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 2cq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSLE NLATAPVNQI QETISDNcVV IFSKTSCSYC TMAKKLFHDM DATA SEQUENCE NVNYKVVELD LLEYGNQFQD ALYKMTGERT VPRIFVNGTF IGGATDTHRL DATA SEQUENCE HKEGKLLPLV HQcYLKKSKR KEFQSGPSSG 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 1.140 116.835 115.700 -0.009 0.000 2.619 2 S HA 0.350 4.817 4.470 -0.006 0.000 0.280 2 S C -1.050 173.544 174.600 -0.010 0.000 1.150 2 S CA -0.178 58.017 58.200 -0.008 0.000 0.978 2 S CB 2.049 65.245 63.200 -0.007 0.000 1.041 2 S HN -0.050 8.253 8.310 -0.011 0.000 0.485 3 S N 3.321 119.016 115.700 -0.008 0.000 2.664 3 S HA 0.057 4.521 4.470 -0.010 0.000 0.304 3 S C 0.211 174.806 174.600 -0.008 0.000 1.099 3 S CA 0.098 58.293 58.200 -0.008 0.000 1.003 3 S CB 0.615 63.810 63.200 -0.007 0.000 1.092 3 S HN 0.060 8.366 8.310 -0.007 0.000 0.525 4 G N 2.046 110.841 108.800 -0.008 0.000 2.846 4 G HA2 -0.224 3.731 3.960 -0.007 0.000 0.660 4 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.660 4 G C -1.554 173.341 174.900 -0.008 0.000 1.464 4 G CA -0.592 44.504 45.100 -0.007 0.000 0.891 4 G HN 0.369 8.653 8.290 -0.009 0.000 0.552 5 S N -1.543 114.153 115.700 -0.007 0.000 3.425 5 S HA -0.371 4.095 4.470 -0.007 0.000 0.377 5 S C -1.079 173.516 174.600 -0.009 0.000 0.989 5 S CA 0.591 58.787 58.200 -0.007 0.000 1.183 5 S CB 0.039 63.236 63.200 -0.006 0.000 0.908 5 S HN -0.076 8.230 8.310 -0.006 0.000 0.472 6 S N -0.468 115.225 115.700 -0.010 0.000 2.638 6 S HA 0.247 4.709 4.470 -0.013 0.000 0.302 6 S C 0.426 175.018 174.600 -0.013 0.000 1.096 6 S CA 0.080 58.272 58.200 -0.013 0.000 0.953 6 S CB 1.142 64.334 63.200 -0.014 0.000 1.107 6 S HN -0.521 7.772 8.310 -0.010 0.011 0.503 7 G N 2.052 110.842 108.800 -0.016 0.000 2.215 7 G HA2 -0.099 3.850 3.960 -0.017 0.000 0.198 7 G HA3 -0.099 3.853 3.960 -0.014 0.000 0.198 7 G C -1.254 173.637 174.900 -0.015 0.000 1.047 7 G CA 0.048 45.139 45.100 -0.015 0.000 0.747 7 G HN 0.342 8.621 8.290 -0.017 0.000 0.495 8 S N -2.019 113.671 115.700 -0.016 0.000 2.584 8 S HA 0.010 4.470 4.470 -0.016 0.000 0.282 8 S C -1.111 173.478 174.600 -0.018 0.000 1.138 8 S CA -0.651 57.539 58.200 -0.016 0.000 0.987 8 S CB 1.505 64.698 63.200 -0.013 0.000 1.137 8 S HN -0.450 7.849 8.310 -0.017 0.000 0.457 9 L N 1.276 122.487 121.223 -0.021 0.000 2.381 9 L HA 0.465 4.791 4.340 -0.023 0.000 0.268 9 L C -0.300 176.555 176.870 -0.025 0.000 0.997 9 L CA -0.328 54.497 54.840 -0.025 0.000 0.818 9 L CB 1.429 43.469 42.059 -0.032 0.000 1.310 9 L HN -0.162 8.055 8.230 -0.021 0.000 0.416 10 E N 0.833 121.018 120.200 -0.025 0.000 2.508 10 E HA -0.247 4.091 4.350 -0.020 0.000 0.266 10 E C -0.780 175.803 176.600 -0.029 0.000 1.010 10 E CA 0.226 56.611 56.400 -0.024 0.000 0.955 10 E CB 0.354 30.040 29.700 -0.024 0.000 0.946 10 E HN 0.163 8.508 8.360 -0.024 0.000 0.454 11 N N 0.620 119.305 118.700 -0.025 0.000 2.434 11 N HA 0.024 4.746 4.740 -0.029 0.000 0.272 11 N C -0.811 174.682 175.510 -0.028 0.000 1.040 11 N CA -0.095 52.939 53.050 -0.026 0.000 0.956 11 N CB 0.464 38.939 38.487 -0.020 0.000 1.108 11 N HN 0.242 8.610 8.380 -0.021 0.000 0.481 12 L N 1.186 122.389 121.223 -0.033 0.000 2.540 12 L HA 0.203 4.526 4.340 -0.029 0.000 0.256 12 L C -0.311 176.538 176.870 -0.035 0.000 1.001 12 L CA 0.038 54.858 54.840 -0.035 0.000 0.843 12 L CB 2.699 44.732 42.059 -0.044 0.000 1.436 12 L HN 0.231 8.439 8.230 -0.036 0.000 0.410 13 A N 0.260 123.061 122.820 -0.031 0.000 2.507 13 A HA 0.324 4.627 4.320 -0.028 0.000 0.270 13 A C -0.000 177.565 177.584 -0.032 0.000 1.318 13 A CA 0.428 52.449 52.037 -0.028 0.000 0.924 13 A CB 0.279 19.267 19.000 -0.020 0.000 1.061 13 A HN 0.199 8.331 8.150 -0.029 0.000 0.516 14 T N 0.049 114.577 114.554 -0.044 0.000 3.393 14 T HA 0.009 4.336 4.350 -0.039 0.000 0.255 14 T C -1.066 173.586 174.700 -0.081 0.000 1.008 14 T CA -1.210 60.859 62.100 -0.051 0.000 1.053 14 T CB -0.076 68.763 68.868 -0.049 0.000 1.120 14 T HN -0.504 7.620 8.240 -0.049 0.087 0.538 15 A N 2.409 125.180 122.820 -0.082 0.000 2.583 15 A HA -0.088 4.148 4.320 -0.141 0.000 0.231 15 A C -0.368 177.118 177.584 -0.165 0.000 1.065 15 A CA -0.880 51.085 52.037 -0.120 0.000 0.760 15 A CB -0.588 18.358 19.000 -0.090 0.000 1.001 15 A HN -0.136 7.920 8.150 -0.062 0.057 0.509 16 P HA -0.129 4.005 4.420 -0.476 0.000 0.226 16 P C 0.672 177.847 177.300 -0.208 0.000 1.153 16 P CA 1.824 64.613 63.100 -0.519 0.000 0.777 16 P CB 0.381 31.446 31.700 -1.059 0.000 0.794 17 V N -0.027 119.807 119.914 -0.133 0.000 2.323 17 V HA -0.332 3.761 4.120 -0.044 