 109.738 108.800 0.176 0.000 2.754 77 G HA2 -0.315 3.799 3.960 0.087 0.000 0.241 77 G HA3 -0.315 3.696 3.960 0.085 0.000 0.241 77 G C -2.589 172.350 174.900 0.065 0.000 1.281 77 G CA -0.528 44.632 45.100 0.100 0.000 0.971 77 G HN -0.137 8.493 8.290 0.258 -0.185 0.569 78 P HA -0.249 4.264 4.420 -0.023 -0.107 0.271 78 P C 0.226 177.542 177.300 0.027 0.000 1.218 78 P CA -0.063 63.039 63.100 0.005 0.000 0.780 78 P CB 0.254 31.947 31.700 -0.012 0.000 0.901 79 G N 2.561 111.367 108.800 0.011 0.000 2.819 79 G HA2 -0.476 3.495 3.960 0.019 0.000 0.682 79 G HA3 -0.476 3.507 3.960 0.038 0.000 0.682 79 G C -0.619 174.324 174.900 0.073 0.000 1.481 79 G CA -0.520 44.600 45.100 0.034 0.000 0.904 79 G HN -0.048 8.660 8.290 -0.028 -0.435 0.563 80 N N -2.299 116.448 118.700 0.079 0.000 2.453 80 N HA -0.483 4.312 4.740 0.091 0.000 0.177 80 N C -0.257 175.330 175.510 0.128 0.000 0.529 80 N CA 2.219 55.326 53.050 0.096 0.000 1.553 80 N CB -0.980 37.557 38.487 0.083 0.000 1.408 80 N HN 0.052 8.473 8.380 0.069 0.000 0.400 81 V N 4.754 124.760 119.914 0.155 0.000 2.509 81 V HA -0.247 3.970 4.120 0.162 0.000 0.297 81 V C 0.036 176.276 176.094 0.244 0.000 1.014 81 V CA 1.113 63.533 62.300 0.199 0.000 1.127 81 V CB 0.014 31.986 31.823 0.247 0.000 0.925 81 V HN 0.078 8.354 8.190 0.144 0.000 0.480 82 L N 6.233 127.588 121.223 0.221 0.000 2.062 82 L HA 0.034 4.939 4.340 0.366 -0.345 0.202 82 L C -0.085 176.898 176.870 0.190 0.000 1.079 82 L CA 1.804 56.800 54.840 0.261 0.000 0.755 82 L CB 0.902 43.098 42.059 0.229 0.000 0.913 82 L HN 0.093 8.434 8.230 0.186 0.000 0.445 83 A N -7.759 115.091 122.820 0.049 0.000 2.552 83 A HA 0.319 4.779 4.320 0.114 -0.071 0.288 83 A C -1.760 175.876 177.584 0.086 0.000 1.193 83 A CA -1.298 50.745 52.037 0.009 0.000 0.713 83 A CB 2.707 21.483 19.000 -0.373 0.000 1.305 83 A HN -0.468 7.922 8.150 -0.003 -0.243 0.424 84 H N -2.849 116.255 119.070 0.057 0.000 2.741 84 H HA 0.183 4.455 4.556 -0.474 0.000 0.282 84 H C -2.132 172.913 175.328 -0.471 0.000 1.122 84 H CA -1.621 54.155 56.048 -0.452 0.000 1.293 84 H CB -0.677 28.622 29.762 -0.772 0.000 1.415 84 H HN 0.376 8.578 8.280 0.048 0.106 0.472 85 A N 3.860 126.518 122.820 -0.271 0.000 2.506 85 A HA 0.086 4.279 4.320 -0.211 0.000 0.320 85 A C -1.640 175.908 177.584 -0.060 0.000 1.424 85 A CA -1.058 50.877 52.037 -0.170 0.000 1.044 85 A CB 0.024 18.955 19.000 -0.116 0.000 1.140 85 A HN 0.138 8.117 8.150 -0.284 0.000 0.538 86 Y N 3.404 123.731 120.300 0.045 0.000 2.320 86 Y HA -0.018 4.477 4.550 -0.092 0.000 0.334 86 Y C -0.428 175.421 175.900 -0.085 0.000 1.055 86 Y CA -0.902 57.186 58.100 -0.019 0.000 1.143 86 Y CB 1.737 40.237 38.460 0.068 0.000 1.193 86 Y HN -0.245 8.141 8.280 0.178 0.000 0.477 87 A N 4.617 127.358 122.820 -0.131 0.000 2.346 87 A HA 0.236 4.591 4.320 -0.256 -0.189 0.255 87 A C -1.929 175.391 177.584 -0.439 0.000 1.113 87 A CA -1.903 49.885 52.037 -0.416 0.000 0.798 87 A CB -1.257 16.999 19.000 -1.241 0.000 1.073 87 A HN 0.364 8.436 8.150 -0.131 0.000 0.502 88 P HA -0.183 3.290 4.420 -1.579 0.000 0.265 88 P C -0.846 176.021 177.300 -0.721 0.000 1.193 88 P CA 1.067 63.511 63.100 -1.094 0.000 0.765 88 P CB -0.065 30.855 31.700 -1.300 0.000 0.823 89 G N 0.612 