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 1g66_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScPAIHVFGA RETTASPGYG SSSTVVNGVL SAYPGSTAEA INYPAcGGQS DATA SEQUENCE ScGGASYSSS VAQGIAAVAS AVNSFNSQcP STKIVLVGYS QGGEIMDVAL DATA SEQUENCE cGGGDPNQGY TNTAVQLSSS AVNMVKAAIF MGDPMFRAGL SYEVGTcAAG DATA SEQUENCE GFDQRPAGFS cPSAAKIKSY cDASDPYccN GSNAATHQGY GSEYGSQALA DATA SEQUENCE FVKSKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 c N 4.368 122.959 118.600 -0.016 0.000 2.601 2 c HA 0.318 4.893 4.570 0.007 0.000 0.409 2 c C -0.792 173.323 174.090 0.041 0.000 1.293 2 c CA -1.273 55.053 56.329 -0.004 0.000 2.101 2 c CB -0.963 41.509 42.510 -0.064 0.000 2.639 2 c HN 0.389 8.603 8.230 -0.027 0.000 0.592 3 P HA 0.138 4.598 4.420 0.067 0.000 0.278 3 P C -1.076 176.275 177.300 0.086 0.000 1.266 3 P CA -0.815 62.339 63.100 0.090 0.000 0.807 3 P CB 1.584 33.356 31.700 0.120 0.000 1.094 4 A N -2.747 120.109 122.820 0.060 0.000 1.968 4 A HA -0.120 4.223 4.320 0.038 0.000 0.217 4 A C -0.686 176.917 177.584 0.031 0.000 1.169 4 A CA 2.063 54.123 52.037 0.038 0.000 0.638 4 A CB -0.022 18.989 19.000 0.019 0.000 0.812 4 A HN 0.198 8.381 8.150 0.056 0.000 0.446 5 I N -6.266 114.321 120.570 0.030 0.000 2.619 5 I HA 0.593 4.976 4.170 0.007 -0.209 0.292 5 I C -2.014 174.141 176.117 0.064 0.000 1.100 5 I CA -0.914 60.381 61.300 -0.009 0.000 1.043 5 I CB 3.901 41.796 38.000 -0.175 0.000 1.239 5 I HN -0.609 7.599 8.210 0.046 0.029 0.420 6 H N 6.605 125.616 119.070 -0.097 0.000 2.771 6 H HA 0.849 5.462 4.556 -0.265 -0.216 0.361 6 H C -1.656 173.491 175.328 -0.302 0.000 1.108 6 H CA -1.820 54.054 56.048 -0.291 0.000 1.201 6 H CB 4.065 33.445 29.762 -0.636 0.000 1.681 6 H HN 0.539 8.876 8.280 0.095 0.000 0.534 7 V N 4.491 123.942 119.914 -0.771 0.000 2.628 7 V HA 0.656 4.849 4.120 -0.228 -0.210 0.306 7 V C -1.723 173.922 176.094 -0.749 0.000 1.045 7 V CA -1.941 60.072 62.300 -0.479 0.000 0.905 7 V CB 2.185 33.851 31.823 -0.261 0.000 0.997 7 V HN 0.503 8.111 8.190 -0.971 0.000 0.436 8 F N 3.650 123.481 119.950 -0.198 0.000 2.482 8 F HA 0.809 5.505 4.527 -0.092 -0.224 0.331 8 F C -0.449 175.388 175.800 0.061 0.000 1.115 8 F CA -2.222 55.733 58.000 -0.076 0.000 0.955 8 F CB 3.347 42.320 39.000 -0.046 0.000 1.136 8 F HN 0.686 9.080 8.300 0.156 0.000 0.452 9 G N 0.444 109.447 108.800 0.337 0.000 2.513 9 G HA2 0.726 5.105 3.960 0.301 0.000 0.317 9 G HA3 0.726 5.010 3.960 0.540 0.000 0.317 9 G C -3.067 171.990 174.900 0.261 0.000 1.277 9 G CA -1.682 43.638 45.100 0.367 0.000 0.955 9 G HN 0.393 8.882 8.290 0.332 0.000 0.484 10 A N 4.216 127.171 122.820 0.226 