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 2d86_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEP WKQCAQWLIH CKVLPTNHRV TWDSAQVFDL AQTLRDGVLL DATA SEQUENCE CQLLNNLRAH SINLKEINLR PQMSQFLCLK NIRTFLTACC ETFGMRKSEL DATA SEQUENCE FEAFDLFDVR DFGKVIETLS RLSRTPIALA TGIRPFPSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 1.574 117.272 115.700 -0.004 0.000 2.519 2 S HA 0.090 4.560 4.470 0.001 0.000 0.320 2 S C -0.137 174.467 174.600 0.007 0.000 1.179 2 S CA 0.238 58.439 58.200 0.002 0.000 1.173 2 S CB 0.222 63.425 63.200 0.004 0.000 1.224 2 S HN -0.227 8.081 8.310 -0.004 0.000 0.542 3 S N 3.671 119.377 115.700 0.010 0.000 2.501 3 S HA 0.165 4.642 4.470 0.011 0.000 0.301 3 S C 0.266 174.878 174.600 0.020 0.000 1.096 3 S CA -0.500 57.708 58.200 0.013 0.000 1.063 3 S CB 1.810 65.016 63.200 0.011 0.000 1.042 3 S HN -0.129 8.187 8.310 0.009 0.000 0.494 4 G N 4.447 113.259 108.800 0.020 0.000 2.265 4 G HA2 -0.136 3.841 3.960 0.028 0.000 0.240 4 G HA3 -0.136 3.837 3.960 0.021 0.000 0.240 4 G C -0.803 174.114 174.900 0.028 0.000 1.270 4 G CA 0.225 45.340 45.100 0.024 0.000 0.901 4 G HN 0.155 8.455 8.290 0.016 0.000 0.507 5 S N 1.022 116.744 115.700 0.036 0.000 2.638 5 S HA 0.223 4.713 4.470 0.034 0.000 0.302 5 S C -0.592 174.031 174.600 0.039 0.000 1.096 5 S CA -0.387 57.837 58.200 0.040 0.000 0.953 5 S CB 2.102 65.334 63.200 0.055 0.000 1.107 5 S HN -0.075 8.259 8.310 0.041 0.000 0.503 6 S N 0.850 116.570 115.700 0.035 0.000 2.672 6 S HA 0.329 4.817 4.470 0.030 0.000 0.291 6 S C -0.878 173.739 174.600 0.028 0.000 1.145 6 S CA -0.183 58.034 58.200 0.029 0.000 1.013 6 S CB 0.860 64.073 63.200 0.021 0.000 1.017 6 S HN 0.175 8.506 8.310 0.035 0.000 0.487 7 G N 1.929 110.744 108.800 0.025 0.000 2.371 7 G HA2 -0.179 3.786 3.960 0.009 0.000 0.663 7 G HA3 -0.179 3.792 3.960 0.019 0.000 0.663 7 G C -2.114 172.797 174.900 0.018 0.000 1.311 7 G CA -0.856 44.254 45.100 0.018 0.000 0.985 7 G HN -0.088 8.217 8.290 0.025 0.000 0.566 8 M N 2.040 121.641 119.600 0.001 0.000 2.188 8 M HA 0.203 4.669 4.480 -0.023 0.000 0.357 8 M C -0.686 175.611 176.300 -0.004 0.000 1.204 8 M CA 0.135 55.422 55.300 -0.022 0.000 1.095 8 M CB 1.007 33.575 32.600 -0.054 0.000 1.604 8 M HN 0.029 8.317 8.290 -0.003 0.000 0.464 9 E N 5.180 125.379 120.200 -0.001 0.000 2.319 9 E HA 0.392 4.806 4.350 0.106 0.000 0.268 9 E C -1.151 175.452 176.600 0.004 0.000 1.050 9 E CA -2.843 53.606 56.400 0.082 0.000 0.878 9 E CB 0.410 30.308 29.700 0.330 0.000 1.066 9 E HN 0.311 8.647 8.360 -0.039 0.000 0.406 10 P HA -0.061 4.362 4.420 0.005 0.000 0.234 10 P C 0.049 177.427 177.300 0.131 0.000 1.167 10 P CA 1.714 64.858 63.100 0.074 0.000 0.763 10 P CB 0.147 31.910 31.700 0.105 0.000 0.835 11 W N -3.464 117.896 121.300 0.101 0.000 2.737 11 W HA 0.079 4.848 4.660 0.183 0.000 0.262 11 W C 0.148 176.752 176.519 0.142 0.000 1.282 11 W CA 0.881 58.327 57.345 0.168 0.000 1.386 11 W CB -0.622 28.985 29.460 0.245 0.000 1.099 11 W HN -0.118 8.198 8.180 0.345 0.071 0.621 12 K N 1.220 121.039 120.400 -0.970 0.000 2.001 12 K HA -0.256 3.087 4.320 -1.628 0.000 0.208 12 K C 2.797 179.144 176.600 -0.422 0.000 1.048 12 K CA 2.920 58.583 56.287 -1.040 0.000 0.932 12 K CB -0.333 31.694 32.500 -0.787 0.000 0.715 12 K HN -0.759 6.896 8.250 -0.763 0.138 0.437 13 Q N -2.540 117.102 119.800 -0.263 0.000 2.167 13 Q HA -0.275 3.973 4.340 -0.154 0.000 0.202 13 Q C 2.167 178.116 176.000 -0.086 0.000 0.970 13 Q CA 2.666 58.368 55.803 -0.168 0.000 0.855 13 Q CB -0.350 28.273 28.738 -0.191 0.000 0.911 13 Q HN -0.398 7.711 8.270 -0.267 0.000 0.438 14 C N -0.015 119.275 119.300 -0.017 0.000 2.413 14 C HA -0.507 4.015 4.460 0.104 0.000 0.276 14 C C 1.182 176.324 174.990 0.254 0.000 1.236 14 C CA 2.778 61.888 59.018 0.153 0.000 1.735 14 C CB -1.394 26.505 27.740 0.264 0.000 2.031 14 C HN -0.647 7.541 8.230 -0.038 0.019 0.474 15 A N -0.944 121.997 122.820 0.203 0.000 1.915 15 A HA -0.467 4.038 4.320 0.308 0.000 0.220 15 A C 1.877 179.583 177.584 0.205 0.000 1.198 15 A CA 3.547 55.722 52.037 0.231 0.000 0.647 15 A CB -1.023 18.078 19.000 0.168 0.000 0.825 15 A HN -0.401 7.825 8.150 0.127 0.000 0.456 16 Q N -1.349 118.544 119.800 0.155 0.000 1.956 16 Q HA -0.324 4.138 4.340 0.203 0.000 0.208 16 Q C 2.231 178.405 176.000 0.291 0.000 0.998 16 Q CA 2.817 58.740 55.803 0.199 0.000 0.855 16 Q CB -0.685 28.121 28.738 0.113 0.000 0.928 16 Q HN -0.676 7.646 8.270 0.087 0.000 0.418 17 W N 0.875 122.209 121.300 0.057 0.000 2.275 17 W HA -0.424 4.257 4.660 0.034 0.000 0.321 17 W C 2.098 178.710 176.519 0.155 0.000 1.269 17 W CA 4.214 61.606 57.345 0.078 0.000 1.274 17 W CB -0.402 29.099 29.460 0.067 0.000 1.141 17 W HN -0.728 7.631 8.180 0.298 0.000 0.493 18 L N -2.742 118.599 121.223 0.197 0.000 1.990 18 L HA -0.609 3.606 4.340 -0.208 0.000 0.213 18 L C 2.302 179.127 176.870 -0.076 0.000 1.072 18 L CA 3.488 58.325 54.840 -0.004 0.000 0.755 18 L CB -0.401 41.747 42.059 0.148 0.000 0.889 18 L HN -0.518 7.945 8.230 0.394 0.003 0.432 19 I N -1.664 