108.995 108.800 -0.695 0.000 2.350 89 G HA2 -0.048 3.745 3.960 -0.277 0.000 0.276 89 G HA3 -0.048 3.746 3.960 -0.277 0.000 0.276 89 G C -3.443 171.404 174.900 -0.087 0.000 1.313 89 G CA -0.408 44.502 45.100 -0.317 0.000 0.903 89 G HN -0.274 7.395 8.290 -1.035 0.000 0.490 90 P HA 0.203 4.681 4.420 0.098 0.000 0.294 90 P C 0.377 177.695 177.300 0.030 0.000 1.294 90 P CA -0.535 62.585 63.100 0.032 0.000 0.827 90 P CB 1.073 32.780 31.700 0.011 0.000 0.992 91 G N 5.823 114.667 108.800 0.074 0.000 2.793 91 G HA2 -0.470 3.546 3.960 0.095 0.000 0.334 91 G HA3 -0.470 3.525 3.960 0.058 0.000 0.334 91 G C 0.353 175.297 174.900 0.072 0.000 1.186 91 G CA 1.470 46.614 45.100 0.074 0.000 0.960 91 G HN -0.189 8.207 8.290 0.106 -0.043 0.562 92 I N 1.749 122.328 120.570 0.014 0.000 2.248 92 I HA -0.286 3.932 4.170 0.080 0.000 0.248 92 I C -0.229 175.742 176.117 -0.244 0.000 1.107 92 I CA 1.113 62.353 61.300 -0.100 0.000 1.373 92 I CB -0.830 37.025 38.000 -0.241 0.000 1.055 92 I HN -0.184 8.029 8.210 0.006 0.000 0.418 93 N N 1.095 119.685 118.700 -0.184 0.000 2.405 93 N HA -0.218 4.406 4.740 -0.187 0.004 0.260 93 N C -0.665 174.857 175.510 0.019 0.000 1.152 93 N CA 1.485 54.442 53.050 -0.156 0.000 0.948 93 N CB 0.219 38.573 38.487 -0.221 0.000 1.111 93 N HN -0.799 7.481 8.380 -0.130 0.023 0.485 94 G N 3.570 112.453 108.800 0.138 0.000 4.205 94 G HA2 -0.171 4.073 3.960 0.473 0.000 0.200 94 G HA3 -0.171 4.379 3.960 0.511 -0.284 0.200 94 G C -1.586 173.505 174.900 0.319 0.000 1.190 94 G CA 0.308 45.629 45.100 0.368 0.000 0.861 94 G HN 0.189 8.458 8.290 0.109 0.087 0.326 95 D N 3.060 123.604 120.400 0.239 0.000 2.228 95 D HA 0.310 5.065 4.640 0.096 -0.057 0.247 95 D C -1.691 174.679 176.300 0.117 0.000 0.995 95 D CA -1.118 52.963 54.000 0.135 0.000 0.903 95 D CB 2.174 43.036 40.800 0.104 0.000 1.205 95 D HN -0.660 7.868 8.370 0.263 0.000 0.459 96 A N -1.092 121.690 122.820 -0.064 0.000 2.257 96 A HA 0.465 4.882 4.320 -0.091 -0.151 0.289 96 A C -0.978 176.402 177.584 -0.341 0.000 1.095 96 A CA -1.393 50.536 52.037 -0.179 0.000 0.836 96 A CB 2.427 21.260 19.000 -0.278 0.000 1.111 96 A HN 0.068 8.172 8.150 -0.076 0.000 0.497 97 H N -2.166 116.806 119.070 -0.162 0.000 3.139 97 H HA 0.158 4.696 4.556 -0.079 -0.029 0.322 97 H C -1.512 173.645 175.328 -0.284 0.000 1.345 97 H CA -0.942 55.021 56.048 -0.142 0.000 1.637 97 H CB 1.536 31.300 29.762 0.003 0.000 1.959 97 H HN 0.202 8.324 8.280 -0.264 0.000 0.586 98 F N 2.728 122.466 119.950 -0.352 0.000 2.435 98 F HA 0.138 4.596 4.527 -0.362 -0.149 0.316 98 F C 0.709 176.021 175.800 -0.814 0.000 1.220 98 F CA 1.395 59.113 58.000 -0.470 0.000 1.241 98 F CB 1.173 39.800 39.000 -0.623 0.000 1.234 98 F HN -0.091 8.031 8.300 -0.172 0.075 0.569 99 D N -0.954 119.047 120.400 -0.665 0.000 2.451 99 D HA 0.073 3.749 4.640 -1.846 -0.143 0.259 99 D C 0.752 176.915 176.300 -0.229 0.000 1.201 99 D CA -1.186 52.192 54.000 -1.036 0.000 1.028 99 D CB 1.859 42.373 40.800 -0.477 0.000 1.095 99 D HN -0.296 8.039 8.370 -0.058 0.000 0.539 100 D N 0.469 120.799 120.400 -0.117 0.000 2.498 100 D HA -0.031 4.650 4.640 0.069 0.000 0.229 100 D C -0.820 175.485 176.300 0.010 0.000 1.188 100 D CA -0.220 53.786 54.000 0.010 0.000 1.028 