0.000 2.343 10 A HA 0.645 5.088 4.320 0.204 0.000 0.308 10 A C -1.774 175.968 177.584 0.264 0.000 1.092 10 A CA -1.732 50.420 52.037 0.192 0.000 0.751 10 A CB 3.123 22.129 19.000 0.011 0.000 1.203 10 A HN 0.604 8.897 8.150 0.238 0.000 0.452 11 R N 3.813 124.495 120.500 0.304 0.000 2.583 11 R HA 0.196 4.778 4.340 0.233 -0.102 0.268 11 R C -0.977 175.498 176.300 0.293 0.000 1.101 11 R CA -1.283 54.964 56.100 0.245 0.000 1.180 11 R CB 1.795 32.172 30.300 0.128 0.000 1.128 11 R HN 0.423 8.892 8.270 0.332 0.000 0.568 12 E N 0.449 120.784 120.200 0.224 0.000 2.312 12 E HA 0.150 4.756 4.350 0.297 -0.079 0.259 12 E C 0.145 176.834 176.600 0.148 0.000 1.122 12 E CA -1.245 55.299 56.400 0.240 0.000 0.922 12 E CB 0.865 30.721 29.700 0.261 0.000 1.109 12 E HN 0.138 8.600 8.360 0.171 0.000 0.442 13 T N 3.042 117.701 114.554 0.175 0.000 2.934 13 T HA -0.450 3.988 4.350 0.050 -0.058 0.306 13 T C 0.813 175.546 174.700 0.054 0.000 1.042 13 T CA 2.055 64.220 62.100 0.109 0.000 1.145 13 T CB -0.021 68.958 68.868 0.185 0.000 0.982 13 T HN 0.311 8.694 8.240 0.238 0.000 0.544 14 T N -0.885 113.668 114.554 -0.002 0.000 6.974 14 T HA -0.606 3.724 4.350 -0.033 0.000 0.287 14 T C -0.605 174.084 174.700 -0.019 0.000 2.146 14 T CA 1.410 63.502 62.100 -0.014 0.000 3.451 14 T CB -1.294 67.577 68.868 0.006 0.000 1.630 14 T HN 0.720 8.942 8.240 -0.030 0.000 1.173 15 A N 1.818 124.630 122.820 -0.014 0.000 2.483 15 A HA -0.012 4.301 4.320 -0.011 0.000 0.238 15 A C 0.237 177.800 177.584 -0.035 0.000 1.070 15 A CA 0.216 52.243 52.037 -0.016 0.000 0.770 15 A CB 0.634 19.634 19.000 -0.001 0.000 1.008 15 A HN -0.609 7.447 8.150 -0.003 0.093 0.497 16 S N 3.092 118.776 115.700 -0.027 0.000 2.584 16 S HA -0.015 4.432 4.470 -0.038 0.000 0.270 16 S C -1.809 172.765 174.600 -0.042 0.000 1.346 16 S CA -1.391 56.790 58.200 -0.032 0.000 1.018 16 S CB -0.003 63.185 63.200 -0.020 0.000 0.899 16 S HN 0.165 8.464 8.310 -0.019 0.000 0.542 17 P HA -0.096 4.277 4.420 -0.079 0.000 0.265 17 P C -0.249 177.006 177.300 -0.075 0.000 1.187 17 P CA 0.810 63.870 63.100 -0.066 0.000 0.766 17 P CB 0.209 31.876 31.700 -0.056 0.000 0.820 18 G N 1.566 110.285 108.800 -0.134 0.000 2.295 18 G HA2 -0.204 3.528 3.960 -0.379 0.000 0.195 18 G HA3 -0.204 3.674 3.960 -0.137 0.000 0.195 18 G C -0.812 173.919 174.900 -0.283 0.000 1.269 18 G CA -0.455 44.499 45.100 -0.244 0.000 1.170 18 G HN 0.013 8.222 8.290 -0.135 0.000 0.511 19 Y N 3.663 123.979 120.300 0.027 0.000 2.510 19 Y HA 0.080 4.669 4.550 0.064 0.000 0.273 19 Y C 1.433 177.354 175.900 0.035 0.000 1.119 19 Y CA 0.835 58.959 58.100 0.041 0.000 1.286 19 Y CB 