118.917 120.570 0.019 0.000 2.151 19 I HA -0.549 3.802 4.170 -0.072 -0.224 0.243 19 I C 3.287 179.344 176.117 -0.100 0.000 1.080 19 I CA 3.690 64.967 61.300 -0.037 0.000 1.339 19 I CB -0.207 37.790 38.000 -0.006 0.000 1.039 19 I HN -0.474 7.732 8.210 0.101 0.064 0.409 20 H N -0.422 118.584 119.070 -0.107 0.000 2.423 20 H HA -0.237 4.274 4.556 -0.075 0.000 0.297 20 H C 2.036 177.244 175.328 -0.200 0.000 1.075 20 H CA 4.014 59.992 56.048 -0.118 0.000 1.342 20 H CB 0.056 29.772 29.762 -0.077 0.000 1.395 20 H HN -0.083 8.324 8.280 0.213 0.000 0.530 21 C N -3.637 115.516 119.300 -0.245 0.000 2.511 21 C HA -0.172 4.106 4.460 -0.304 0.000 0.277 21 C C -1.192 173.680 174.990 -0.197 0.000 1.451 21 C CA 1.840 60.641 59.018 -0.362 0.000 1.735 21 C CB -1.083 26.204 27.740 -0.756 0.000 1.704 21 C HN 0.281 8.123 8.230 -0.281 0.220 0.571 22 K N -3.624 116.690 120.400 -0.143 0.000 3.181 22 K HA -0.274 3.987 4.320 -0.099 0.000 0.269 22 K C -1.291 175.251 176.600 -0.095 0.000 1.097 22 K CA 1.033 57.258 56.287 -0.102 0.000 0.783 22 K CB -3.155 29.302 32.500 -0.072 0.000 1.267 22 K HN -0.331 7.614 8.250 -0.142 0.219 0.484 23 V N -9.349 110.497 119.914 -0.113 0.000 3.431 23 V HA 0.264 4.340 4.120 -0.073 0.000 0.255 23 V C -0.862 175.153 176.094 -0.132 0.000 1.403 23 V CA -0.265 61.977 62.300 -0.096 0.000 1.101 23 V CB 1.885 33.658 31.823 -0.084 0.000 0.891 23 V HN -0.303 7.811 8.190 -0.127 0.000 0.446 24 L N -0.183 120.946 121.223 -0.156 0.000 2.370 24 L HA 0.526 4.630 4.340 -0.392 0.000 0.266 24 L C -2.303 174.465 176.870 -0.170 0.000 1.002 24 L CA -3.293 51.383 54.840 -0.274 0.000 0.818 24 L CB 2.072 43.960 42.059 -0.286 0.000 1.325 24 L HN -0.861 7.294 8.230 -0.125 0.000 0.418 25 P HA 0.162 4.561 4.420 -0.034 0.000 0.271 25 P C 0.762 178.088 177.300 0.044 0.000 1.218 25 P CA -0.490 62.600 63.100 -0.017 0.000 0.780 25 P CB 0.792 32.528 31.700 0.061 0.000 0.901 26 T N -0.954 113.609 114.554 0.015 0.000 2.929 26 T HA -0.296 4.056 4.350 0.003 0.000 0.271 26 T C 0.075 174.815 174.700 0.067 0.000 1.085 26 T CA 2.692 64.801 62.100 0.014 0.000 1.125 26 T CB -0.404 68.446 68.868 -0.030 0.000 0.874 26 T HN 0.129 8.364 8.240 -0.008 0.000 0.494 27 N N 0.456 119.226 118.700 0.116 0.000 2.275 27 N HA 0.097 4.909 4.740 0.119 0.000 0.236 27 N C -1.540 174.165 175.510 0.326 0.000 1.154 27 N CA -0.406 52.748 53.050 0.173 0.000 0.866 27 N CB 0.513 39.086 38.487 0.144 0.000 1.093 27 N HN -0.258 8.140 8.380 0.107 0.047 0.515 28 H N 2.426 121.604 119.070 0.179 0.000 2.935 28 H HA -0.164 4.477 4.556 0.141 0.000 0.376 28 H C 0.318 175.844 175.328 0.329 0.000 1.307 28 H CA 1.601 57.763 56.048 0.190 0.000 1.442 28 H CB 1.955 31.803 29.762 0.142 0.000 1.427 28 H HN -0.193 8.092 8.280 0.316 0.184 0.615 29 R N 1.103 121.438 120.500 -0.275 0.000 2.240 29 R HA -0.116 4.056 4.340 -0.280 0.000 0.203 29 R C 2.015 178.330 176.300 0.026 0.000 1.011 29 R CA 2.614 58.564 56.100 -0.250 0.000 1.007 29 R CB -0.145 29.860 30.300 -0.492 0.000 0.911 29 R HN 0.575 8.230 8.270 -1.026 0.000 0.468 30 V N -5.821 114.122 119.914 0.048 0.000 3.041 30 V HA -0.092 4.191 4.120 0.271 0.000 0.260 30 V C -0.244 176.097 176.094 0.412 0.000 1.105 30 V CA 1.825 64.309 62.300 0.307 0.000 1.125 30 V CB 0.081 32.160 31.823 0.427 0.000 0.730 30 V HN -0.854 7.182 8.190 -0.191 0.040 0.479 31 T N -6.397 108.387 114.554 0.384 0.000 3.113 31 T HA -0.079 4.372 4.350 0.167 0.000 0.256 31 T C 0.443 175.258 174.700 0.191 0.000 1.131 31 T CA 0.551 62.793 62.100 0.237 0.000 1.074 31 T CB 0.294 69.254 68.868 0.153 0.000 0.944 31 T HN -0.890 7.558 8.240 0.425 0.047 0.516 32 W N 2.124 123.471 121.300 0.078 0.000 2.272 32 W HA 0.007 4.691 4.660 0.040 0.000 0.318 32 W C 1.417 177.993 176.519 0.095 0.000 1.255 32 W CA 0.088 57.468 57.345 0.059 0.000 1.200 32 W CB 0.689 30.168 29.460 0.032 0.000 1.170 32 W HN -0.764 7.659 8.180 0.698 0.175 0.549 33 D N 3.350 123.891 120.400 0.236 0.000 2.123 33 D HA -0.371 4.367 4.640 0.163 0.000 0.196 33 D C 0.446 176.888 176.300 0.236 0.000 0.992 33 D CA 2.561 56.673 54.000 0.186 0.000 0.833 33 D CB -0.719 40.144 40.800 0.104 0.000 0.954 33 D HN 0.225 8.687 8.370 0.152 0.000 0.455 34 S N -0.164 115.682 115.700 0.244 0.000 2.440 34 S HA -0.191 4.362 4.470 0.138 0.000 0.238 34 S C -0.168 174.525 174.600 0.154 0.000 1.010 34 S CA 0.754 59.057 58.200 0.172 0.000 0.972 34 S CB -0.312 62.972 63.200 0.141 0.000 0.774 34 S HN -0.125 8.355 8.310 0.296 0.008 0.501 35 A N 0.673 123.634 122.820 0.235 0.000 2.409 35 A HA -0.129 4.382 4.320 0.040 -0.167 0.246 35 A C -0.743 176.946 177.584 0.176 0.000 1.099 35 A CA 0.651 52.803 52.037 0.191 0.000 0.789 35 A CB 0.886 20.086 19.000 0.334 0.000 1.053 35 A HN -0.527 7.634 8.150 0.319 0.180 0.503 36 Q N -3.025 116.642 119.800 -0.222 0.000 2.534 36 Q HA 0.136 4.189 4.340 -0.477 0.000 0.290 36 Q C 0.996 176.203 176.000 -1.322 0.000 0.991 36 Q CA -1.478 53.950 55.803 -0.626 0.000 0.783 36 Q CB 3.647 32.238 28.738 -0.245 0.000 1.470 36 Q HN -0.225 7.888 8.270 -0.261 0.000 0.406 37 V