100 D CB -0.763 40.047 40.800 0.017 0.000 1.087 100 D HN 0.016 8.280 8.370 -0.176 0.000 0.510 101 D N 5.779 126.221 120.400 0.069 0.000 2.162 101 D HA -0.108 4.741 4.640 0.054 -0.177 0.252 101 D C -0.482 175.752 176.300 -0.111 0.000 1.095 101 D CA 2.045 56.094 54.000 0.083 0.000 0.928 101 D CB 1.704 42.712 40.800 0.347 0.000 0.989 101 D HN 0.435 8.731 8.370 0.088 0.127 0.401 102 E N -3.503 116.435 120.200 -0.436 0.000 2.412 102 E HA 0.217 4.288 4.350 -0.464 0.000 0.255 102 E C -0.945 175.049 176.600 -1.010 0.000 0.933 102 E CA -1.697 54.221 56.400 -0.803 0.000 0.823 102 E CB 1.825 30.930 29.700 -0.992 0.000 1.352 102 E HN 0.036 8.274 8.360 -0.203 0.000 0.406 103 Q N 1.957 121.307 119.800 -0.750 0.000 2.472 103 Q HA 0.054 4.172 4.340 -0.370 0.000 0.227 103 Q C -0.641 175.025 176.000 -0.556 0.000 1.156 103 Q CA -1.299 54.212 55.803 -0.487 0.000 0.924 103 Q CB -0.868 27.711 28.738 -0.265 0.000 1.354 103 Q HN 0.272 8.154 8.270 -0.647 0.000 0.525 104 W N 5.939 127.202 121.300 -0.061 0.000 2.322 104 W HA -0.208 4.572 4.660 -0.051 -0.151 0.328 104 W C 0.417 176.931 176.519 -0.009 0.000 1.395 104 W CA 0.383 57.702 57.345 -0.044 0.000 1.267 104 W CB 0.254 29.681 29.460 -0.055 0.000 1.259 104 W HN -0.475 7.560 8.180 -0.537 -0.176 0.560 105 T N -1.140 113.540 114.554 0.209 0.000 2.903 105 T HA 0.513 4.939 4.350 0.126 0.000 0.299 105 T C 0.508 175.325 174.700 0.194 0.000 1.093 105 T CA -2.476 59.713 62.100 0.149 0.000 1.002 105 T CB 3.840 72.755 68.868 0.079 0.000 1.127 105 T HN 0.845 9.146 8.240 0.267 0.099 0.488 106 K N 0.554 121.042 120.400 0.146 0.000 2.103 106 K HA -0.217 4.199 4.320 0.159 0.000 0.204 106 K C -0.813 175.877 176.600 0.149 0.000 1.052 106 K CA 2.282 58.652 56.287 0.138 0.000 0.945 106 K CB -0.339 32.217 32.500 0.093 0.000 0.722 106 K HN 0.569 8.887 8.250 0.113 0.000 0.443 107 D N -1.681 118.792 120.400 0.121 0.000 2.487 107 D HA 0.051 4.765 4.640 0.124 0.000 0.262 107 D C 0.598 176.964 176.300 0.110 0.000 1.130 107 D CA -1.541 52.525 54.000 0.109 0.000 1.038 107 D CB 2.774 43.620 40.800 0.077 0.000 1.142 107 D HN -0.444 7.960 8.370 0.106 0.030 0.575 108 T N 0.262 114.868 114.554 0.086 0.000 3.055 108 T HA 0.007 4.434 4.350 0.129 0.000 0.265 108 T C 1.973 176.714 174.700 0.069 0.000 1.111 108 T CA 3.408 65.558 62.100 0.084 0.000 1.118 108 T CB -0.042 68.847 68.868 0.034 0.000 0.909 108 T HN 0.478 8.762 8.240 0.073 0.000 0.501 109 T N 0.788 115.370 114.554 0.047 0.000 2.592 109 T HA -0.389 3.975 4.350 0.023 0.000 0.267 109 T C 1.173 175.879 174.700 0.011 0.000 1.060 109 T CA 3.019 65.135 62.100 0.026 0.000 1.167 109 T CB -0.471 68.409 68.868 0.019 0.000 0.863 109 T HN -0.250 8.241 8.240 0.051 -0.221 0.431 110 G N 1.186 109.986 108.800 -0.001 0.000 2.664 110 G HA2 0.037 3.956 3.960 -0.068 0.000 0.216 110 G HA3 0.037 3.950 3.960 -0.077 0.000 0.216 110 G C -1.013 173.823 174.900 -0.107 0.000 1.243 110 G CA 0.031 45.096 45.100 -0.058 0.000 0.859 110 G HN -0.375 7.927 8.290 0.019 0.000 0.574 111 T N 1.977 116.465 114.554 -0.109 0.000 3.798 111 T HA 0.043 4.365 4.350 -0.047 0.000 0.339 111 T C -2.173 172.589 174.700 0.103 0.000 0.967 111 T CA 0.167 62.165 62.100 -0.170 0.000 1.046 111 T CB 1.653 70.124 68.868 -0.662 