0.730 39.204 38.460 0.024 0.000 1.061 19 Y HN 0.166 8.480 8.280 0.058 0.000 0.542 20 G N -0.567 108.304 108.800 0.119 0.000 2.594 20 G HA2 -0.606 3.362 3.960 0.013 0.000 0.297 20 G HA3 -0.606 3.503 3.960 0.031 -0.130 0.297 20 G C 1.058 175.952 174.900 -0.010 0.000 1.273 20 G CA 1.060 46.183 45.100 0.039 0.000 0.974 20 G HN -0.084 8.264 8.290 0.097 0.000 0.552 21 S N 2.972 118.570 115.700 -0.170 0.000 2.603 21 S HA -0.084 4.217 4.470 -0.281 0.000 0.229 21 S C 1.893 176.391 174.600 -0.170 0.000 0.972 21 S CA 2.418 60.375 58.200 -0.405 0.000 0.935 21 S CB 0.066 62.557 63.200 -1.182 0.000 0.769 21 S HN 0.036 8.722 8.310 -0.178 -0.483 0.536 22 S N 2.114 117.880 115.700 0.111 0.000 2.515 22 S HA -0.188 4.467 4.470 0.308 0.000 0.231 22 S C 1.030 175.701 174.600 0.119 0.000 0.987 22 S CA 2.601 60.940 58.200 0.232 0.000 0.936 22 S CB -0.596 62.784 63.200 0.301 0.000 0.766 22 S HN -0.376 7.963 8.310 0.127 0.048 0.528 23 S N 1.772 117.511 115.700 0.064 0.000 2.383 23 S HA -0.243 4.121 4.470 -0.176 0.000 0.229 23 S C 1.749 176.312 174.600 -0.061 0.000 1.030 23 S CA 3.899 62.069 58.200 -0.051 0.000 1.002 23 S CB -1.054 62.138 63.200 -0.013 0.000 0.829 23 S HN -0.318 7.970 8.310 0.074 0.066 0.467 24 T N 4.889 119.437 114.554 -0.009 0.000 2.635 24 T HA -0.360 3.979 4.350 -0.018 0.000 0.267 24 T C 2.067 176.771 174.700 0.006 0.000 1.040 24 T CA 4.218 66.318 62.100 -0.000 0.000 1.156 24 T CB -0.343 68.542 68.868 0.028 0.000 0.863 24 T HN -0.649 7.573 8.240 0.003 0.019 0.430 25 V N 1.240 121.180 119.914 0.043 0.000 2.407 25 V HA -0.427 3.721 4.120 0.046 0.000 0.245 25 V C 1.589 177.688 176.094 0.007 0.000 1.041 25 V CA 3.750 66.080 62.300 0.050 0.000 1.040 25 V CB -0.309 31.575 31.823 0.102 0.000 0.671 25 V HN -0.587 7.647 8.190 0.073 0.000 0.455 26 V N 0.909 120.796 119.914 -0.045 0.000 2.282 26 V HA -0.522 3.542 4.120 -0.094 0.000 0.249 26 V C 1.359 177.364 176.094 -0.150 0.000 1.057 26 V CA 3.760 65.973 62.300 -0.144 0.000 1.032 26 V CB -0.626 30.983 31.823 -0.356 0.000 0.645 26 V HN -0.175 7.998 8.190 -0.027 0.000 0.447 27 N N -2.383 116.227 118.700 -0.151 0.000 2.244 27 N HA -0.233 4.430 4.740 -0.129 0.000 0.183 27 N C 2.295 177.774 175.510 -0.051 0.000 1.016 27 N CA 1.966 54.950 53.050 -0.110 0.000 0.866 27 N CB 0.203 38.631 38.487 -0.098 0.000 0.980 27 N HN -0.121 8.166 8.380 -0.155 0.000 0.430 28 G N 0.535 109.320 108.800 -0.026 0.000 2.418 28 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.217 28 G HA3 -0.246 3.722 3.960 0.013 0.000 0.217 28 G C 1.864 176.779 174.900 0.025 0.000 1.158 28 G CA 1.938 47.038 45.100 0.000 0.000 0.771 28 G HN -0.283 