0.000 0.244 17 V C 0.772 176.862 176.094 -0.008 0.000 1.041 17 V CA 3.874 66.143 62.300 -0.052 0.000 1.025 17 V CB -0.002 31.794 31.823 -0.045 0.000 0.656 17 V HN -0.116 7.930 8.190 -0.153 0.052 0.451 18 N N -1.669 117.024 118.700 -0.011 0.000 2.166 18 N HA -0.373 4.375 4.740 0.014 0.000 0.186 18 N C 1.938 177.470 175.510 0.035 0.000 1.019 18 N CA 3.028 56.084 53.050 0.009 0.000 0.856 18 N CB -1.204 37.282 38.487 -0.002 0.000 0.993 18 N HN -0.419 7.940 8.380 -0.035 0.000 0.426 19 Q N -0.464 119.373 119.800 0.061 0.000 2.181 19 Q HA -0.315 4.067 4.340 0.070 0.000 0.205 19 Q C 2.368 178.434 176.000 0.110 0.000 0.980 19 Q CA 2.770 58.639 55.803 0.110 0.000 0.862 19 Q CB -0.136 28.733 28.738 0.218 0.000 0.905 19 Q HN -0.575 7.708 8.270 0.040 0.011 0.429 20 I N 0.159 120.791 120.570 0.104 0.000 2.277 20 I HA -0.376 3.831 4.170 0.062 0.000 0.243 20 I C 1.865 178.008 176.117 0.044 0.000 1.094 20 I CA 3.193 64.516 61.300 0.039 0.000 1.393 20 I CB -0.014 37.922 38.000 -0.106 0.000 1.078 20 I HN -0.586 7.559 8.210 0.111 0.133 0.417 21 Q N -0.768 119.054 119.800 0.035 0.000 2.173 21 Q HA -0.513 3.866 4.340 0.064 0.000 0.208 21 Q C 2.713 178.747 176.000 0.058 0.000 0.989 21 Q CA 3.589 59.423 55.803 0.052 0.000 0.872 21 Q CB -0.451 28.315 28.738 0.046 0.000 0.909 21 Q HN -0.309 7.977 8.270 0.027 0.000 0.420 22 E N -2.562 117.668 120.200 0.050 0.000 2.107 22 E HA -0.250 4.125 4.350 0.042 0.000 0.191 22 E C 2.397 179.025 176.600 0.047 0.000 0.982 22 E CA 2.773 59.200 56.400 0.044 0.000 0.809 22 E CB -0.383 29.339 29.700 0.037 0.000 0.756 22 E HN -0.519 7.857 8.360 0.049 0.014 0.459 23 T N 2.634 117.222 114.554 0.057 0.000 2.708 23 T HA -0.271 4.100 4.350 0.034 0.000 0.266 23 T C 2.049 176.782 174.700 0.055 0.000 1.037 23 T CA 4.528 66.662 62.100 0.056 0.000 1.146 23 T CB -0.266 68.660 68.868 0.097 0.000 0.865 23 T HN -0.269 7.905 8.240 0.064 0.105 0.435 24 I N -3.472 117.149 120.570 0.084 0.000 2.493 24 I HA -0.309 3.908 4.170 0.079 0.000 0.254 24 I C 1.366 177.531 176.117 0.081 0.000 1.160 24 I CA 2.971 64.329 61.300 0.097 0.000 1.445 24 I CB -0.762 37.334 38.000 0.159 0.000 1.086 24 I HN -0.151 8.117 8.210 0.096 0.000 0.433 25 S N -0.211 115.530 115.700 0.068 0.000 2.355 25 S HA -0.229 4.278 4.470 0.061 0.000 0.222 25 S C 0.915 175.539 174.600 0.040 0.000 1.031 25 S CA 3.598 61.831 58.200 0.055 0.000 0.993 25 S CB 0.322 63.550 63.200 0.048 0.000 0.859 25 S HN -0.459 7.771 8.310 0.068 0.120 0.453 26 D N 0.285 120.705 120.400 0.033 0.000 2.085 26 D HA -0.058 4.596 4.640 0.023 0.000 0.199 26 D C 0.353 176.665 176.300 0.020 0.000 0.981 26 D CA 2.234 56.248 54.000 0.023 0.000 0.834 26 D CB 0.760 41.570 40.800 0.016 0.000 0.992 26 D HN -0.231 8.160 8.370 0.035 0.000 0.457 27 N N -0.295 118.412 118.700 0.012 0.000 2.235 27 N HA -0.025 4.711 4.740 -0.007 0.000 0.231 27 N C -0.690 174.831 175.510 0.017 0.000 1.330 27 N CA 1.139 54.188 53.050 -0.002 0.000 0.898 27 N CB 1.089 39.557 38.487 -0.031 0.000 1.151 27 N HN -0.076 8.312 8.380 0.013 0.000 0.472 28 c N -1.801 116.805 118.600 0.010 0.000 2.563 28 c HA 0.057 4.659 4.570 0.053 0.000 0.346 28 c C -1.159 172.944 174.090 0.022 0.000 1.334 28 c CA -0.439 55.913 56.329 0.037 0.000 1.938 28 c CB 0.668 43.217 42.510 0.065 0.000 2.445 28 c HN 0.313 8.535 8.230 -0.014 0.000 0.541 29 V N 0.275 120.169 119.914 -0.035 0.000 2.610 29 V HA 0.521 4.786 4.120 -0.024 -0.160 0.298 29 V C -2.069 173.930 176.094 -0.160 0.000 1.067 29 V CA -1.133 61.114 62.300 -0.089 0.000 0.894 29 V CB 3.349 35.063 31.823 -0.182 0.000 1.015 29 V HN -0.738 7.420 8.190 -0.054 0.000 0.432 30 V N 7.186 127.018 119.914 -0.138 0.000 2.487 30 V HA 0.520 4.633 4.120 -0.332 -0.193 0.298 30 V C -1.353 174.567 176.094 -0.289 0.000 1.028 30 V CA -1.586 60.531 62.300 -0.306 0.000 0.860 30 V CB 3.033 34.595 31.823 -0.435 0.000 0.991 30 V HN 0.131 8.305 8.190 -0.027 0.000 0.427 31 I N 6.922 127.287 120.570 -0.341 0.000 2.388 31 I HA 0.470 4.865 4.170 0.017 -0.216 0.281 31 I C -1.394 174.622 176.117 -0.169 0.000 1.046 31 I CA -1.080 60.136 61.300 -0.140 0.000 1.187 31 I CB 0.917 38.882 38.000 -0.058 0.000 1.351 31 I HN 0.985 8.868 8.210 -0.361 0.111 0.472 32 F N 8.369 128.415 119.950 0.161 0.000 2.405 32 F HA 0.285 4.850 4.527 0.063 0.000 0.358 32 F C -0.371 175.523 175.800 0.157 0.000 1.151 32 F CA -0.777 57.294 58.000 0.119 0.000 1.161 32 F CB -0.410 38.640 39.000 0.084 0.000 1.245 32 F HN 0.550 9.009 8.300 0.264 0.000 0.545 33 S N 2.127 117.986 115.700 0.265 0.000 2.697 33 S HA 0.425 5.034 4.470 0.232 0.000 0.289 33 S C -2.200 172.498 174.600 0.163 