0.000 1.092 111 T HN 0.060 8.280 8.240 -0.034 0.000 0.465 112 N N 7.381 126.235 118.700 0.256 0.000 2.438 112 N HA 0.019 5.133 4.740 0.283 -0.204 0.267 112 N C 0.366 176.129 175.510 0.421 0.000 1.222 112 N CA 0.935 54.180 53.050 0.324 0.000 0.930 112 N CB 1.104 39.753 38.487 0.270 0.000 1.083 112 N HN 0.219 8.807 8.380 0.345 0.000 0.476 113 L N 7.820 129.298 121.223 0.425 0.000 2.201 113 L HA -0.206 4.281 4.340 0.244 0.000 0.212 113 L C 0.637 177.686 176.870 0.298 0.000 1.105 113 L CA 2.524 57.543 54.840 0.298 0.000 0.775 113 L CB -0.166 42.005 42.059 0.186 0.000 0.913 113 L HN 0.525 8.985 8.230 0.383 0.000 0.440 114 F N 0.252 120.304 119.950 0.169 0.000 2.026 114 F HA -0.448 4.179 4.527 0.167 0.000 0.296 114 F C 1.256 177.199 175.800 0.238 0.000 1.133 114 F CA 2.012 60.133 58.000 0.202 0.000 1.188 114 F CB -0.824 38.328 39.000 0.252 0.000 0.968 114 F HN -0.314 8.243 8.300 0.428 0.000 0.476 115 L N -2.239 119.075 121.223 0.151 0.000 1.978 115 L HA -0.538 3.592 4.340 -0.349 0.000 0.218 115 L C 2.084 179.046 176.870 0.154 0.000 1.075 115 L CA 3.439 58.210 54.840 -0.114 0.000 0.767 115 L CB -0.294 41.644 42.059 -0.202 0.000 0.890 115 L HN -0.172 8.507 8.230 0.219 -0.318 0.434 116 V N -1.763 118.289 119.914 0.230 0.000 2.295 116 V HA -0.537 3.741 4.120 0.263 0.000 0.246 116 V C 1.640 177.853 176.094 0.198 0.000 1.049 116 V CA 4.403 66.844 62.300 0.234 0.000 1.024 116 V CB -0.719 31.255 31.823 0.251 0.000 0.648 116 V HN -0.746 7.600 8.190 0.260 0.000 0.447 117 A N -0.954 121.968 122.820 0.170 0.000 1.877 117 A HA -0.348 3.992 4.320 0.033 0.000 0.216 117 A C 1.987 179.703 177.584 0.220 0.000 1.186 117 A CA 3.305 55.423 52.037 0.136 0.000 0.620 117 A CB -1.047 18.036 19.000 0.137 0.000 0.822 117 A HN 0.125 8.387 8.150 0.186 0.000 0.443 118 A N -2.163 120.844 122.820 0.311 0.000 1.933 118 A HA -0.391 4.112 4.320 0.305 0.000 0.218 118 A C 1.538 179.338 177.584 0.359 0.000 1.175 118 A CA 3.048 55.282 52.037 0.329 0.000 0.628 118 A CB -0.569 18.642 19.000 0.352 0.000 0.814 118 A HN 0.315 8.677 8.150 0.354 0.000 0.444 119 H N 0.221 119.430 119.070 0.231 0.000 2.333 119 H HA -0.079 4.601 4.556 0.207 0.000 0.302 119 H C 2.505 177.988 175.328 0.259 0.000 1.075 119 H CA 3.267 59.450 56.048 0.226 0.000 1.348 119 H CB 0.527 30.423 29.762 0.223 0.000 1.393 119 H HN -0.237 8.297 8.280 0.423 0.000 0.509 120 E N -1.090 119.266 120.200 0.260 0.000 2.072 120 E HA -0.255 4.213 4.350 0.197 0.000 0.191 120 E C 2.582 179.246 176.600 0.106 0.000 0.985 120 E CA 2.310 58.786 56.400 0.127 0.000 0.801 120 E CB -0.524 29.136 29.700 -0.065 0.000 0.750 120 E HN 0.190 8.750 8.360 0.334 0.000 0.452 121 I N -1.265 119.383 120.570 0.130 0.000 2.286 121 I HA -0.389 3.835 4.170 0.091 0.000 0.248 121 I C 2.110 178.352 176.117 0.209 0.000 1.115 121 I CA 2.121 63.523 61.300 0.170 0.000 1.392 121 I CB -1.676 36.461 38.000 0.228 0.000 1.065 121 I HN 0.226 8.526 8.210 0.151 0.000 0.418 122 G N -0.692 108.295 108.800 0.312 0.000 2.446 122 G HA2 -0.367 3.842 3.960 0.414 0.000 0.217 122 G HA3 -0.367 3.748 3.960 0.258 0.000 0.217 122 G C 1.542 176.469 174.900 0.045 0.000 1.168 122 G CA 2.233 47.492 45.100 0.265 0.000 0.771 122 G HN -0.157 8.264 8.290 0.327 0.066 0.551 123 H