N -0.209 118.697 119.914 -1.680 0.000 2.311 37 V HA -0.537 2.713 4.120 -1.450 0.000 0.256 37 V C 1.442 177.028 176.094 -0.847 0.000 1.077 37 V CA 3.796 65.349 62.300 -1.246 0.000 1.067 37 V CB -0.763 30.697 31.823 -0.606 0.000 0.659 37 V HN 0.677 7.960 8.190 -1.512 0.000 0.451 38 F N 1.240 120.764 119.950 -0.710 0.000 2.026 38 F HA -0.400 3.779 4.527 -0.580 0.000 0.296 38 F C 1.528 177.010 175.800 -0.530 0.000 1.133 38 F CA 2.452 60.119 58.000 -0.555 0.000 1.188 38 F CB -0.775 38.000 39.000 -0.374 0.000 0.968 38 F HN -0.082 7.971 8.300 -0.383 0.017 0.476 39 D N -1.210 119.055 120.400 -0.226 0.000 2.160 39 D HA -0.436 4.038 4.640 -0.276 0.000 0.189 39 D C 2.353 178.534 176.300 -0.198 0.000 1.003 39 D CA 3.433 57.285 54.000 -0.247 0.000 0.846 39 D CB -0.686 39.985 40.800 -0.215 0.000 0.949 39 D HN -0.499 7.728 8.370 -0.239 0.000 0.446 40 L N -2.654 118.426 121.223 -0.238 0.000 2.201 40 L HA -0.136 4.253 4.340 0.081 0.000 0.212 40 L C 0.885 177.578 176.870 -0.296 0.000 1.105 40 L CA 2.477 57.267 54.840 -0.083 0.000 0.775 40 L CB -0.236 41.918 42.059 0.159 0.000 0.913 40 L HN -0.709 7.294 8.230 -0.378 0.000 0.440 41 A N -3.257 119.103 122.820 -0.768 0.000 2.169 41 A HA -0.107 3.596 4.320 -1.029 0.000 0.212 41 A C 2.171 179.589 177.584 -0.276 0.000 1.153 41 A CA 2.127 53.575 52.037 -0.981 0.000 0.756 41 A CB -0.325 17.803 19.000 -1.452 0.000 0.813 41 A HN -0.137 7.416 8.150 -0.727 0.161 0.471 42 Q N -0.935 118.782 119.800 -0.139 0.000 2.107 42 Q HA -0.236 4.094 4.340 -0.017 0.000 0.195 42 Q C 2.002 177.988 176.000 -0.025 0.000 0.964 42 Q CA 2.623 58.394 55.803 -0.054 0.000 0.833 42 Q CB 0.236 28.907 28.738 -0.113 0.000 0.910 42 Q HN 0.044 8.019 8.270 -0.178 0.188 0.465 43 T N 0.277 114.829 114.554 -0.003 0.000 2.869 43 T HA -0.331 4.048 4.350 0.048 0.000 0.270 43 T C 0.804 175.537 174.700 0.055 0.000 1.082 43 T CA 3.555 65.689 62.100 0.057 0.000 1.123 43 T CB -0.170 68.792 68.868 0.156 0.000 0.856 43 T HN -0.696 7.530 8.240 -0.024 0.000 0.499 44 L N -4.580 116.670 121.223 0.045 0.000 2.575 44 L HA 0.170 4.535 4.340 0.041 0.000 0.228 44 L C 1.543 178.447 176.870 0.056 0.000 1.075 44 L CA 0.227 55.096 54.840 0.048 0.000 0.867 44 L CB -0.053 42.044 42.059 0.064 0.000 1.097 44 L HN -0.570 7.613 8.230 0.023 0.060 0.485 45 R N 1.113 121.642 120.500 0.048 0.000 2.174 45 R HA -0.478 3.917 4.340 0.093 0.000 0.253 45 R C 1.580 177.979 176.300 0.164 0.000 1.165 45 R CA 3.562 59.712 56.100 0.083 0.000 0.984 45 R CB -0.771 29.542 30.300 0.022 0.000 0.873 45 R HN -0.485 7.672 8.270 0.017 0.124 0.456 46 D N -4.476 115.996 120.400 0.120 0.000 2.162 46 D HA -0.138 4.611 4.640 0.182 0.000 0.203 46 D C 0.340 176.710 176.300 0.117 0.000 0.967 46 D CA 2.641 56.720 54.000 0.132 0.000 0.840 46 D CB 1.190 42.044 40.800 0.091 0.000 0.972 46 D HN -0.676 7.709 8.370 0.081 0.033 0.482 47 G N -2.045 106.811 108.800 0.092 0.000 2.132 47 G HA2 -0.367 3.646 3.960 0.050 0.000 0.234 47 G HA3 -0.367 3.657 3.960 0.108 0.000 0.234 47 G C -0.015 174.932 174.900 0.078 0.000 0.989 47 G CA 0.685 45.834 45.100 0.082 0.000 0.676 47 G HN 0.280 8.504 8.290 0.078 0.113 0.522 48 V N -0.520 119.435 119.914 0.067 0.000 2.878 48 V HA -0.299 3.865 4.120 0.074 0.000 0.250 48 V C 0.719 176.848 176.094 0.057 0.000 1.075 48 V CA 2.143 64.481 62.300 0.064 0.000 1.096 48 V CB -0.093 31.763 31.823 0.056 0.000 0.724 48 V HN -0.183 8.008 8.190 0.064 0.038 0.467 49 L N -0.230 121.018 121.223 0.043 0.000 2.084 49 L HA -0.106 4.255 4.340 0.034 0.000 0.202 49 L C 1.314 178.208 176.870 0.040 0.000 1.074 49 L CA 2.265 57.124 54.840 0.033 0.000 0.757 49 L CB -0.051 42.021 42.059 0.022 0.000 0.918 49 L HN -0.262 7.991 8.230 0.040 0.000 0.444 50 L N -2.328 118.886 121.223 -0.015 0.000 2.030 50 L HA -0.507 3.764 4.340 -0.115 0.000 0.222 50 L C 1.720 178.721 176.870 0.219 0.000 1.082 50 L CA 3.276 58.050 54.840 -0.109 0.000 0.785 50 L CB -0.363 41.353 42.059 -0.572 0.000 0.895 50 L HN -0.200 8.011 8.230 -0.032 0.000 0.439 51 C N -4.082 115.370 119.300 0.252 0.000 2.401 51 C HA -0.446 4.266 4.460 0.420 0.000 0.276 51 C C 1.997 177.110 174.990 0.205 0.000 1.233 51 C CA 4.857 64.049 59.018 0.290 0.000 1.753 51 C CB -1.018 26.838 27.740 0.194 0.000 2.029 51 C HN -0.036 8.298 8.230 0.164 -0.005 0.478 52 Q N -0.750 119.131 119.800 0.135 0.000 2.020 52 Q HA -0.399 3.990 4.340 0.081 0.000 0.202 52 Q C 2.237 178.298 176.000 0.100 0.000 0.982 52 Q CA 2.875 58.732 55.803 0.090 0.000 0.838 52 Q CB -0.322 28.444 28.738 0.048 0.000 0.899 52 Q HN -0.088 8.137 8.270 0.117 0.115 0.423 53 L N 0.527 121.815 121.223 0.109 0.000 2.011 53 L HA -0.413 3.932 4.340 0.008 0.000 0.225 53 L C 1.828 178.788 176.870 0.150 0.000 1.084 53 L CA 3.386 58.283 54.840 0.094 0.000 0.791 53 L CB -0.341 41.806 42.059 0.147 0.000 0.898 53 L HN -0.407 7.888 8.230 0.108 0.000 0.440 54 L N -3.377 117.986 121.223 0.233 0.000 2.046 54 L HA -0.523 4.012 4.340 0.325 0.000 0.208 54 L C 2.135 179.163 176.870 0.264 0.000 1.077 54 L CA 3.158 58.170 54.840 0.286 0.000 0.747 