0.000 1.149 33 S CA -1.700 56.624 58.200 0.208 0.000 0.850 33 S CB 2.918 66.219 63.200 0.167 0.000 1.151 33 S HN 0.064 8.503 8.310 0.216 0.000 0.491 34 K N -2.366 118.116 120.400 0.136 0.000 2.307 34 K HA 0.383 4.761 4.320 0.098 0.000 0.239 34 K C -1.294 175.358 176.600 0.086 0.000 1.083 34 K CA -1.642 54.707 56.287 0.104 0.000 0.913 34 K CB 2.288 34.845 32.500 0.095 0.000 1.322 34 K HN 0.136 8.471 8.250 0.142 0.000 0.514 35 T N -6.303 108.292 114.554 0.067 0.000 3.268 35 T HA 0.348 4.735 4.350 0.062 0.000 0.258 35 T C -0.520 174.212 174.700 0.053 0.000 0.966 35 T CA -0.636 61.498 62.100 0.057 0.000 0.952 35 T CB -0.302 68.591 68.868 0.042 0.000 1.132 35 T HN -0.120 8.156 8.240 0.061 0.000 0.536 36 S N -1.640 114.099 115.700 0.064 0.000 2.687 36 S HA 0.132 4.632 4.470 0.049 0.000 0.247 36 S C -0.360 174.284 174.600 0.073 0.000 1.050 36 S CA -0.642 57.593 58.200 0.059 0.000 1.063 36 S CB 0.929 64.162 63.200 0.054 0.000 1.039 36 S HN 0.101 8.383 8.310 0.075 0.074 0.580 37 C N 1.412 120.768 119.300 0.093 0.000 2.771 37 C HA 0.278 4.810 4.460 0.120 0.000 0.333 37 C C -0.014 175.050 174.990 0.123 0.000 1.267 37 C CA -1.677 57.417 59.018 0.126 0.000 1.721 37 C CB 2.522 30.357 27.740 0.158 0.000 2.222 37 C HN -0.584 7.701 8.230 0.092 0.000 0.485 38 S N 2.485 118.273 115.700 0.147 0.000 2.427 38 S HA -0.077 4.418 4.470 0.040 0.000 0.224 38 S C 1.441 176.073 174.600 0.052 0.000 1.047 38 S CA 1.717 59.953 58.200 0.059 0.000 0.953 38 S CB 0.354 63.543 63.200 -0.018 0.000 0.824 38 S HN 0.317 8.753 8.310 0.209 0.000 0.502 39 Y N 1.629 121.949 120.300 0.032 0.000 2.348 39 Y HA -0.363 4.196 4.550 0.015 0.000 0.285 39 Y C 1.567 177.487 175.900 0.033 0.000 1.173 39 Y CA 2.519 60.637 58.100 0.030 0.000 1.263 39 Y CB -0.841 37.647 38.460 0.046 0.000 0.974 39 Y HN 0.093 8.651 8.280 0.465 0.000 0.547 40 C N -3.599 115.812 119.300 0.186 0.000 2.396 40 C HA -0.466 4.082 4.460 0.148 0.000 0.277 40 C C 2.041 177.079 174.990 0.080 0.000 1.231 40 C CA 1.932 61.028 59.018 0.130 0.000 1.775 40 C CB -0.734 27.073 27.740 0.112 0.000 2.036 40 C HN -0.308 7.986 8.230 0.199 0.055 0.484 41 T N 0.943 115.524 114.554 0.045 0.000 2.896 41 T HA -0.176 4.189 4.350 0.026 0.000 0.263 41 T C 1.455 176.143 174.700 -0.021 0.000 1.050 41 T CA 2.880 64.987 62.100 0.011 0.000 1.140 41 T CB 0.053 68.916 68.868 -0.008 0.000 0.877 41 T HN 0.100 8.249 8.240 0.044 0.118 0.457 42 M N 0.820 120.399 119.600 -0.036 0.000 2.110 42 M HA -0.467 3.939 4.480 -0.124 0.000 0.257 42 M C 1.723 177.982 176.300 -0.069 0.000 1.071 42 M CA 3.765 59.019 55.300 -0.078 0.000 1.096 42 M CB -0.759 31.804 32.600 -0.062 0.000 1.300 42 M HN -0.661 7.524 8.290 -0.026 0.089 0.411 43 A N -2.455 120.369 122.820 0.006 0.000 1.884 43 A HA -0.449 3.877 4.320 0.011 0.000 0.219 43 A C 1.626 179.211 177.584 0.001 0.000 1.197 43 A CA 3.445 55.507 52.037 0.041 0.000 0.637 43 A CB -0.924 18.146 19.000 0.118 0.000 0.827 43 A HN -0.315 7.869 8.150 0.056 0.000 0.450 44 K N -2.234 118.113 120.400 -0.089 0.000 2.032 44 K HA -0.477 3.433 4.320 -0.683 0.000 0.209 44 K C 2.630 179.144 176.600 -0.143 0.000 1.048 44 K CA 3.589 59.716 56.287 -0.267 0.000 0.927 44 K CB -0.321 32.123 32.500 -0.093 0.000 0.712 44 K HN -0.626 7.601 8.250 -0.037 0.000 0.441 45 K N -0.674 119.683 120.400 -0.072 0.000 2.097 45 K HA -0.318 3.990 4.320 -0.019 0.000 0.206 45 K C 2.503 179.030 176.600 -0.121 0.000 1.049 45 K CA 3.467 59.711 56.287 -0.072 0.000 0.933 45 K CB -0.129 32.307 32.500 -0.107 0.000 0.717 45 K HN 0.098 8.307 8.250 -0.069 0.000 0.442 46 L N 0.137 121.241 121.223 -0.198 0.000 1.970 46 L HA -0.360 3.790 4.340 -0.316 0.000 0.212 46 L C 1.422 178.083 176.870 -0.348 0.000 1.071 46 L CA 3.152 57.794 54.840 -0.330 0.000 0.751 46 L CB -0.394 41.398 42.059 -0.445 0.000 0.889 46 L HN 0.235 8.262 8.230 -0.177 0.097 0.432 47 F N -2.860 116.942 119.950 -0.247 0.000 2.084 47 F HA -0.341 4.071 4.527 -0.190 0.000 0.296 47 F C 2.743 178.504 175.800 -0.066 0.000 1.111 47 F CA 4.411 62.286 58.000 -0.208 0.000 1.224 47 F CB -0.657 38.157 39.000 -0.310 0.000 0.991 47 F HN -0.389 7.829 8.300 -0.138 0.000 0.471 48 H N -0.075 118.996 119.070 0.001 0.000 2.321 48 H HA -0.464 4.213 4.556 0.201 0.000 0.295 48 H C 3.070 178.418 175.328 0.033 0.000 1.102 48 H CA 3.080 59.173 56.048 0.075 0.000 1.266 48 H CB 0.208 29.998 29.762 0.046 0.000 1.363 48 H HN 0.385 8.582 8.280 0.032 0.102 0.492 49 D N -1.126 119.330 120.400 0.094 0.000 2.178 49 D HA -0.122 4.510 4.640 -0.013 0.000 0.202 49 D C 1.173 177.485 176.300 0.020 0.000 0.974 49 D CA 2.490 56.491 54.000 0.000 0.000 