N 2.210 121.331 119.070 0.086 0.000 2.352 123 H HA 0.005 4.989 4.556 0.383 -0.199 0.299 123 H C 3.308 178.725 175.328 0.148 0.000 1.097 123 H CA 3.145 59.312 56.048 0.200 0.000 1.311 123 H CB -0.146 29.683 29.762 0.111 0.000 1.377 123 H HN 0.008 8.253 8.280 0.065 0.075 0.504 124 S N -0.587 115.210 115.700 0.161 0.000 2.447 124 S HA -0.195 4.374 4.470 0.078 -0.052 0.233 124 S C 1.840 176.505 174.600 0.110 0.000 1.006 124 S CA 3.635 61.904 58.200 0.115 0.000 0.957 124 S CB -0.146 63.136 63.200 0.137 0.000 0.773 124 S HN -0.069 8.266 8.310 0.158 0.069 0.507 125 L N -2.203 119.005 121.223 -0.024 0.000 2.607 125 L HA 0.003 4.470 4.340 0.211 0.000 0.228 125 L C -0.967 175.856 176.870 -0.078 0.000 1.123 125 L CA 0.182 54.947 54.840 -0.124 0.000 0.890 125 L CB 0.595 42.119 42.059 -0.891 0.000 1.103 125 L HN -0.256 7.794 8.230 -0.055 0.148 0.468 126 G N -2.899 105.929 108.800 0.047 0.000 2.905 126 G HA2 -0.272 3.929 3.960 0.143 0.000 0.196 126 G HA3 -0.272 3.693 3.960 0.009 0.000 0.196 126 G C -1.742 173.281 174.900 0.204 0.000 1.044 126 G CA -0.243 44.940 45.100 0.138 0.000 0.778 126 G HN -0.780 7.595 8.290 0.143 0.000 0.474 127 L N 1.009 122.274 121.223 0.071 0.000 2.367 127 L HA 0.167 4.477 4.340 -0.051 0.000 0.275 127 L C -0.965 175.658 176.870 -0.411 0.000 1.129 127 L CA 0.246 55.038 54.840 -0.079 0.000 0.839 127 L CB -0.047 42.024 42.059 0.020 0.000 1.133 127 L HN -0.868 7.402 8.230 0.066 0.000 0.453 128 F N 5.876 125.348 119.950 -0.796 0.000 2.463 128 F HA 0.087 3.862 4.527 -1.254 0.000 0.225 128 F C -0.852 174.572 175.800 -0.628 0.000 1.146 128 F CA -1.275 56.102 58.000 -1.039 0.000 0.956 128 F CB 2.332 40.620 39.000 -1.187 0.000 1.076 128 F HN 0.417 8.565 8.300 -0.252 0.000 0.649 129 H N -1.213 117.530 119.070 -0.545 0.000 2.727 129 H HA 0.301 4.865 4.556 -0.249 -0.157 0.330 129 H C -1.116 174.100 175.328 -0.186 0.000 0.986 129 H CA -1.091 54.708 56.048 -0.415 0.000 1.251 129 H CB 1.777 31.147 29.762 -0.653 0.000 1.493 129 H HN -0.197 7.792 8.280 -0.484 0.000 0.515 130 S N 4.208 119.973 115.700 0.108 0.000 2.422 130 S HA 0.119 4.639 4.470 0.085 0.000 0.298 130 S C -0.636 174.068 174.600 0.174 0.000 1.118 130 S CA -1.574 56.705 58.200 0.133 0.000 1.083 130 S CB 0.451 63.762 63.200 0.185 0.000 0.971 130 S HN 0.655 8.948 8.310 0.163 0.115 0.478 131 A N 8.806 131.696 122.820 0.117 0.000 2.990 131 A HA 0.125 4.605 4.320 0.266 0.000 0.282 131 A C -1.054 176.626 177.584 0.161 0.000 1.688 131 A CA 0.078 52.215 52.037 0.166 0.000 1.391 131 A CB -1.417 17.625 19.000 0.071 0.000 1.112 131 A HN 0.788 8.974 8.150 0.060 0.000 0.588 132 N N 2.829 121.643 118.700 0.191 0.000 2.441 132 N HA 0.089 4.840 4.740 0.018 0.000 0.257 132 N C 0.175 175.596 175.510 -0.148 0.000 1.058 132 N CA 0.393 53.468 53.050 0.042 0.000 0.853 132 N CB 1.546 40.077 38.487 0.073 0.000 1.694 132 N HN -0.022 8.527 8.380 0.370 0.053 0.542 133 T N -3.531 110.846 114.554 -0.294 0.000 13.487 133 T HA -0.337 3.277 4.350 -1.227 0.000 0.410 133 T C 0.603 175.197 174.700 -0.178 0.000 1.510 133 T CA 2.737 64.442 62.100 -0.657 0.000 2.465 133 T CB -1.735 66.691 68.868 -0.736 0.000 2.681 133 T HN 0.012 8.253 8.240 0.002 0.000 0.404 134 E N 2.761 122.909 120.200 -0.087 0.000 