54 L CB -1.072 41.144 42.059 0.261 0.000 0.896 54 L HN -0.646 7.756 8.230 0.287 0.000 0.432 55 N N -2.018 116.786 118.700 0.174 0.000 2.364 55 N HA -0.247 4.647 4.740 0.108 -0.090 0.183 55 N C 2.179 177.736 175.510 0.077 0.000 1.022 55 N CA 2.360 55.474 53.050 0.107 0.000 0.883 55 N CB -0.787 37.741 38.487 0.068 0.000 0.965 55 N HN -0.341 8.056 8.380 0.171 0.085 0.438 56 N N -0.284 118.464 118.700 0.080 0.000 2.220 56 N HA -0.120 4.635 4.740 0.026 0.000 0.182 56 N C 1.532 177.081 175.510 0.066 0.000 1.023 56 N CA 2.241 55.317 53.050 0.044 0.000 0.856 56 N CB 0.402 38.891 38.487 0.003 0.000 0.997 56 N HN -0.127 8.140 8.380 0.099 0.172 0.429 57 L N -2.188 119.110 121.223 0.126 0.000 2.005 57 L HA -0.252 4.159 4.340 0.118 0.000 0.207 57 L C 0.518 177.461 176.870 0.123 0.000 1.072 57 L CA 2.938 57.878 54.840 0.167 0.000 0.744 57 L CB 0.366 42.619 42.059 0.324 0.000 0.895 57 L HN -0.508 7.813 8.230 0.153 0.000 0.433 58 R N -2.826 117.749 120.500 0.125 0.000 2.787 58 R HA 0.124 4.455 4.340 -0.015 0.000 0.271 58 R C -1.582 174.737 176.300 0.031 0.000 0.993 58 R CA -1.629 54.472 56.100 0.001 0.000 0.993 58 R CB 3.992 34.167 30.300 -0.208 0.000 1.155 58 R HN -0.330 8.076 8.270 0.226 0.000 0.486 59 A N 0.631 123.464 122.820 0.021 0.000 2.310 59 A HA 0.175 4.505 4.320 0.016 0.000 0.299 59 A C -0.295 177.365 177.584 0.127 0.000 1.147 59 A CA -0.210 51.858 52.037 0.052 0.000 0.818 59 A CB 1.221 20.270 19.000 0.082 0.000 1.096 59 A HN 0.200 8.350 8.150 -0.001 0.000 0.495 60 H N -0.922 118.155 119.070 0.011 0.000 2.839 60 H HA -0.259 4.310 4.556 0.021 0.000 0.298 60 H C -0.577 174.762 175.328 0.020 0.000 1.224 60 H CA 0.797 56.853 56.048 0.012 0.000 1.144 60 H CB -1.890 27.871 29.762 -0.002 0.000 1.372 60 H HN 0.513 8.718 8.280 -0.125 0.000 0.408 61 S N -3.046 112.718 115.700 0.107 0.000 2.377 61 S HA -0.108 4.427 4.470 0.108 0.000 0.223 61 S C -0.636 174.036 174.600 0.120 0.000 1.030 61 S CA 1.787 60.063 58.200 0.128 0.000 0.970 61 S CB 1.717 65.037 63.200 0.200 0.000 0.830 61 S HN 0.117 8.456 8.310 0.075 0.016 0.473 62 I N -2.111 118.519 120.570 0.100 0.000 2.610 62 I HA 0.007 4.229 4.170 0.087 0.000 0.289 62 I C -1.934 174.221 176.117 0.062 0.000 1.163 62 I CA -1.151 60.203 61.300 0.090 0.000 1.044 62 I CB 3.374 41.443 38.000 0.115 0.000 1.251 62 I HN -0.396 8.031 8.210 0.083 -0.166 0.424 63 N N 6.378 125.114 118.700 0.059 0.000 2.399 63 N HA -0.034 4.719 4.740 0.022 0.000 0.259 63 N C 1.080 176.614 175.510 0.041 0.000 1.160 63 N CA -0.436 52.639 53.050 0.042 0.000 0.946 63 N CB -0.396 38.121 38.487 0.050 0.000 1.156 63 N HN 0.214 8.634 8.380 0.067 0.000 0.489 64 L N 6.032 127.272 121.223 0.029 0.000 2.137 64 L HA -0.409 3.958 4.340 0.045 0.000 0.213 64 L C 1.692 178.583 176.870 0.034 0.000 1.085 64 L CA 2.897 57.756 54.840 0.033 0.000 0.760 64 L CB -0.500 41.571 42.059 0.020 0.000 0.893 64 L HN 0.549 8.787 8.230 0.013 0.000 0.434 65 K N -3.620 116.797 120.400 0.029 0.000 2.097 65 K HA -0.220 4.115 4.320 0.026 0.000 0.205 65 K C 1.368 177.988 176.600 0.033 0.000 1.050 65 K CA 1.755 58.059 56.287 0.028 0.000 0.938 65 K CB -0.691 31.824 32.500 0.025 0.000 0.718 65 K HN -0.435 8.072 8.250 0.025 -0.243 0.442 66 E N -3.617 116.606 120.200 0.039 0.000 2.268 66 E HA -0.167 4.204 4.350 0.036 0.000 0.195 66 E C -0.223 176.406 176.600 0.047 0.000 0.995 66 E CA 1.261 57.686 56.400 0.041 0.000 0.836 66 E CB 0.743 30.471 29.700 0.046 0.000 0.763 66 E HN -0.210 8.041 8.360 0.040 0.133 0.491 67 I N -8.279 112.322 120.570 0.052 0.000 2.460 67 I HA 0.249 4.456 4.170 0.061 0.000 0.298 67 I C -1.276 174.871 176.117 0.051 0.000 0.989 67 I CA -2.207 59.128 61.300 0.059 0.000 1.173 67 I CB 2.002 40.047 38.000 0.074 0.000 1.338 67 I HN -0.972 7.115 8.210 0.050 0.153 0.456 68 N N 6.062 124.793 118.700 0.053 0.000 2.466 68 N HA -0.054 4.711 4.740 0.041 0.000 0.263 68 N C 0.112 175.651 175.510 0.049 0.000 1.178 68 N CA 0.111 53.190 53.050 0.048 0.000 0.983 68 N CB -1.157 37.361 38.487 0.051 0.000 1.331 68 N HN -0.101 8.543 8.380 0.057 -0.229 0.500 69 L N -0.190 121.059 121.223 0.042 0.000 2.129 69 L HA -0.265 4.101 4.340 0.044 0.000 0.212 69 L C 0.242 177.135 176.870 0.039 0.000 1.087 69 L CA 2.498 57.361 54.840 0.040 0.000 0.757 69 L CB 0.227 42.305 42.059 0.032 0.000 0.896 69 L HN -0.603 7.650 8.230 0.039 0.000 0.434 70 R N -2.145 118.377 120.500 0.037 0.000 2.505 70 R HA 0.328 4.690 4.340 0.036 0.000 0.284 70 R C -1.452 174.874 176.300 0.043 0.000 1.324 70 R CA -3.279 52.843 56.100 0.036 0.000 1.432 70 R CB 0.357 30.674 30.300 0.029 0.000 1.107 70 R HN -0.296 7.972 8.270 0.036 0.024 0.587 71 P HA -0.054 4.405 4.420 0.065 0.000 0.223 71 P C -0.803 176.536 177.300 0.064 0.000 1.151 71 P CA 0.243 63.381 63.100 0.064 0.000 0.787 71 P CB 0.477 32.223 31.700 0.077 0.000 0.788 72 Q N -5.591 114.240 119.800 0.051 0.000 2.453 72 Q HA -0.353 4.008 4.340 0.035 0.000 0.294 72 Q C -1.162 174.870 176.000 0.054 0.000 1.295 72 Q CA 0.181 56.010 55.803 0.045 0.000 0.853 72 Q CB -1.626 27.137 28.738 