0.841 49 D CB -0.157 40.602 40.800 -0.068 0.000 0.953 49 D HN -0.055 8.341 8.370 0.046 0.002 0.478 50 M N -4.568 115.024 119.600 -0.013 0.000 2.619 50 M HA -0.131 4.348 4.480 -0.002 0.000 0.251 50 M C -0.831 175.513 176.300 0.073 0.000 1.106 50 M CA 0.928 56.214 55.300 -0.023 0.000 1.086 50 M CB 0.604 33.086 32.600 -0.197 0.000 1.465 50 M HN -0.574 7.558 8.290 -0.037 0.136 0.506 51 N N -4.082 114.694 118.700 0.127 0.000 2.747 51 N HA -0.313 4.532 4.740 0.175 0.000 0.249 51 N C -1.174 174.419 175.510 0.138 0.000 1.107 51 N CA 0.956 54.091 53.050 0.141 0.000 0.707 51 N CB -2.454 36.096 38.487 0.105 0.000 1.054 51 N HN -0.340 7.929 8.380 0.151 0.201 0.555 52 V N -0.281 119.744 119.914 0.185 0.000 2.318 52 V HA -0.003 4.208 4.120 0.152 0.000 0.271 52 V C -0.733 175.481 176.094 0.200 0.000 1.030 52 V CA -0.781 61.639 62.300 0.201 0.000 0.844 52 V CB 0.440 32.427 31.823 0.273 0.000 1.015 52 V HN -0.786 7.510 8.190 0.212 0.021 0.460 53 N N 7.646 126.404 118.700 0.096 0.000 2.160 53 N HA -0.230 4.489 4.740 -0.034 0.000 0.283 53 N C -0.900 174.602 175.510 -0.013 0.000 1.363 53 N CA 1.354 54.406 53.050 0.003 0.000 0.848 53 N CB 0.271 38.733 38.487 -0.042 0.000 1.127 53 N HN 0.135 8.561 8.380 0.076 0.000 0.493 54 Y N 1.410 121.600 120.300 -0.183 0.000 2.621 54 Y HA 0.127 4.466 4.550 -0.352 0.000 0.334 54 Y C -1.592 174.154 175.900 -0.257 0.000 1.074 54 Y CA -2.042 55.866 58.100 -0.321 0.000 1.149 54 Y CB 2.880 41.033 38.460 -0.511 0.000 1.302 54 Y HN -0.470 7.698 8.280 -0.187 0.000 0.501 55 K N 2.546 122.803 120.400 -0.238 0.000 2.604 55 K HA 0.288 4.363 4.320 -0.408 0.000 0.247 55 K C -2.250 174.240 176.600 -0.184 0.000 0.956 55 K CA -0.945 55.172 56.287 -0.283 0.000 0.896 55 K CB 2.439 34.794 32.500 -0.242 0.000 1.131 55 K HN 0.091 8.250 8.250 -0.153 0.000 0.440 56 V N 5.244 125.097 119.914 -0.102 0.000 2.716 56 V HA 0.609 4.852 4.120 -0.100 -0.183 0.304 56 V C -0.727 175.308 176.094 -0.098 0.000 1.053 56 V CA -2.628 59.648 62.300 -0.041 0.000 0.984 56 V CB 1.743 33.650 31.823 0.140 0.000 1.021 56 V HN 0.369 8.449 8.190 -0.183 0.000 0.467 57 V N 6.318 126.185 119.914 -0.078 0.000 2.567 57 V HA 0.213 4.321 4.120 -0.021 0.000 0.298 57 V C -1.748 174.394 176.094 0.081 0.000 1.047 57 V CA -0.704 61.591 62.300 -0.008 0.000 0.880 57 V CB 2.757 34.587 31.823 0.012 0.000 1.009 57 V HN 0.458 8.607 8.190 -0.069 0.000 0.429 58 E N 7.415 127.648 120.200 0.055 0.000 2.105 58 E HA 0.312 4.979 4.350 0.090 -0.263 0.285 58 E C 0.783 177.420 176.600 0.061 0.000 1.055 58 E CA -0.476 55.963 56.400 0.065 0.000 0.843 58 E CB -0.066 29.656 29.700 0.038 0.000 1.067 58 E HN 0.431 8.806 8.360 0.026 0.000 0.398 59 L N 5.844 127.124 121.223 0.095 0.000 2.131 59 L HA -0.275 4.108 4.340 0.070 0.000 0.206 59 L C 1.695 178.593 176.870 0.046 0.000 1.087 59 L CA 3.263 58.154 54.840 0.086 0.000 0.767 59 L CB -0.143 41.994 42.059 0.129 0.000 0.917 59 L HN -0.135 8.169 8.230 0.123 0.000 0.441 60 D N -1.144 119.285 120.400 0.049 0.000 2.133 60 D HA -0.327 4.332 4.640 0.032 0.000 0.192 60 D C 1.150 177.451 176.300 0.003 0.000 1.001 60 D CA 2.715 56.733 54.000 0.030 0.000 0.844 60 D CB -0.330 40.492 40.800 0.037 0.000 0.944 60 D HN 0.236 8.646 8.370 0.067 0.000 0.447 61 L N -4.361 116.859 121.223 -0.006 0.000 2.179 61 L HA -0.170 4.154 4.340 -0.026 0.000 0.208 61 L C 0.721 177.543 176.870 -0.080 0.000 1.096 61 L CA 0.468 55.289 54.840 -0.031 0.000 0.779 61 L CB 0.228 42.273 42.059 -0.023 0.000 0.922 61 L HN -0.298 7.933 8.230 0.008 0.004 0.443 62 L N -1.685 119.476 121.223 -0.103 0.000 2.513 62 L HA -0.182 3.978 4.340 -0.300 0.000 0.272 62 L C 1.302 177.998 176.870 -0.290 0.000 1.187 62 L CA 0.084 54.775 54.840 -0.248 0.000 0.895 62 L CB 0.530 42.461 42.059 -0.213 0.000 1.147 62 L HN -0.795 7.310 8.230 -0.055 0.092 0.483 63 E N 4.568 124.508 120.200 -0.433 0.000 2.070 63 E HA -0.330 3.937 4.350 -0.138 0.000 0.197 63 E C 0.289 176.796 176.600 -0.154 0.000 1.004 63 E CA 2.644 58.886 56.400 -0.263 0.000 0.805 63 E CB 0.174 29.749 29.700 -0.208 0.000 0.744 63 E HN 0.594 8.637 8.360 -0.529 0.000 0.451 64 Y N -6.263 114.101 120.300 0.107 0.000 2.775 64 Y HA 0.269 4.858 4.550 0.065 0.000 0.349 64 Y C -0.106 175.911 175.900 0.194 0.000 1.094 64 Y CA -3.171 55.006 58.100 0.128 0.000 1.467 64 Y CB -1.836 36.725 38.460 0.168 0.000 1.272 64 Y HN -0.376 7.080 8.280 -1.374 0.000 0.515 65 G N 1.824 110.715 108.800 0.152 0.000 2.404 65 G HA2 -0.450 3.668 3.960 0.262 0.000 0.215 65 G HA3 -0.450 3.737 3.960 0.089 -0.173 0.215 65 G C 0.243 175.233 174.900 0.150 0.000 1.174 65 G CA 1.348 46.550 45.100 