7.911 8.290 -0.028 0.079 0.545 29 V N 1.934 121.876 119.914 0.047 0.000 2.307 29 V HA -0.453 3.782 4.120 0.192 0.000 0.245 29 V C 2.672 178.847 176.094 0.135 0.000 1.045 29 V CA 2.139 64.515 62.300 0.127 0.000 1.024 29 V CB -1.018 30.860 31.823 0.090 0.000 0.651 29 V HN -0.257 7.947 8.190 0.024 0.000 0.449 30 L N -1.256 119.988 121.223 0.035 0.000 2.083 30 L HA -0.009 4.365 4.340 0.057 0.000 0.209 30 L C 3.040 179.928 176.870 0.030 0.000 1.083 30 L CA 1.374 56.230 54.840 0.027 0.000 0.752 30 L CB -0.536 41.501 42.059 -0.038 0.000 0.899 30 L HN -0.188 nan 8.230 nan 0.000 0.433 31 S N -0.895 114.804 115.700 -0.001 0.000 2.461 31 S HA -0.163 4.295 4.470 -0.021 0.000 0.228 31 S C 0.550 175.113 174.600 -0.062 0.000 1.005 31 S CA 2.386 60.571 58.200 -0.025 0.000 0.942 31 S CB 0.242 63.424 63.200 -0.031 0.000 0.776 31 S HN -0.200 8.094 8.310 -0.007 0.012 0.514 32 A N -0.870 121.897 122.820 -0.087 0.000 2.067 32 A HA -0.085 4.074 4.320 -0.269 0.000 0.217 32 A C -0.459 176.794 177.584 -0.550 0.000 1.156 32 A CA 1.744 53.599 52.037 -0.303 0.000 0.683 32 A CB 0.632 19.431 19.000 -0.335 0.000 0.808 32 A HN -0.642 7.362 8.150 -0.026 0.130 0.455 33 Y N -2.643 117.650 120.300 -0.012 0.000 2.662 33 Y HA 0.273 4.821 4.550 -0.004 0.000 0.358 33 Y C -2.967 172.929 175.900 -0.006 0.000 1.041 33 Y CA -3.113 54.983 58.100 -0.007 0.000 1.184 33 Y CB 0.581 39.038 38.460 -0.005 0.000 1.114 33 Y HN -0.584 7.565 8.280 0.045 0.159 0.650 34 P HA -0.201 4.244 4.420 0.043 0.000 0.264 34 P C 0.334 177.679 177.300 0.075 0.000 1.183 34 P CA 1.726 64.859 63.100 0.055 0.000 0.763 34 P CB 0.705 32.420 31.700 0.025 0.000 0.807 35 G N 3.147 111.982 108.800 0.059 0.000 2.241 35 G HA2 -0.314 3.675 3.960 0.048 0.000 0.244 35 G HA3 -0.314 3.682 3.960 0.060 0.000 0.244 35 G C 0.023 174.963 174.900 0.066 0.000 0.998 35 G CA -0.275 44.859 45.100 0.058 0.000 0.621 35 G HN 0.270 8.589 8.290 0.048 0.000 0.519 36 S N 1.975 117.722 115.700 0.079 0.000 2.584 36 S HA 0.074 4.695 4.470 0.067 -0.110 0.270 36 S C 0.020 174.649 174.600 0.047 0.000 1.346 36 S CA 1.569 59.808 58.200 0.064 0.000 1.018 36 S CB 1.182 64.419 63.200 0.062 0.000 0.899 36 S HN -0.361 7.916 8.310 0.096 0.091 0.542 37 T N -3.543 111.046 114.554 0.057 0.000 2.916 37 T HA 0.370 4.734 4.350 0.023 0.000 0.292 37 T C -2.195 172.425 174.700 -0.133 0.000 1.064 37 T CA -1.968 60.166 62.100 0.058 0.000 1.011 37 T CB 3.209 72.180 68.868 0.172 0.000 1.152 37 T HN -0.115 8.171 8.240 0.075 0.000 0.510 38 A N 0.162 122.870 122.820 -0.187 0.000 2.539 38 A HA 0.901 4.949 4.320 -0.809 -0.213 0.296 38 A C -2.012 175.452 177.584 -0.199 