0.041 0.000 1.193 72 Q HN 0.127 8.386 8.270 0.046 0.038 0.461 73 M N -7.049 112.589 119.600 0.063 0.000 2.298 73 M HA -0.451 4.083 4.480 0.089 0.000 0.196 73 M C -1.215 175.148 176.300 0.106 0.000 0.531 73 M CA 0.773 56.119 55.300 0.077 0.000 0.459 73 M CB -2.813 29.814 32.600 0.044 0.000 1.279 73 M HN 0.178 8.500 8.290 0.062 0.006 0.915 74 S N -0.689 115.084 115.700 0.122 0.000 2.433 74 S HA 0.195 4.746 4.470 0.135 0.000 0.310 74 S C 0.219 174.901 174.600 0.137 0.000 1.097 74 S CA -0.486 57.795 58.200 0.134 0.000 1.103 74 S CB 1.631 64.907 63.200 0.126 0.000 0.992 74 S HN -0.121 8.257 8.310 0.114 0.000 0.469 75 Q N 8.587 128.458 119.800 0.119 0.000 2.020 75 Q HA -0.320 4.055 4.340 0.059 0.000 0.202 75 Q C 1.573 177.425 176.000 -0.247 0.000 0.982 75 Q CA 3.915 59.696 55.803 -0.038 0.000 0.838 75 Q CB -0.286 28.426 28.738 -0.043 0.000 0.899 75 Q HN 0.820 9.167 8.270 0.128 0.000 0.423 76 F N -2.223 117.697 119.950 -0.050 0.000 2.095 76 F HA -0.367 4.110 4.527 -0.084 0.000 0.298 76 F C 2.353 178.116 175.800 -0.061 0.000 1.104 76 F CA 3.595 61.560 58.000 -0.059 0.000 1.232 76 F CB -0.918 38.072 39.000 -0.016 0.000 0.987 76 F HN -0.024 8.295 8.300 0.031 0.000 0.475 77 L N -2.213 119.111 121.223 0.168 0.000 1.994 77 L HA -0.422 3.976 4.340 0.097 0.000 0.208 77 L C 1.859 178.756 176.870 0.044 0.000 1.071 77 L CA 3.323 58.221 54.840 0.096 0.000 0.745 77 L CB -0.697 41.418 42.059 0.093 0.000 0.892 77 L HN -0.588 7.765 8.230 0.205 0.000 0.431 78 C N -0.686 118.623 119.300 0.015 0.000 2.396 78 C HA -0.485 4.138 4.460 0.060 -0.128 0.281 78 C C 2.373 177.313 174.990 -0.084 0.000 1.208 78 C CA 5.467 64.485 59.018 -0.001 0.000 1.754 78 C CB -0.169 27.610 27.740 0.064 0.000 2.044 78 C HN 0.304 8.441 8.230 0.034 0.114 0.449 79 L N -1.856 119.189 121.223 -0.298 0.000 2.064 79 L HA -0.538 3.664 4.340 -0.230 0.000 0.216 79 L C 2.166 179.006 176.870 -0.050 0.000 1.077 79 L CA 3.306 58.000 54.840 -0.242 0.000 0.766 79 L CB -0.748 41.117 42.059 -0.324 0.000 0.890 79 L HN -0.043 7.897 8.230 -0.483 0.000 0.435 80 K N -1.415 118.979 120.400 -0.010 0.000 2.002 80 K HA -0.403 3.939 4.320 0.036 0.000 0.209 80 K C 2.270 178.903 176.600 0.055 0.000 1.048 80 K CA 2.932 59.241 56.287 0.036 0.000 0.930 80 K CB -0.568 31.964 32.500 0.054 0.000 0.714 80 K HN -0.589 7.565 8.250 -0.020 0.083 0.438 81 N N -0.772 117.965 118.700 0.062 0.000 2.007 81 N HA -0.316 4.479 4.740 0.091 0.000 0.197 81 N C 2.584 178.170 175.510 0.127 0.000 1.050 81 N CA 2.855 55.960 53.050 0.090 0.000 0.856 81 N CB -0.589 37.950 38.487 0.088 0.000 1.050 81 N HN -0.184 8.161 8.380 0.049 0.064 0.423 82 I N 0.572 121.220 120.570 0.129 0.000 2.113 82 I HA -0.676 3.622 4.170 0.213 0.000 0.242 82 I C 1.904 178.137 176.117 0.192 0.000 1.057 82 I CA 4.509 65.922 61.300 0.188 0.000 1.314 82 I CB -0.300 37.822 38.000 0.204 0.000 1.022 82 I HN -0.274 7.996 8.210 0.100 0.000 0.408 83 R N -2.404 118.162 120.500 0.111 0.000 2.096 83 R HA -0.471 3.890 4.340 0.035 0.000 0.240 83 R C 2.333 178.682 176.300 0.081 0.000 1.139 83 R CA 4.281 60.421 56.100 0.066 0.000 0.952 83 R CB -0.445 29.878 30.300 0.039 0.000 0.854 83 R HN -0.447 7.880 8.270 0.088 -0.004 0.436 84 T N 1.785 116.400 114.554 0.102 0.000 2.685 84 T HA -0.441 3.945 4.350 0.060 0.000 0.268 84 T C 1.388 176.160 174.700 0.120 0.000 1.034 84 T CA 4.463 66.622 62.100 0.097 0.000 1.149 84 T CB -0.338 68.594 68.868 0.107 0.000 0.860 84 T HN -0.300 7.920 8.240 0.101 0.080 0.449 85 F N 2.005 121.977 119.950 0.036 0.000 2.146 85 F HA -0.284 4.276 4.527 0.055 0.000 0.298 85 F C 0.890 176.685 175.800 -0.008 0.000 1.096 85 F CA 3.143 61.169 58.000 0.042 0.000 1.275 85 F CB -0.005 39.049 39.000 0.090 0.000 1.008 85 F HN -0.694 7.706 8.300 0.329 0.097 0.480 86 L N -2.385 118.836 121.223 -0.003 0.000 2.131 86 L HA -0.425 3.689 4.340 -0.376 0.000 0.210 86 L C 1.831 178.571 176.870 -0.217 0.000 1.092 86 L CA 3.009 57.726 54.840 -0.205 0.000 0.759 86 L CB -0.639 41.332 42.059 -0.147 0.000 0.903 86 L HN -0.503 7.781 8.230 0.225 0.081 0.435 87 T N -0.012 114.471 114.554 -0.119 0.000 2.770 87 T HA -0.343 3.960 4.350 -0.078 0.000 0.263 87 T C 1.577 176.226 174.700 -0.086 0.000 1.039 87 T CA 4.702 66.754 62.100 -0.080 0.000 1.142 87 T CB 0.014 68.865 68.868 -0.028 0.000 0.868 87 T HN -0.157 7.939 8.240 -0.063 0.106 0.435 88 A N 1.226 123.989 122.820 -0.095 0.000 2.076 88 A HA -0.209 4.119 4.320 0.014 0.000 0.220 88 A C 1.871 179.422 177.584 -0.055 0.000 1.160 88 A CA 2.607 54.619 52.037 -0.042 0.000 0.653 88 A CB -1.109 17.886 19.000 -0.009 0.000 0.801 88 A HN -0.112 7.982 8.150 -0.093 0.000 0.455 89 C N -3.213 115.928 119.300 -0.264 0.000 2.448 89 C HA -0.265 3.980 4.460 -0.358 0.000 0.280 89 C C 0.847 175.784 174.990 -0.089 0.000 1.398 89 C CA 4.258 63.092 59.018 -0.308 0.000 1.774 89 C CB -0.117 27.317 27.740 -0.511 0.000 1.888 89 C HN -0.301 7.564 8.230 -0.357 0.151 0.519 90 C N -2.443 116.822 119.300 -0.058 0.000 3.188 90 C HA 0.066 4.680 4.460 0.005 -0.151 0.315 90 C C 1.283 176.283 