0.170 0.000 0.780 65 G HN -0.141 8.063 8.290 0.026 0.103 0.537 66 N N -0.983 117.768 118.700 0.086 0.000 2.334 66 N HA -0.393 4.369 4.740 0.037 0.000 0.187 66 N C 2.005 177.530 175.510 0.024 0.000 1.016 66 N CA 2.702 55.778 53.050 0.043 0.000 0.879 66 N CB -0.559 37.940 38.487 0.020 0.000 0.965 66 N HN 0.323 8.746 8.380 0.072 0.000 0.438 67 Q N -0.013 119.808 119.800 0.036 0.000 1.937 67 Q HA -0.225 4.056 4.340 -0.099 0.000 0.198 67 Q C 2.160 178.086 176.000 -0.123 0.000 0.977 67 Q CA 2.619 58.367 55.803 -0.093 0.000 0.836 67 Q CB -0.116 28.501 28.738 -0.202 0.000 0.899 67 Q HN -0.845 7.318 8.270 0.106 0.170 0.437 68 F N -0.985 118.961 119.950 -0.005 0.000 2.346 68 F HA -0.319 4.136 4.527 -0.121 0.000 0.301 68 F C 2.753 178.488 175.800 -0.109 0.000 1.070 68 F CA 3.318 61.263 58.000 -0.092 0.000 1.407 68 F CB -0.567 38.370 39.000 -0.106 0.000 1.072 68 F HN -0.648 7.714 8.300 0.102 0.000 0.543 69 Q N -1.270 118.594 119.800 0.107 0.000 2.079 69 Q HA -0.377 4.013 4.340 0.084 0.000 0.200 69 Q C 2.021 178.057 176.000 0.059 0.000 0.974 69 Q CA 3.333 59.181 55.803 0.075 0.000 0.840 69 Q CB -0.289 28.490 28.738 0.067 0.000 0.898 69 Q HN -0.015 8.252 8.270 0.117 0.074 0.430 70 D N -0.190 120.222 120.400 0.020 0.000 2.091 70 D HA -0.229 4.434 4.640 0.039 0.000 0.199 70 D C 1.581 177.927 176.300 0.075 0.000 0.980 70 D CA 3.006 57.023 54.000 0.028 0.000 0.831 70 D CB -0.009 40.773 40.800 -0.031 0.000 0.987 70 D HN -0.481 7.799 8.370 -0.003 0.088 0.460 71 A N -0.921 121.899 122.820 -0.001 0.000 1.929 71 A HA -0.349 3.967 4.320 -0.007 0.000 0.221 71 A C 2.392 179.985 177.584 0.015 0.000 1.211 71 A CA 2.966 54.994 52.037 -0.015 0.000 0.657 71 A CB -0.653 18.300 19.000 -0.078 0.000 0.827 71 A HN -0.621 7.501 8.150 -0.045 0.000 0.462 72 L N -2.988 118.241 121.223 0.009 0.000 2.027 72 L HA -0.408 3.942 4.340 0.017 0.000 0.206 72 L C 1.538 178.467 176.870 0.099 0.000 1.074 72 L CA 2.680 57.544 54.840 0.039 0.000 0.745 72 L CB -0.114 41.952 42.059 0.012 0.000 0.898 72 L HN -0.771 7.451 8.230 -0.004 0.006 0.433 73 Y N -0.015 120.281 120.300 -0.007 0.000 2.283 73 Y HA -0.421 4.317 4.550 -0.051 -0.218 0.285 73 Y C 2.170 178.043 175.900 -0.045 0.000 1.176 73 Y CA 2.930 61.011 58.100 -0.032 0.000 1.229 73 Y CB -0.223 38.222 38.460 -0.025 0.000 0.975 73 Y HN -0.564 7.783 8.280 0.221 0.066 0.537 74 K N -2.895 117.504 120.400 -0.002 0.000 2.186 74 K HA -0.163 4.037 4.320 -0.200 0.000 0.202 74 K C 1.227 177.769 176.600 -0.097 0.000 1.052 74 K CA 2.067 58.309 56.287 -0.076 0.000 0.965 74 K CB -0.197 32.327 32.500 0.040 0.000 0.746 74 K HN -0.452 7.717 8.250 0.119 0.153 0.457 75 M N -3.427 116.159 119.600 -0.022 0.000 2.492 75 M HA -0.093 4.405 4.480 0.030 0.000 0.262 75 M C 0.972 177.254 176.300 -0.030 0.000 1.090 75 M CA 2.364 57.691 55.300 0.045 0.000 1.110 75 M CB 0.782 33.493 32.600 0.186 0.000 1.407 75 M HN -0.314 7.870 8.290 0.013 0.115 0.470 76 T N -6.660 107.769 114.554 -0.207 0.000 3.026 76 T HA 0.078 4.115 4.350 -0.522 0.000 0.245 76 T C 1.046 175.450 174.700 -0.494 0.000 1.004 76 T CA 0.173 61.949 62.100 -0.540 0.000 1.069 76 T CB 2.537 70.799 68.868 -1.009 0.000 1.005 76 T HN -0.156 7.928 8.240 -0.188 0.043 0.472 77 G N 1.170 109.650 108.800 -0.534 0.000 2.194 77 G HA2 -0.364 3.192 3.960 -0.707 0.000 0.236 77 G HA3 -0.364 3.357 3.960 -0.399 0.000 0.236 77 G C -1.113 173.376 174.900 -0.685 0.000 0.987 77 G CA -0.179 44.560 45.100 -0.601 0.000 0.635 77 G HN -0.034 7.805 8.290 -0.540 0.127 0.520 78 E N -0.601 119.275 120.200 -0.541 0.000 2.431 78 E HA 0.376 4.677 4.350 -0.082 0.000 0.268 78 E C -1.907 174.770 176.600 0.129 0.000 0.953 78 E CA -2.204 54.086 56.400 -0.183 0.000 0.810 78 E CB 2.613 32.237 29.700 -0.126 0.000 1.369 78 E HN -0.252 7.712 8.360 -0.537 0.073 0.440 79 R N -0.843 119.804 120.500 0.245 0.000 2.772 79 R HA 0.352 4.852 4.340 0.267 0.000 0.358 79 R C -1.168 175.211 176.300 0.131 0.000 1.143 79 R CA -0.816 55.428 56.100 0.241 0.000 1.153 79 R CB -0.676 29.742 30.300 0.196 0.000 1.329 79 R HN 0.341 8.715 8.270 0.174 0.000 0.615 80 T N -0.265 114.357 114.554 0.112 0.000 2.940 80 T HA 0.240 4.635 4.350 0.074 0.000 0.288 80 T C -1.457 173.329 174.700 0.144 0.000 1.033 80 T CA -1.886 60.270 62.100 0.093 0.000 1.033 80 T CB 1.312 70.209 68.868 0.048 0.000 1.079 80 T HN -0.272 8.029 8.240 0.101 0.000 0.496 81 V N -1.200 118.785 119.914 0.119 0.000 3.078 81 V HA 0.544 4.795 4.120 0.218 0.000 0.311 81 V C -2.263 173.916 176.094 0.143 0.000 1.138 81 V CA -4.427 57.972 62.300 0.164 0.000 1.007 81 V CB 2.414 34.337 31.823 0.168 0.000 1.045 81 V