2.274 134 E HA -0.205 4.188 4.350 0.071 0.000 0.194 134 E C 0.673 177.328 176.600 0.093 0.000 0.996 134 E CA 1.881 58.297 56.400 0.027 0.000 0.840 134 E CB -0.680 29.024 29.700 0.007 0.000 0.772 134 E HN 0.243 8.484 8.360 -0.126 0.043 0.491 135 A N -1.621 121.259 122.820 0.100 0.000 2.264 135 A HA -0.135 4.254 4.320 0.115 0.000 0.207 135 A C 0.288 177.990 177.584 0.197 0.000 1.196 135 A CA 0.436 52.556 52.037 0.138 0.000 0.778 135 A CB -0.374 18.710 19.000 0.140 0.000 0.779 135 A HN -0.376 7.926 8.150 0.069 -0.111 0.483 136 L N -4.342 117.020 121.223 0.232 0.000 3.153 136 L HA -0.474 3.991 4.340 0.208 0.000 0.369 136 L C -0.070 177.042 176.870 0.404 0.000 3.110 136 L CA 2.805 57.816 54.840 0.284 0.000 2.423 136 L CB -1.107 41.155 42.059 0.338 0.000 2.474 136 L HN -0.544 7.706 8.230 0.198 0.099 0.797 137 M N -1.425 118.400 119.600 0.376 0.000 3.201 137 M HA 0.023 4.850 4.480 0.577 0.000 0.194 137 M C -0.563 176.010 176.300 0.455 0.000 1.313 137 M CA -2.276 53.257 55.300 0.389 0.000 1.332 137 M CB -3.220 29.458 32.600 0.129 0.000 1.542 137 M HN -0.405 7.959 8.290 0.281 0.094 0.428 138 Y N 3.140 123.637 120.300 0.329 0.000 2.304 138 Y HA 0.202 5.002 4.550 0.142 -0.166 0.328 138 Y C -1.355 174.679 175.900 0.224 0.000 1.123 138 Y CA -1.469 56.752 58.100 0.201 0.000 1.218 138 Y CB 0.960 39.495 38.460 0.125 0.000 1.207 138 Y HN -0.381 8.073 8.280 0.524 0.141 0.495 139 P HA -0.184 4.007 4.420 -0.381 0.000 0.218 139 P C -1.666 175.531 177.300 -0.172 0.000 1.146 139 P CA 1.097 63.903 63.100 -0.490 0.000 0.820 139 P CB 0.238 31.478 31.700 -0.767 0.000 0.778 140 L N -5.003 116.129 121.223 -0.151 0.000 2.362 140 L HA 0.371 4.763 4.340 0.087 0.000 0.271 140 L C -1.447 175.554 176.870 0.219 0.000 1.002 140 L CA -1.179 53.706 54.840 0.076 0.000 0.818 140 L CB 2.294 44.407 42.059 0.089 0.000 1.298 140 L HN -0.783 7.159 8.230 -0.412 0.041 0.420 141 Y N 4.714 125.043 120.300 0.048 0.000 2.436 141 Y HA -0.031 4.467 4.550 -0.086 0.000 0.336 141 Y C -0.618 175.320 175.900 0.064 0.000 1.049 141 Y CA 0.431 58.525 58.100 -0.011 0.000 1.294 141 Y CB 0.468 38.905 38.460 -0.038 0.000 1.179 141 Y HN 0.414 8.850 8.280 0.260 0.000 0.520 142 H N 6.871 125.680 119.070 -0.435 0.000 3.352 142 H HA 0.190 4.652 4.556 -0.156 0.000 0.258 142 H C -1.041 174.017 175.328 -0.451 0.000 1.429 142 H CA -0.609 55.245 56.048 -0.324 0.000 1.923 142 H CB 0.502 30.143 29.762 -0.201 0.000 1.517 142 H HN 0.445 8.370 8.280 -0.591 0.000 0.639 143 S N -0.663 114.867 115.700 -0.283 0.000 2.666 143 S HA 0.078 4.343 4.470 -0.342 0.000 0.165 143 S C -1.546 172.961 174.600 -0.156 0.000 0.865 143 S CA 0.100 58.163 58.200 -0.227 0.000 1.038 143 S CB 0.516 63.675 63.200 -0.068 0.000 1.507 143 S HN -0.144 8.105 8.310 -0.102 0.000 0.422 144 L N 6.159 127.219 121.223 -0.272 0.000 2.356 144 L HA 0.203 4.498 4.340 -0.076 0.000 0.282 144 L C 1.121 177.942 176.870 -0.082 0.000 1.132 144 L CA -0.268 54.475 54.840 -0.162 0.000 0.923 144 L CB -0.845 41.061 42.059 -0.254 0.000 1.278 144 L HN 0.294 8.252 8.230 -0.453 0.000 0.436 145 T N 3.349 117.881 114.554 -0.037 0.000 2.720 145 T HA -0.262 4.084 4.350 -0.006 0.000 0.268 145 T C 0.198 174.903 174.700 0.009 0.000 1.037 145 T CA 2.833 64.928 