174.990 0.016 0.000 1.285 90 C CA 1.727 60.737 59.018 -0.015 0.000 1.729 90 C CB 1.058 28.774 27.740 -0.041 0.000 2.257 90 C HN 0.222 8.229 8.230 -0.088 0.170 0.645 91 E N 1.633 121.845 120.200 0.020 0.000 2.099 91 E HA -0.035 4.323 4.350 0.012 0.000 0.191 91 E C 1.247 177.871 176.600 0.040 0.000 0.962 91 E CA 2.711 59.125 56.400 0.023 0.000 0.826 91 E CB 0.087 29.796 29.700 0.015 0.000 0.788 91 E HN 0.085 8.346 8.360 0.006 0.103 0.461 92 T N 0.537 115.144 114.554 0.089 0.000 2.852 92 T HA -0.131 4.218 4.350 -0.002 0.000 0.256 92 T C 0.960 175.652 174.700 -0.014 0.000 1.038 92 T CA 3.726 65.862 62.100 0.060 0.000 1.141 92 T CB 0.378 69.333 68.868 0.144 0.000 0.869 92 T HN -0.246 7.937 8.240 0.112 0.124 0.439 93 F N -1.390 118.539 119.950 -0.035 0.000 2.208 93 F HA 0.104 4.626 4.527 -0.010 0.000 0.282 93 F C 0.760 176.543 175.800 -0.029 0.000 1.071 93 F CA 1.098 59.082 58.000 -0.026 0.000 1.228 93 F CB 1.090 40.070 39.000 -0.033 0.000 1.088 93 F HN -0.625 7.969 8.300 0.490 0.000 0.512 94 G N -1.228 107.675 108.800 0.173 0.000 2.754 94 G HA2 -0.359 3.751 3.960 0.041 0.000 0.215 94 G HA3 -0.359 3.634 3.960 0.055 0.000 0.215 94 G C -1.262 173.668 174.900 0.050 0.000 1.121 94 G CA -0.318 44.824 45.100 0.071 0.000 0.954 94 G HN -0.563 7.724 8.290 0.197 0.122 0.511 95 M N -0.742 118.872 119.600 0.023 0.000 2.705 95 M HA 0.248 4.731 4.480 0.006 0.000 0.272 95 M C -0.027 176.256 176.300 -0.028 0.000 1.172 95 M CA -0.920 54.374 55.300 -0.010 0.000 0.901 95 M CB 2.424 34.995 32.600 -0.048 0.000 1.516 95 M HN -0.126 8.172 8.290 0.013 0.000 0.530 96 R N -0.581 119.899 120.500 -0.033 0.000 2.694 96 R HA -0.001 4.323 4.340 -0.026 0.000 0.268 96 R C 1.221 177.494 176.300 -0.045 0.000 1.061 96 R CA 0.378 56.458 56.100 -0.033 0.000 1.133 96 R CB 0.401 30.683 30.300 -0.029 0.000 1.020 96 R HN 0.132 8.381 8.270 -0.035 0.000 0.475 97 K N 1.461 121.837 120.400 -0.039 0.000 2.352 97 K HA 0.004 4.285 4.320 -0.064 0.000 0.194 97 K C 0.477 177.052 176.600 -0.041 0.000 1.038 97 K CA 1.394 57.652 56.287 -0.048 0.000 1.023 97 K CB 0.256 32.733 32.500 -0.039 0.000 0.840 97 K HN 0.442 8.674 8.250 -0.031 0.000 0.519 98 S N 0.255 115.938 115.700 -0.029 0.000 2.406 98 S HA -0.106 4.354 4.470 -0.017 0.000 0.224 98 S C 0.686 175.278 174.600 -0.014 0.000 1.030 98 S CA 2.340 60.529 58.200 -0.019 0.000 0.958 98 S CB 0.137 63.329 63.200 -0.013 0.000 0.811 98 S HN -0.228 8.030 8.310 -0.027 0.036 0.489 99 E N -1.127 119.060 120.200 -0.021 0.000 2.051 99 E HA -0.153 4.193 4.350 -0.007 0.000 0.192 99 E C 0.960 177.562 176.600 0.004 0.000 0.991 99 E CA 0.617 57.009 56.400 -0.014 0.000 0.799 99 E CB -0.147 29.535 29.700 -0.031 0.000 0.748 99 E HN -0.035 8.309 8.360 -0.027 0.000 0.449 100 L N -1.905 119.303 121.223 -0.026 0.000 2.557 100 L HA -0.349 3.990 4.340 -0.002 0.000 0.308 100 L C -0.016 176.853 176.870 -0.002 0.000 1.283 100 L CA 0.453 55.260 54.840 -0.055 0.000 0.847 100 L CB -0.155 41.808 42.059 -0.160 0.000 1.088 100 L HN -0.625 7.578 8.230 -0.046 0.000 0.537 101 F N -4.072 115.909 119.950 0.052 0.000 2.408 101 F HA 0.190 4.733 4.527 0.027 0.000 0.325 101 F C -0.336 175.507 175.800 0.072 0.000 1.082 101 F CA -2.630 55.397 58.000 0.045 0.000 1.032 101 F CB 1.150 40.167 39.000 0.027 0.000 1.259 101 F HN -0.441 7.666 8.300 -0.321 0.000 0.503 102 E N 1.661 122.048 120.200 0.311 0.000 2.223 102 E HA 0.006 4.414 4.350 0.097 0.000 0.282 102 E C 0.451 177.273 176.600 0.369 0.000 1.046 102 E CA -1.006 55.532 56.400 0.229 0.000 0.857 102 E CB 0.226 30.056 29.700 0.217 0.000 1.055 102 E HN 0.382 8.958 8.360 0.359 0.000 0.409 103 A N 7.008 129.963 122.820 0.226 0.000 1.929 103 A HA -0.368 4.178 4.320 0.376 0.000 0.221 103 A C 1.076 178.885 177.584 0.374 0.000 1.211 103 A CA 3.458 55.669 52.037 0.290 0.000 0.657 103 A CB -0.503 18.590 19.000 0.156 0.000 0.827 103 A HN 0.774 8.980 8.150 0.093 0.000 0.462 104 F N -1.418 118.643 119.950 0.186 0.000 2.046 104 F HA -0.416 4.268 4.527 0.261 0.000 0.297 104 F C 1.034 176.958 175.800 0.207 0.000 1.123 104 F CA 3.564 61.685 58.000 0.202 0.000 1.199 104 F CB -0.108 38.971 39.000 0.132 0.000 0.972 104 F HN -0.164 8.384 8.300 0.419 0.004 0.474 105 D N -1.820 118.744 120.400 0.274 0.000 2.200 105 D HA -0.430 4.249 4.640 0.065 0.000 0.192 105 D C 2.083 178.400 176.300 0.027 0.000 1.008 105 D CA 3.680 57.755 54.000 0.125 0.000 0.872 105 D CB -0.407 40.502 40.800 0.182 0.000 0.923 105 D HN 0.004 8.610 8.370 0.393 0.000 0.447 106 L N -1.500 119.794 121.223 0.117 0.000 2.049 106 L HA -0.212 4.126 4.340 -0.003 0.000 0.203 106 L C 1.572 178.471 176.870 0.049 0.000 1.074 106 L CA 2.869 57.741 54.840 0.053 0.000 0.749 106 L CB 0.031 42.143 42.059 0.088 0.000 0.907 106 L HN -0.736 7.644 8.230 0.271 0.012 0.439 107 F N -0.603 119.302 119.950 -0.076 0.000 2.011 107 F HA -0.379 4.107 4.527 -0.067 0.000 0.296 107 F C 1.330 176.974 175.800 -0.260 0.000 1.144 107 F CA 2.915 60.832 58.000 -0.139 0.000 1.185 107 F CB -0.297 38.628 39.000 -0.125 0.000 0.961 107 F HN -0.166 8.305 