HN 0.067 8.302 8.190 0.074 0.000 0.432 82 P HA 0.056 4.602 4.420 0.210 0.000 0.282 82 P C -1.459 175.994 177.300 0.254 0.000 1.286 82 P CA -0.497 62.725 63.100 0.204 0.000 0.777 82 P CB 1.040 32.846 31.700 0.177 0.000 1.184 83 R N -3.578 117.119 120.500 0.329 0.000 2.473 83 R HA 0.239 4.832 4.340 0.422 0.000 0.303 83 R C -1.236 175.312 176.300 0.413 0.000 1.002 83 R CA -0.768 55.621 56.100 0.482 0.000 0.884 83 R CB 2.098 32.860 30.300 0.770 0.000 1.173 83 R HN -0.534 7.835 8.270 0.307 0.085 0.464 84 I N 3.330 123.963 120.570 0.106 0.000 2.331 84 I HA 0.143 4.540 4.170 0.167 -0.127 0.292 84 I C -1.402 174.675 176.117 -0.067 0.000 0.998 84 I CA -0.234 61.105 61.300 0.064 0.000 1.267 84 I CB 1.189 39.210 38.000 0.036 0.000 1.386 84 I HN -0.215 7.930 8.210 -0.108 0.000 0.476 85 F N 6.935 126.892 119.950 0.011 0.000 2.460 85 F HA 0.302 4.864 4.527 0.057 0.000 0.341 85 F C -1.431 174.387 175.800 0.030 0.000 1.130 85 F CA -1.332 56.710 58.000 0.069 0.000 0.962 85 F CB 2.893 42.012 39.000 0.198 0.000 1.171 85 F HN 0.629 9.119 8.300 0.316 0.000 0.436 86 V N 3.890 123.877 119.914 0.121 0.000 2.444 86 V HA 0.309 4.494 4.120 0.108 0.000 0.294 86 V C -0.318 175.835 176.094 0.099 0.000 1.022 86 V CA -1.085 61.274 62.300 0.098 0.000 0.850 86 V CB 2.519 34.382 31.823 0.066 0.000 0.992 86 V HN 0.069 8.275 8.190 0.027 0.000 0.426 87 N N 6.886 125.648 118.700 0.103 0.000 2.758 87 N HA -0.354 4.433 4.740 0.079 0.000 0.248 87 N C -0.021 175.560 175.510 0.118 0.000 1.076 87 N CA 1.131 54.234 53.050 0.088 0.000 0.696 87 N CB -0.311 38.211 38.487 0.058 0.000 0.979 87 N HN 0.803 9.243 8.380 0.101 0.000 0.550 88 G N -5.138 103.770 108.800 0.180 0.000 2.258 88 G HA2 -0.407 3.741 3.960 0.313 0.000 0.274 88 G HA3 -0.407 3.656 3.960 0.171 0.000 0.274 88 G C -0.867 174.178 174.900 0.241 0.000 1.021 88 G CA 0.925 46.164 45.100 0.232 0.000 0.798 88 G HN 0.375 8.781 8.290 0.194 0.000 0.507 89 T N 1.256 115.928 114.554 0.197 0.000 2.881 89 T HA 0.219 4.658 4.350 0.147 0.000 0.291 89 T C -1.422 173.266 174.700 -0.019 0.000 0.990 89 T CA -0.797 61.370 62.100 0.112 0.000 0.976 89 T CB 2.552 71.457 68.868 0.062 0.000 0.970 89 T HN -0.765 7.436 8.240 0.187 0.151 0.438 90 F N 10.353 130.135 119.950 -0.279 0.000 2.670 90 F HA -0.024 3.957 4.527 -0.911 0.000 0.345 90 F C 0.774 176.415 175.800 -0.265 0.000 1.303 90 F CA -0.493 57.176 58.000 -0.552 0.000 1.172 90 F CB -0.561 38.099 39.000 -0.567 0.000 1.602 90 F HN 0.580 8.943 8.300 0.106 0.000 0.679 91 I N 0.396 120.738 120.570 -0.379 0.000 2.502 91 I HA -0.334 3.761 4.170 -0.126 0.000 0.258 91 I C -0.437 175.473 176.117 -0.346 0.000 1.172 91 I CA 0.857 62.006 61.300 -0.253 0.000 1.430 91 I CB -0.670 37.228 38.000 -0.171 0.000 1.086 91 I HN 0.173 8.133 8.210 -0.355 0.037 0.440 92 G N -3.703 104.589 108.800 -0.846 0.000 2.362 92 G HA2 -0.085 3.641 3.960 -0.392 0.000 0.288 92 G HA3 -0.085 3.693 3.960 -0.303 0.000 0.288 92 G C -2.197 172.171 174.900 -0.885 0.000 1.305 92 G CA -0.775 43.910 45.100 -0.693 0.000 0.910 92 G HN -0.928 6.471 8.290 -1.391 0.057 0.518 93 G N -2.208 106.436 108.800 -0.258 0.000 2.641 93 G HA2 0.485 4.376 3.960 -0.114 0.000 0.239 93 G HA3 0.485 4.488 3.960 0.071 0.000 0.239 93 G C -0.316 174.571 174.900 -0.022 0.000 1.402 93 G CA -1.689 43.369 45.100 -0.071 0.000 1.046 93 G HN -0.589 7.842 8.290 -0.090 -0.195 0.565 94 A N 0.340 123.199 122.820 0.065 0.000 1.859 94 A HA -0.330 4.048 4.320 0.097 0.000 0.217 94 A C 1.668 179.330 177.584 0.131 0.000 1.198 94 A CA 3.581 55.692 52.037 0.123 0.000 0.629 94 A CB -0.746 18.404 19.000 0.250 0.000 0.830 94 A HN 0.537 8.734 8.150 0.078 0.000 0.446 95 T N -0.648 113.999 114.554 0.155 0.000 2.595 95 T HA -0.417 4.080 4.350 0.245 0.000 0.264 95 T C 1.271 176.026 174.700 0.091 0.000 1.058 95 T CA 4.446 66.645 62.100 0.166 0.000 1.166 95 T CB -1.062 67.885 68.868 0.133 0.000 0.863 95 T HN 0.090 8.404 8.240 0.124 0.000 0.415 96 D N 1.822 122.239 120.400 0.028 0.000 2.127 96 D HA -0.272 4.359 4.640 -0.014 0.000 0.190 96 D C 2.650 178.933 176.300 -0.028 0.000 1.000 96 D CA 3.622 57.613 54.000 -0.016 0.000 0.839 96 D CB -0.575 40.197 40.800 -0.046 0.000 0.955 96 D HN 0.075 8.459 8.370 0.024 0.000 0.446 97 T N 1.843 116.370 114.554 -0.044 0.000 2.721 97 T HA -0.472 3.833 4.350 -0.076 0.000 0.268 97 T C 1.844 176.530 174.700 -0.023 0.000 1.038 97 T CA 4.783 66.847 62.100 -0.059 0.000 1.145 97 T CB -0.026 68.805 68.868 -0.063 0.000 0.858 97 T HN 0.249 8.350 8.240 -0.056 0.105 0.459 98 H N 1.809 120.822 119.070 -0.095 0.000 2.353 98 H HA -0.239 4.236 4.556 -0.134 0.000 0.300 98 