0.000 1.073 38 A CA -1.215 50.586 52.037 -0.393 0.000 0.700 38 A CB 3.449 22.314 19.000 -0.225 0.000 1.296 38 A HN 0.352 8.468 8.150 -0.057 0.000 0.405 39 E N 0.460 120.476 120.200 -0.306 0.000 2.340 39 E HA 0.376 4.743 4.350 0.028 0.000 0.273 39 E C -1.974 174.616 176.600 -0.018 0.000 0.891 39 E CA -1.869 54.486 56.400 -0.075 0.000 0.757 39 E CB 3.764 33.419 29.700 -0.076 0.000 1.231 39 E HN 0.585 8.589 8.360 -0.593 0.000 0.439 40 A N 1.757 124.434 122.820 -0.240 0.000 2.327 40 A HA 0.460 4.776 4.320 -0.296 -0.174 0.283 40 A C -0.183 177.372 177.584 -0.050 0.000 1.127 40 A CA -1.158 50.664 52.037 -0.358 0.000 0.810 40 A CB 1.174 19.742 19.000 -0.719 0.000 1.066 40 A HN 0.275 8.275 8.150 -0.250 0.000 0.492 41 I N 0.551 121.157 120.570 0.061 0.000 2.436 41 I HA -0.102 4.148 4.170 0.134 0.000 0.289 41 I C 0.051 176.261 176.117 0.154 0.000 1.083 41 I CA -0.902 60.473 61.300 0.124 0.000 1.372 41 I CB -1.319 36.738 38.000 0.095 0.000 1.408 41 I HN 0.173 8.424 8.210 0.068 0.000 0.516 42 N N 9.092 127.860 118.700 0.114 0.000 2.802 42 N HA -0.010 4.756 4.740 0.043 0.000 0.288 42 N C -0.865 174.706 175.510 0.101 0.000 1.268 42 N CA -0.628 52.465 53.050 0.072 0.000 1.035 42 N CB -0.871 37.629 38.487 0.023 0.000 1.353 42 N HN 0.442 8.884 8.380 0.103 0.000 0.522 43 Y N -0.889 119.393 120.300 -0.029 0.000 2.260 43 Y HA 0.203 4.736 4.550 -0.028 0.000 0.339 43 Y C -1.220 174.658 175.900 -0.036 0.000 1.317 43 Y CA -1.648 56.432 58.100 -0.034 0.000 1.514 43 Y CB -1.202 37.229 38.460 -0.049 0.000 1.382 43 Y HN -0.812 7.673 8.280 0.488 0.088 0.581 44 P HA -0.226 4.049 4.420 -0.241 0.000 0.218 44 P C -1.238 175.703 177.300 -0.598 0.000 1.149 44 P CA 1.596 64.486 63.100 -0.351 0.000 0.817 44 P CB -0.002 31.601 31.700 -0.162 0.000 0.785 45 A N -3.198 118.904 122.820 -1.196 0.000 2.312 45 A HA -0.387 3.493 4.320 -0.734 0.000 0.286 45 A C -1.859 175.550 177.584 -0.293 0.000 1.425 45 A CA 0.682 52.221 52.037 -0.831 0.000 0.748 45 A CB -2.503 16.073 19.000 -0.706 0.000 1.126 45 A HN -0.075 6.969 8.150 -1.798 0.027 0.368 46 c N -1.986 116.501 118.600 -0.187 0.000 2.971 46 c HA 0.529 5.074 4.570 -0.042 0.000 0.310 46 c C -0.908 173.208 174.090 0.042 0.000 1.285 46 c CA -1.006 55.287 56.329 -0.061 0.000 1.593 46 c CB 4.034 46.501 42.510 -0.073 0.000 2.076 46 c HN -0.076 8.027 8.230 -0.213 0.000 0.472 47 G N 1.348 110.201 108.800 0.089 0.000 4.921 47 G HA2 0.208 4.394 3.960 0.238 0.000 0.248 47 G HA3 0.208 4.281 3.960 0.188 0.000 0.248 47 G C -0.378 174.567 174.900 0.075 0.000 1.026 47 G CA -0.165 45.031 45.100 0.160 0.000 0.825 47 G HN 0.441 9.002 8.290 0.050 -0.240 