8.300 0.284 0.000 0.485 108 D N -2.176 117.886 120.400 -0.564 0.000 2.371 108 D HA -0.116 4.106 4.640 -0.697 0.000 0.221 108 D C -0.122 175.912 176.300 -0.444 0.000 0.986 108 D CA 1.629 55.230 54.000 -0.664 0.000 0.899 108 D CB 0.567 40.810 40.800 -0.927 0.000 0.902 108 D HN -0.167 7.860 8.370 -0.572 0.000 0.530 109 V N -4.600 115.110 119.914 -0.341 0.000 5.117 109 V HA -0.461 3.638 4.120 -0.216 -0.109 0.285 109 V C -0.107 175.799 176.094 -0.313 0.000 0.490 109 V CA 1.122 63.223 62.300 -0.332 0.000 0.728 109 V CB -2.029 29.467 31.823 -0.544 0.000 0.597 109 V HN -0.893 6.987 8.190 -0.278 0.142 1.265 110 R N -1.282 119.091 120.500 -0.212 0.000 2.064 110 R HA -0.182 4.058 4.340 -0.166 0.000 0.228 110 R C 0.266 176.517 176.300 -0.083 0.000 1.144 110 R CA 2.281 58.301 56.100 -0.134 0.000 0.932 110 R CB 0.569 30.842 30.300 -0.044 0.000 0.833 110 R HN -0.314 7.735 8.270 -0.212 0.095 0.429 111 D N -1.469 118.915 120.400 -0.026 0.000 2.432 111 D HA 0.181 4.816 4.640 -0.010 0.000 0.265 111 D C -0.746 175.562 176.300 0.013 0.000 1.160 111 D CA -0.732 53.268 54.000 -0.000 0.000 0.911 111 D CB -0.421 40.391 40.800 0.020 0.000 1.052 111 D HN -0.470 7.894 8.370 -0.010 0.000 0.508 112 F N 5.247 125.104 119.950 -0.155 0.000 2.146 112 F HA -0.219 4.174 4.527 -0.223 0.000 0.298 112 F C 1.043 176.776 175.800 -0.112 0.000 1.096 112 F CA 2.681 60.577 58.000 -0.175 0.000 1.275 112 F CB 0.387 39.270 39.000 -0.196 0.000 1.008 112 F HN -0.038 8.320 8.300 0.096 0.000 0.480 113 G N -2.374 106.381 108.800 -0.075 0.000 2.507 113 G HA2 -0.473 3.410 3.960 -0.128 0.000 0.221 113 G HA3 -0.473 3.473 3.960 -0.022 0.000 0.221 113 G C 1.006 175.806 174.900 -0.167 0.000 1.119 113 G CA 2.019 47.051 45.100 -0.113 0.000 0.751 113 G HN 0.489 8.811 8.290 0.054 0.000 0.574 114 K N 0.932 121.251 120.400 -0.135 0.000 2.148 114 K HA -0.260 4.036 4.320 -0.040 0.000 0.204 114 K C 2.346 178.870 176.600 -0.128 0.000 1.050 114 K CA 2.498 58.742 56.287 -0.072 0.000 0.942 114 K CB -0.052 32.459 32.500 0.020 0.000 0.724 114 K HN -0.724 7.432 8.250 -0.104 0.032 0.446 115 V N -0.068 119.611 119.914 -0.392 0.000 2.379 115 V HA -0.374 3.527 4.120 -0.365 0.000 0.245 115 V C 1.845 177.681 176.094 -0.430 0.000 1.044 115 V CA 4.034 65.972 62.300 -0.604 0.000 1.036 115 V CB 0.134 31.279 31.823 -1.130 0.000 0.664 115 V HN -0.028 7.746 8.190 -0.468 0.135 0.453 116 I N -0.721 119.526 120.570 -0.538 0.000 2.208 116 I HA -0.523 3.496 4.170 -0.251 0.000 0.245 116 I C 2.249 178.267 176.117 -0.165 0.000 1.097 116 I CA 3.662 64.784 61.300 -0.297 0.000 1.363 116 I CB -0.461 37.415 38.000 -0.207 0.000 1.051 116 I HN -0.582 7.195 8.210 -0.722 0.000 0.413 117 E N -0.546 119.564 120.200 -0.148 0.000 2.077 117 E HA -0.304 3.950 4.350 -0.161 0.000 0.193 117 E C 2.258 178.741 176.600 -0.195 0.000 0.989 117 E CA 2.633 58.945 56.400 -0.147 0.000 0.800 117 E CB -0.532 29.119 29.700 -0.083 0.000 0.746 117 E HN -0.620 7.645 8.360 -0.158 0.000 0.452 118 T N 0.913 115.417 114.554 -0.083 0.000 2.760 118 T HA -0.332 4.003 4.350 -0.026 0.000 0.269 118 T C 2.151 176.781 174.700 -0.116 0.000 1.047 118 T CA 4.187 66.283 62.100 -0.007 0.000 1.139 118 T CB -0.420 68.602 68.868 0.256 0.000 0.855 118 T HN -0.567 7.569 8.240 -0.050 0.075 0.471 119 L N -2.036 119.062 121.223 -0.208 0.000 2.209 119 L HA -0.197 4.032 4.340 -0.185 0.000 0.207 119 L C 1.632 177.912 176.870 -0.983 0.000 1.094 119 L CA 2.651 57.268 54.840 -0.372 0.000 0.790 119 L CB -0.965 40.971 42.059 -0.205 0.000 0.932 119 L HN -0.636 7.360 8.230 -0.178 0.128 0.447 120 S N 0.750 115.655 115.700 -1.326 0.000 2.387 120 S HA -0.401 0.904 4.470 -5.274 0.000 0.230 120 S C 2.327 176.301 174.600 -1.043 0.000 1.035 120 S CA 3.650 60.518 58.200 -2.220 0.000 1.014 120 S CB -0.569 61.973 63.200 -1.096 0.000 0.836 120 S HN -0.600 7.102 8.310 -0.832 0.109 0.466 121 R N 0.079 120.240 120.500 -0.565 0.000 2.055 121 R HA -0.224 3.964 4.340 -0.253 0.000 0.226 121 R C 2.385 178.539 176.300 -0.243 0.000 1.135 121 R CA 2.875 58.794 56.100 -0.303 0.000 0.959 121 R CB -0.200 29.986 30.300 -0.190 0.000 0.854 121 R HN -0.659 7.289 8.270 -0.511 0.015 0.431 122 L N 1.646 122.718 121.223 -0.252 0.000 2.034 122 L HA -0.362 3.907 4.340 -0.120 0.000 0.217 122 L C 1.609 178.444 176.870 -0.059 0.000 1.077 122 L CA 2.776 57.522 54.840 -0.158 0.000 0.769 122 L CB -0.556 41.399 42.059 -0.173 0.000 0.890 122 L HN -0.657 7.400 8.230 -0.289 0.000 0.435 123 S N -1.267 114.337 115.700 -0.161 0.000 2.400 123 S HA -0.500 4.101 4.470 0.219 0.000 0.234 123 S C 1.852 176.494 174.600 0.069 0.000 1.049 123 S CA 3.404 61.606 58.200 0.005 0.000 1.039 123 S CB 0.027 63.164 63.200 -0.106 0.000 0.856 123 S HN -0.220 7.846 8.310 -0.405 0.000 0.465 124 R N -0.884 119.615 120.500 -0.003 0.000 2.091 124 R HA -0.304 4.061 4.340 0.043 0.000 0.238 124 R C 0.986 177.331 176.300 0.076 0.000 1.136 124 R CA 1.696 57.814 56.100 0.030 0.000 0.959 124 R CB -0.438 29.858 30.300 -0.006 0.000 0.856 124 R HN -0.153 7.925 8.270 -0.089 0.138 0.437 125 T N -0.275 114.342 114.554 0.106 0.000 2.902 125 T HA -0.143 4.285 4.350 0.130 0.000 0.317 125 T C -0.246 174.544 174.700 0.149 0.000 1.064 125 T CA -0.451 61.748 62.100 0.165 0.000 1.130 125 T CB -0.040 69.028 68.868 0.334 0.000 1.073 125 T HN -0.241 7.947 8.240 0.079 0.099 0.524 126 P HA 0.019 4.485 4.420 0.077 0.000 0.239 126 P C -0.713 176.636 177.300 0.082 0.000 1.184 126 P CA 1.558 64.705 63.100 0.078 0.000 0.760 126 P CB -0.178 31.548 31.700 0.043 0.000 0.884 127 I N -3.698 116.947 120.570 0.124 0.000 3.339 127 I HA -0.011 4.197 4.170 0.062 0.000 0.285 127 I C 0.837 177.075 176.117 0.201 0.000 1.201 127 I CA 0.835 62.206 61.300 0.118 0.000 1.434 127 I CB -0.141 37.883 38.000 0.040 0.000 1.152 127 I HN -0.220 7.986 8.210 0.175 0.110 0.443 128 A N 0.122 123.109 122.820 0.278 0.000 1.898 128 A HA -0.265 4.248 4.320 0.322 0.000 0.214 128 A C 1.575 179.312 177.584 0.255 0.000 1.183 128 A CA 2.984 55.213 52.037 0.320 0.000 0.622 128 A CB -0.379 18.866 19.000 0.409 0.000 0.824 128 A HN -0.661 7.662 8.150 0.288 0.000 0.444 129 L N -2.488 118.853 121.223 0.196 0.000 2.093 129 L HA -0.316 4.127 4.340 0.171 0.000 0.208 129 L C 2.833 179.773 176.870 0.118 0.000 1.085 129 L CA 2.411 57.341 54.840 0.151 0.000 0.755 129 L CB -0.655 41.472 42.059 0.113 0.000 0.904 129 L HN -0.477 7.864 8.230 0.185 0.000 0.435 130 A N -0.818 122.064 122.820 0.103 0.000 1.915 130 A HA -0.355 4.003 4.320 0.063 0.000 0.220 130 A C 1.464 179.093 177.584 0.076 0.000 1.198 130 A CA 3.281 55.364 52.037 0.076 0.000 0.647 130 A CB -0.868 18.171 19.000 0.064 0.000 0.825 130 A HN 0.080 8.296 8.150 0.111 0.000 0.456 131 T N -6.986 107.623 114.554 0.092 0.000 2.803 131 T HA -0.293 4.095 4.350 0.064 0.000 0.269 131 T C 1.294 176.043 174.700 0.081 0.000 1.052 131 T CA 1.381 63.530 62.100 0.081 0.000 1.136 131 T CB 0.103 69.024 68.868 0.088 0.000 0.864 131 T HN -0.615 7.691 8.240 0.112 0.001 0.467 132 G N 1.302 110.160 108.800 0.096 0.000 2.132 132 G HA2 -0.260 3.795 3.960 0.082 0.000 0.228 132 G HA3 -0.260 3.740 3.960 0.067 0.000 0.228 132 G C -0.248 174.707 174.900 0.091 0.000 1.000 132 G CA -0.201 44.949 45.100 0.084 0.000 0.693 132 G HN -0.027 8.182 8.290 0.114 0.149 0.515 133 I N -0.062 120.587 120.570 0.132 0.000 2.474 133 I HA -0.088 4.124 4.170 0.071 0.000 0.287 133 I C -0.351 175.867 176.117 0.167 0.000 1.048 133 I CA -0.721 60.662 61.300 0.138 0.000 1.383 133 I CB 0.537 38.639 38.000 0.169 0.000 1.412 133 I HN -0.782 7.522 8.210 0.156 0.000 0.531 134 R N 6.045 126.575 120.500 0.050 0.000 3.924 134 R HA -0.141 4.198 4.340 -0.002 0.000 0.279 134 R C -1.751 174.601 176.300 0.087 0.000 0.562 134 R CA -0.993 55.117 56.100 0.017 0.000 1.007 134 R CB -1.725 28.519 30.300 -0.094 0.000 0.920 134 R HN 0.167 8.397 8.270 -0.066 0.000 0.332 135 P HA -0.014 4.505 4.420 0.166 0.000 0.272 135 P C -1.024 176.275 177.300 -0.002 0.000 1.240 135 P CA -0.478 62.679 63.100 0.095 0.000 0.791 135 P CB 0.718 32.479 31.700 0.101 0.000 0.978 136 F N -0.260 119.592 119.950 -0.163 0.000 2.444 136 F HA 0.060 4.486 4.527 -0.168 0.000 0.331 136 F C -0.614 175.130 175.800 -0.095 0.000 1.167 136 F CA -0.883 57.018 58.000 -0.165 0.000 1.262 136 F CB -0.897 37.974 39.000 -0.216 0.000 1.196 136 F HN -0.430 8.060 8.300 0.317 0.000 0.583 137 P HA 0.009 4.432 4.420 0.005 0.000 0.270 137 P C -1.418 175.912 177.300 0.050 0.000 1.242 137 P CA 0.132 63.249 63.100 0.028 0.000 0.768 137 P CB -0.049 31.651 31.700 -0.001 0.000 0.820 138 S N 4.475 120.195 115.700 0.033 0.000 2.489 138 S HA 0.135 4.621 4.470 0.027 0.000 0.277 138 S C -0.327 174.281 174.600 0.014 0.000 1.230 138 S CA 0.330 58.545 58.200 0.025 0.000 1.053 138 S CB 0.562 63.775 63.200 0.021 0.000 0.955 138 S HN 0.251 8.576 8.310 0.025 0.000 0.488 139 G N 4.157 112.963 108.800 0.011 0.000 2.316 139 G HA2 -0.074 3.889 3.960 0.005 0.000 0.468 139 G HA3 -0.074 3.890 3.960 0.006 0.000 0.468 139 G C -2.543 172.361 174.900 0.006 0.000 1.523 139 G CA -0.344 44.760 45.100 0.007 0.000 0.972 139 G HN -0.236 8.060 8.290 0.011 0.000 0.667 140 P HA 0.025 4.447 4.420 0.002 0.000 0.221 140 P C -0.251 177.051 177.300 0.004 0.000 1.150 140 P CA 0.075 63.176 63.100 0.003 0.000 0.800 140 P CB 0.429 32.129 31.700 0.002 0.000 0.787 141 S N 0.318 116.020 115.700 0.004 0.000 2.593 141 S HA -0.125 4.346 4.470 0.003 0.000 0.300 141 S C 0.095 174.698 174.600 0.005 0.000 1.267 141 S CA -0.085 58.117 58.200 0.003 0.000 1.065 141 S CB 0.806 64.006 63.200 0.001 0.000 0.807 141 S HN -0.471 7.814 8.310 0.003 0.027 0.499 142 S N 5.463 121.166 115.700 0.005 0.000 2.439 142 S HA 0.054 4.529 4.470 0.009 0.000 0.282 142 S C -0.066 174.537 174.600 0.004 0.000 1.170 142 S CA 0.091 58.295 58.200 0.007 0.000 1.054 142 S CB -0.006 63.198 63.200 0.008 0.000 0.956 142 S HN 0.254 8.567 8.310 0.004 0.000 0.490 143 G N 0.000 108.802 108.800 0.003 0.000 5.446 143 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 143 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 143 G HN 0.000 8.294 8.290 0.007 0.000 0.925