H C 1.832 177.141 175.328 -0.031 0.000 1.090 98 H CA 2.533 58.533 56.048 -0.080 0.000 1.327 98 H CB -0.090 29.645 29.762 -0.045 0.000 1.383 98 H HN -0.311 7.935 8.280 0.117 0.104 0.508 99 R N -0.904 119.511 120.500 -0.142 0.000 2.073 99 R HA -0.342 3.793 4.340 -0.342 0.000 0.234 99 R C 2.297 178.528 176.300 -0.116 0.000 1.134 99 R CA 3.338 59.318 56.100 -0.199 0.000 0.952 99 R CB -0.147 30.082 30.300 -0.119 0.000 0.850 99 R HN -0.256 7.909 8.270 -0.035 0.083 0.433 100 L N -1.766 119.420 121.223 -0.062 0.000 1.963 100 L HA -0.553 3.756 4.340 -0.052 0.000 0.220 100 L C 1.936 178.792 176.870 -0.023 0.000 1.076 100 L CA 3.375 58.190 54.840 -0.042 0.000 0.772 100 L CB -0.697 41.342 42.059 -0.033 0.000 0.892 100 L HN 0.090 8.288 8.230 -0.053 0.000 0.435 101 H N -1.938 117.070 119.070 -0.104 0.000 2.362 101 H HA -0.423 4.075 4.556 -0.096 0.000 0.294 101 H C 2.375 177.653 175.328 -0.083 0.000 1.113 101 H CA 3.669 59.660 56.048 -0.096 0.000 1.253 101 H CB -0.118 29.586 29.762 -0.096 0.000 1.363 101 H HN -0.542 7.784 8.280 0.077 0.000 0.494 102 K N -1.959 118.368 120.400 -0.122 0.000 2.026 102 K HA -0.261 3.933 4.320 -0.210 0.000 0.208 102 K C 2.023 178.530 176.600 -0.156 0.000 1.048 102 K CA 2.426 58.609 56.287 -0.173 0.000 0.929 102 K CB -0.217 32.181 32.500 -0.170 0.000 0.713 102 K HN -0.689 7.419 8.250 -0.061 0.105 0.439 103 E N -3.664 116.465 120.200 -0.119 0.000 2.482 103 E HA -0.065 4.232 4.350 -0.089 0.000 0.196 103 E C 0.857 177.402 176.600 -0.091 0.000 1.047 103 E CA 0.085 56.429 56.400 -0.092 0.000 0.869 103 E CB 0.256 29.913 29.700 -0.071 0.000 0.836 103 E HN -0.531 7.692 8.360 -0.110 0.071 0.520 104 G N -0.932 107.797 108.800 -0.117 0.000 2.176 104 G HA2 -0.344 3.533 3.960 -0.138 0.000 0.252 104 G HA3 -0.344 3.557 3.960 -0.098 0.000 0.252 104 G C -0.168 174.698 174.900 -0.058 0.000 1.024 104 G CA 0.626 45.663 45.100 -0.104 0.000 0.755 104 G HN 0.191 8.188 8.290 -0.143 0.208 0.507 105 K N -2.035 118.337 120.400 -0.046 0.000 2.397 105 K HA 0.056 4.359 4.320 -0.027 0.000 0.202 105 K C -0.375 176.214 176.600 -0.018 0.000 1.022 105 K CA -0.348 55.921 56.287 -0.030 0.000 1.141 105 K CB 0.557 33.038 32.500 -0.033 0.000 0.857 105 K HN -0.221 7.869 8.250 -0.053 0.128 0.514 106 L N -1.718 119.501 121.223 -0.006 0.000 2.624 106 L HA -0.020 4.323 4.340 0.006 0.000 0.222 106 L C 0.586 177.464 176.870 0.014 0.000 1.046 106 L CA 1.669 56.517 54.840 0.013 0.000 0.872 106 L CB 0.477 42.550 42.059 0.022 0.000 1.190 106 L HN -0.535 7.609 8.230 -0.009 0.081 0.487 107 L N 1.067 122.291 121.223 0.002 0.000 2.046 107 L HA -0.120 4.157 4.340 -0.104 0.000 0.208 107 L C -1.351 175.446 176.870 -0.121 0.000 1.077 107 L CA 4.570 59.355 54.840 -0.091 0.000 0.747 107 L CB -2.973 39.023 42.059 -0.105 0.000 0.896 107 L HN 0.251 8.492 8.230 0.017 0.000 0.432 108 P HA -0.193 4.235 4.420 0.013 0.000 0.218 108 P C 0.345 177.650 177.300 0.008 0.000 1.146 108 P CA 2.560 65.655 63.100 -0.008 0.000 0.820 108 P CB -0.310 31.387 31.700 -0.005 0.000 0.778 109 L N -6.065 115.161 121.223 0.005 0.000 2.221 109 L HA -0.022 4.329 4.340 0.019 0.000 0.202 109 L C 1.985 178.885 176.870 0.050 0.000 1.074 109 L CA 1.785 56.640 54.840 0.024 0.000 0.795 109 L CB 0.317 42.392 42.059 0.027 0.000 0.960 109 L HN -0.777 7.296 8.230 -0.004 0.155 0.458 110 V N -0.257 119.686 119.914 0.048 0.000 2.546 110 V HA -0.544 3.659 4.120 0.137 0.000 0.254 110 V C 1.242 177.481 176.094 0.243 0.000 1.076 110 V CA 4.180 66.545 62.300 0.108 0.000 1.087 110 V CB -0.039 31.819 31.823 0.058 0.000 0.674 110 V HN -0.595 7.533 8.190 0.015 0.071 0.470 111 H N -3.898 115.245 119.070 0.121 0.000 2.568 111 H HA -0.039 4.742 4.556 0.374 0.000 0.302 111 H C -0.720 174.476 175.328 -0.221 0.000 1.065 111 H CA -0.241 55.872 56.048 0.109 0.000 1.140 111 H CB -0.853 28.995 29.762 0.144 0.000 1.474 111 H HN -0.601 7.701 8.280 0.089 0.031 0.545 112 Q N -2.472 117.292 119.800 -0.061 0.000 2.586 112 Q HA 0.017 4.209 4.340 -0.247 0.000 0.243 112 Q C 0.993 176.898 176.000 -0.160 0.000 0.846 112 Q CA 0.916 56.627 55.803 -0.154 0.000 0.959 112 Q CB 2.111 30.819 28.738 -0.051 0.000 1.227 112 Q HN -0.037 8.084 8.270 0.051 0.180 0.611 113 c N -0.308 118.273 118.600 -0.032 0.000 2.385 113 c HA -0.277 4.299 4.570 0.009 0.000 0.275 113 c C 1.798 175.903 174.090 0.026 0.000 1.207 113 c CA 2.630 58.972 56.329 0.021 0.000 1.760 113 c CB -1.695 40.865 42.510 0.084 0.000 2.051 113 c HN -0.214 8.029 8.230 0.021 0.000 0.467 114 Y N -1.806 118.520 120.300 0.043 0.000 2.286 114 Y HA -0.248 4.312 4.550 0.018 0.000 0.293 114 Y C -0.680 175.229 