62.100 -0.009 0.000 1.144 145 T CB 0.062 68.929 68.868 -0.003 0.000 0.864 145 T HN -0.092 8.127 8.240 -0.035 0.000 0.444 146 D N 3.086 123.493 120.400 0.012 0.000 2.500 146 D HA 0.189 4.850 4.640 0.036 0.000 0.219 146 D C -0.126 176.204 176.300 0.049 0.000 1.137 146 D CA -0.266 53.752 54.000 0.031 0.000 0.946 146 D CB -0.318 40.498 40.800 0.028 0.000 1.022 146 D HN -0.013 8.325 8.370 0.001 0.033 0.518 147 L N 1.976 123.240 121.223 0.069 0.000 2.353 147 L HA -0.302 4.097 4.340 0.099 0.000 0.220 147 L C 1.647 178.620 176.870 0.171 0.000 1.133 147 L CA 2.129 57.043 54.840 0.124 0.000 0.798 147 L CB -0.236 41.921 42.059 0.163 0.000 0.922 147 L HN 0.109 8.375 8.230 0.061 0.000 0.445 148 T N -3.793 110.833 114.554 0.120 0.000 2.915 148 T HA -0.210 4.213 4.350 0.122 0.000 0.269 148 T C 1.140 175.893 174.700 0.089 0.000 1.071 148 T CA 2.102 64.263 62.100 0.103 0.000 1.132 148 T CB -0.633 68.277 68.868 0.070 0.000 0.878 148 T HN -0.049 8.194 8.240 0.094 0.053 0.479 149 R N 0.153 120.705 120.500 0.086 0.000 2.328 149 R HA 0.034 4.405 4.340 0.052 0.000 0.200 149 R C -0.751 175.623 176.300 0.122 0.000 0.983 149 R CA -1.059 55.086 56.100 0.076 0.000 1.062 149 R CB -0.605 29.730 30.300 0.058 0.000 0.956 149 R HN -0.603 7.687 8.270 0.084 0.031 0.479 150 F N 3.041 122.966 119.950 -0.042 0.000 2.509 150 F HA -0.027 4.445 4.527 -0.093 0.000 0.350 150 F C -1.230 174.520 175.800 -0.083 0.000 1.220 150 F CA -0.899 57.042 58.000 -0.098 0.000 1.151 150 F CB -0.837 38.046 39.000 -0.195 0.000 1.379 150 F HN -0.888 7.433 8.300 0.205 0.102 0.610 151 R N 6.111 126.553 120.500 -0.096 0.000 2.803 151 R HA 0.313 4.475 4.340 -0.296 0.000 0.276 151 R C -1.295 174.919 176.300 -0.143 0.000 0.978 151 R CA -1.799 54.191 56.100 -0.185 0.000 0.939 151 R CB 2.095 32.349 30.300 -0.076 0.000 1.179 151 R HN -0.544 7.774 8.270 0.079 0.000 0.472 152 L N 2.098 123.222 121.223 -0.164 0.000 2.315 152 L HA 0.122 4.442 4.340 -0.034 0.000 0.283 152 L C 0.491 177.342 176.870 -0.032 0.000 1.089 152 L CA -0.585 54.204 54.840 -0.085 0.000 0.833 152 L CB 0.148 42.139 42.059 -0.113 0.000 1.170 152 L HN 0.162 8.269 8.230 -0.205 0.000 0.442 153 S N 3.806 119.513 115.700 0.012 0.000 2.580 153 S HA -0.118 4.357 4.470 0.009 0.000 0.266 153 S C 0.967 175.573 174.600 0.010 0.000 1.354 153 S CA -0.581 57.630 58.200 0.019 0.000 1.008 153 S CB 1.596 64.821 63.200 0.042 0.000 0.898 153 S HN 0.131 8.464 8.310 0.039 0.000 0.555 154 Q N 1.853 121.660 119.800 0.012 0.000 2.124 154 Q HA -0.346 3.990 4.340 -0.007 0.000 0.202 154 Q C 1.596 177.603 176.000 0.013 0.000 0.977 154 Q CA 3.451 59.258 55.803 0.007 0.000 0.850 154 Q CB -0.307 28.438 28.738 0.011 0.000 0.901 154 Q HN 0.635 8.913 8.270 0.015 0.000 0.429 155 D N -2.480 117.948 120.400 0.046 0.000 2.106 155 D HA -0.365 4.349 4.640 0.123 0.000 0.191 155 D C 1.961 178.268 176.300 0.012 0.000 0.997 155 D CA 3.459 57.518 54.000 0.098 0.000 0.834 155 D CB -0.410 40.478 40.800 0.147 0.000 0.956 155 D HN 0.087 8.460 8.370 0.050 0.027 0.448 156 D N -0.756 119.646 120.400 0.004 0.000 2.097 156 D HA -0.235 4.315 4.640 -0.150 0.000 0.195 156 D C 2.556 178.771 176.300 -0.141 0.000 0.989 156 D CA 3.099 57.056 54.000 -0.071 0.000 0.827 156 D CB -0.276 40.537 