175.900 0.016 0.000 1.124 114 Y CA 0.352 58.467 58.100 0.026 0.000 1.178 114 Y CB -0.589 37.888 38.460 0.029 0.000 1.010 114 Y HN -0.380 7.988 8.280 0.147 0.000 0.536 115 L N -1.431 119.215 121.223 -0.963 0.000 2.483 115 L HA -0.240 3.806 4.340 -0.490 0.000 0.276 115 L C -0.151 176.582 176.870 -0.228 0.000 1.213 115 L CA 0.781 55.232 54.840 -0.649 0.000 0.843 115 L CB 0.757 42.408 42.059 -0.680 0.000 1.107 115 L HN -0.774 6.614 8.230 -1.285 0.071 0.487 116 K N -0.386 119.940 120.400 -0.123 0.000 3.181 116 K HA -0.268 4.019 4.320 -0.055 0.000 0.269 116 K C -0.855 175.720 176.600 -0.042 0.000 1.097 116 K CA 1.200 57.444 56.287 -0.072 0.000 0.783 116 K CB -1.066 31.384 32.500 -0.084 0.000 1.267 116 K HN 0.295 8.481 8.250 -0.106 0.000 0.484 117 K N -2.520 117.875 120.400 -0.008 0.000 2.410 117 K HA 0.040 4.359 4.320 -0.002 0.000 0.204 117 K C 0.290 176.899 176.600 0.015 0.000 1.268 117 K CA -0.340 55.955 56.287 0.012 0.000 0.896 117 K CB 0.471 33.000 32.500 0.047 0.000 1.401 117 K HN -0.020 8.233 8.250 0.005 0.000 0.479 118 S N 1.833 117.550 115.700 0.028 0.000 2.593 118 S HA -0.239 4.246 4.470 0.025 0.000 0.303 118 S C 0.312 174.918 174.600 0.009 0.000 1.267 118 S CA 0.666 58.879 58.200 0.022 0.000 1.047 118 S CB 0.780 63.996 63.200 0.027 0.000 0.777 118 S HN -0.082 8.255 8.310 0.045 0.000 0.498 119 K N 3.788 124.194 120.400 0.009 0.000 2.491 119 K HA -0.276 4.046 4.320 0.003 0.000 0.279 119 K C -0.499 176.103 176.600 0.003 0.000 1.026 119 K CA 1.657 57.947 56.287 0.005 0.000 1.070 119 K CB 0.095 32.599 32.500 0.008 0.000 0.887 119 K HN 0.209 8.466 8.250 0.012 0.000 0.481 120 R N 2.931 123.430 120.500 -0.002 0.000 2.734 120 R HA 0.153 4.494 4.340 0.002 0.000 0.271 120 R C -1.194 175.105 176.300 -0.002 0.000 1.021 120 R CA -0.806 55.292 56.100 -0.004 0.000 0.893 120 R CB 3.080 33.373 30.300 -0.012 0.000 1.244 120 R HN 0.288 8.555 8.270 -0.004 0.000 0.464 121 K N 1.601 122.004 120.400 0.005 0.000 2.021 121 K HA -0.088 4.249 4.320 0.029 0.000 0.238 121 K C -0.819 175.787 176.600 0.009 0.000 1.149 121 K CA 1.006 57.304 56.287 0.019 0.000 1.105 121 K CB -0.566 31.949 32.500 0.026 0.000 1.246 121 K HN 0.169 8.422 8.250 0.004 0.000 0.307 122 E N 3.962 124.159 120.200 -0.004 0.000 2.335 122 E HA 0.109 4.406 4.350 -0.087 0.000 0.280 122 E C -1.731 174.838 176.600 -0.051 0.000 0.918 122 E CA -0.593 55.754 56.400 -0.088 0.000 0.765 122 E CB 2.655 32.257 29.700 -0.164 0.000 1.218 122 E HN -0.105 8.243 8.360 0.010 0.019 0.425 123 F N 2.628 122.581 119.950 0.005 0.000 2.424 123 F HA 0.399 4.930 4.527 0.006 0.000 0.356 123 F C -0.892 174.912 175.800 0.007 0.000 1.110 123 F CA -0.887 57.116 58.000 0.006 0.000 1.161 123 F CB 0.615 39.619 39.000 0.005 0.000 1.115 123 F HN 0.110 8.156 8.300 -0.424 0.000 0.507 124 Q N 4.394 124.260 119.800 0.110 0.000 2.365 124 Q HA 0.250 4.595 4.340 0.009 0.000 0.269 124 Q C -0.416 175.648 176.000 0.107 0.000 1.061 124 Q CA -0.869 54.966 55.803 0.054 0.000 0.816 124 Q CB 3.222 31.962 28.738 0.003 0.000 1.325 124 Q HN 0.351 8.702 8.270 0.135 0.000 0.446 125 S N 2.427 118.184 115.700 0.094 0.000 2.481 125 S HA -0.008 4.520 4.470 0.097 0.000 0.282 125 S C -0.228 174.405 174.600 0.054 0.000 1.243 125 S CA 0.740 58.989 58.200 0.082 0.000 1.078 125 S CB -0.064 63.178 63.200 0.071 0.000 0.916 125 S HN 0.358 8.714 8.310 0.076 0.000 0.495 126 G N 5.213 114.042 108.800 0.050 0.000 2.620 126 G HA2 0.209 4.188 3.960 0.032 0.000 0.301 126 G HA3 0.209 4.190 3.960 0.036 0.000 0.301 126 G C -2.581 172.337 174.900 0.029 0.000 1.347 126 G CA -0.766 44.356 45.100 0.036 0.000 0.971 126 G HN 0.128 8.452 8.290 0.056 0.000 0.488 127 P HA 0.570 5.000 4.420 0.018 0.000 0.272 127 P C -1.397 175.913 177.300 0.016 0.000 1.230 127 P CA -0.329 62.782 63.100 0.018 0.000 0.788 127 P CB 1.994 33.703 31.700 0.015 0.000 0.949 128 S N -0.347 115.361 115.700 0.013 0.000 2.560 128 S HA 0.370 4.846 4.470 0.011 0.000 0.283 128 S C -0.758 173.847 174.600 0.008 0.000 1.141 128 S CA -0.399 57.807 58.200 0.011 0.000 0.902 128 S CB 0.966 64.174 63.200 0.012 0.000 1.104 128 S HN 0.110 8.427 8.310 0.012 0.000 0.454 129 S N 3.103 118.807 115.700 0.007 0.000 3.429 129 S HA 0.437 4.910 4.470 0.005 0.000 0.237 129 S C -0.210 174.393 174.600 0.004 0.000 1.037 129 S CA 0.469 58.672 58.200 0.005 0.000 0.806 129 S CB 0.568 63.771 63.200 0.005 0.000 0.882 129 S HN 0.545 8.860 8.310 0.007 0.000 0.556 130 G N 0.000 108.803 108.800 0.005 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 130 G CA 0.000 45.102 45.100 0.004 0.000 0.502 130 G HN 0.000 8.293 8.290 0.005 0.000 0.925