40.800 0.021 0.000 0.966 156 D HN -0.521 7.878 8.370 0.048 0.000 0.456 157 I N 0.070 120.592 120.570 -0.080 0.000 2.091 157 I HA -0.668 3.467 4.170 -0.059 0.000 0.239 157 I C 1.895 177.950 176.117 -0.102 0.000 1.061 157 I CA 4.244 65.502 61.300 -0.071 0.000 1.317 157 I CB -0.126 37.848 38.000 -0.044 0.000 1.031 157 I HN -0.645 7.538 8.210 -0.045 0.000 0.401 158 N N -0.416 118.222 118.700 -0.102 0.000 2.043 158 N HA -0.312 4.548 4.740 -0.057 -0.154 0.193 158 N C 2.740 178.120 175.510 -0.217 0.000 1.037 158 N CA 2.738 55.730 53.050 -0.096 0.000 0.851 158 N CB -0.707 37.763 38.487 -0.028 0.000 1.027 158 N HN 0.096 8.432 8.380 -0.074 0.000 0.422 159 G N -0.268 108.201 108.800 -0.551 0.000 2.491 159 G HA2 -0.298 3.229 3.960 -0.722 0.000 0.218 159 G HA3 -0.298 1.991 3.960 -2.785 0.000 0.218 159 G C 1.467 176.042 174.900 -0.543 0.000 1.180 159 G CA 1.956 46.384 45.100 -1.119 0.000 0.774 159 G HN -0.111 7.891 8.290 -0.480 0.000 0.562 160 I N 1.875 122.236 120.570 -0.348 0.000 2.928 160 I HA -0.375 3.775 4.170 -0.129 -0.058 0.266 160 I C 0.708 176.823 176.117 -0.003 0.000 1.234 160 I CA 1.379 62.619 61.300 -0.100 0.000 1.483 160 I CB -0.001 38.022 38.000 0.038 0.000 1.097 160 I HN 0.016 7.990 8.210 -0.393 0.000 0.455 161 Q N 0.619 120.398 119.800 -0.035 0.000 2.050 161 Q HA -0.447 3.919 4.340 0.044 0.000 0.202 161 Q C 2.009 178.011 176.000 0.004 0.000 0.980 161 Q CA 3.771 59.577 55.803 0.004 0.000 0.840 161 Q CB 0.048 28.775 28.738 -0.018 0.000 0.898 161 Q HN 0.017 8.193 8.270 -0.097 0.035 0.424 162 S N -2.474 113.206 115.700 -0.032 0.000 2.515 162 S HA -0.215 4.261 4.470 0.010 0.000 0.231 162 S C 1.142 175.732 174.600 -0.017 0.000 0.987 162 S CA 2.436 60.630 58.200 -0.009 0.000 0.936 162 S CB -0.405 62.800 63.200 0.007 0.000 0.766 162 S HN -0.404 7.751 8.310 -0.080 0.106 0.528 163 L N -1.351 119.839 121.223 -0.055 0.000 2.194 163 L HA -0.016 4.260 4.340 -0.107 0.000 0.197 163 L C 1.998 178.805 176.870 -0.105 0.000 1.106 163 L CA 2.309 57.071 54.840 -0.130 0.000 0.785 163 L CB 0.289 42.200 42.059 -0.248 0.000 0.960 163 L HN -0.678 7.390 8.230 -0.061 0.126 0.465 164 Y N -3.093 117.233 120.300 0.043 0.000 2.517 164 Y HA -0.104 4.475 4.550 0.050 0.000 0.281 164 Y C 0.306 176.229 175.900 0.039 0.000 1.125 164 Y CA 0.666 58.797 58.100 0.052 0.000 1.283 164 Y CB 0.572 39.079 38.460 0.079 0.000 1.042 164 Y HN -0.332 8.021 8.280 0.122 0.000 0.547 165 G N -0.850 108.041 108.800 0.151 0.000 3.355 165 G HA2 -0.218 3.832 3.960 0.069 0.000 0.686 165 G HA3 -0.218 3.796 3.960 0.091 0.000 0.686 165 G C -2.795 172.154 174.900 0.082 0.000 1.097 165 G CA -1.283 43.873 45.100 0.094 0.000 0.881 165 G HN -0.746 7.622 8.290 0.130 0.000 0.550 166 P HA 0.009 4.455 4.420 0.043 0.000 0.269 166 P C -1.873 175.449 177.300 0.036 0.000 1.200 166 P CA -1.069 62.055 63.100 0.041 0.000 0.779 166 P CB -0.364 31.352 31.700 0.026 0.000 0.841 167 P HA 0.268 4.702 4.420 0.023 0.000 0.276 167 P C -2.465 174.844 177.300 0.014 0.000 1.230 167 P CA -1.259 61.853 63.100 0.019 0.000 0.776 167 P CB -0.313 31.393 31.700 0.010 0.000 0.888 168 P HA 0.000 4.427 4.420 0.012 0.000 0.216 168 P CA 0.000 63.107 63.100 0.011 0.000 0.800 168 P CB 0.000 31.708 31.700 0.013 0.000 0.726