0.538 48 G N 0.645 109.474 108.800 0.047 0.000 2.213 48 G HA2 -0.403 3.738 3.960 0.024 0.000 0.236 48 G HA3 -0.403 3.573 3.960 0.025 0.000 0.236 48 G C 0.119 175.025 174.900 0.011 0.000 0.991 48 G CA -0.153 44.963 45.100 0.026 0.000 0.629 48 G HN 0.075 8.391 8.290 0.043 0.000 0.517 49 Q N -0.038 119.767 119.800 0.008 0.000 2.327 49 Q HA 0.103 4.443 4.340 0.000 0.000 0.254 49 Q C 0.536 176.532 176.000 -0.006 0.000 0.952 49 Q CA -1.122 54.681 55.803 0.000 0.000 0.884 49 Q CB 0.277 29.015 28.738 -0.000 0.000 1.224 49 Q HN -0.081 8.132 8.270 0.013 0.064 0.422 50 S N 3.271 118.968 115.700 -0.006 0.000 2.402 50 S HA -0.358 4.107 4.470 -0.009 0.000 0.229 50 S C 1.839 176.431 174.600 -0.013 0.000 1.021 50 S CA 3.233 61.428 58.200 -0.008 0.000 0.974 50 S CB -0.336 62.860 63.200 -0.006 0.000 0.800 50 S HN 0.577 8.885 8.310 -0.004 0.000 0.484 51 S N 2.504 118.196 115.700 -0.014 0.000 2.400 51 S HA -0.172 4.288 4.470 -0.016 0.000 0.232 51 S C 0.409 174.992 174.600 -0.028 0.000 1.025 51 S CA 2.209 60.398 58.200 -0.018 0.000 0.993 51 S CB -0.310 62.881 63.200 -0.015 0.000 0.808 51 S HN 0.003 8.285 8.310 -0.011 0.021 0.478 52 c N -2.512 116.067 118.600 -0.034 0.000 2.688 52 c HA 0.211 4.745 4.570 -0.060 0.000 0.297 52 c C 0.760 174.817 174.090 -0.055 0.000 1.308 52 c CA -1.901 54.394 56.329 -0.056 0.000 1.726 52 c CB -1.440 41.026 42.510 -0.074 0.000 1.982 52 c HN -0.735 7.448 8.230 -0.028 0.030 0.604 53 G N 0.975 109.753 108.800 -0.036 0.000 2.176 53 G HA2 -0.293 3.653 3.960 -0.023 0.000 0.232 53 G HA3 -0.293 3.646 3.960 -0.035 0.000 0.232 53 G C 0.621 175.509 174.900 -0.020 0.000 0.986 53 G CA -0.001 45.081 45.100 -0.029 0.000 0.643 53 G HN -0.156 7.929 8.290 -0.029 0.188 0.522 54 G N -0.624 108.167 108.800 -0.016 0.000 2.205 54 G HA2 -0.479 3.715 3.960 -0.003 0.000 0.261 54 G HA3 -0.479 3.479 3.960 -0.004 0.000 0.261 54 G C -0.168 174.733 174.900 0.000 0.000 0.980 54 G CA 0.073 45.170 45.100 -0.006 0.000 0.632 54 G HN -0.084 8.132 8.290 -0.020 0.062 0.533 55 A N 0.316 123.133 122.820 -0.006 0.000 2.511 55 A HA 0.020 4.346 4.320 0.010 0.000 0.242 55 A C -0.369 177.228 177.584 0.021 0.000 1.069 55 A CA -0.120 51.919 52.037 0.004 0.000 0.763 55 A CB 0.382 19.377 19.000 -0.008 0.000 1.001 55 A HN -0.187 7.886 8.150 -0.016 0.068 0.498 56 S N 4.006 119.729 115.700 0.039 0.000 2.580 56 S HA -0.277 4.238 4.470 0.075 0.000 0.266 56 S C 0.761 175.424 174.600 0.105 0.000 1.354 56 S CA 0.115 58.359 58.200 0.073 0.000 1.008 56 S CB 1.150 64.394 63.200 0.073 0.000 0.898 56 S HN -0.116 8.215 8.310 0.034 0.000 0.555 57 Y N 3.961 124.277 120.300 0.025 0.000 2.165 57 Y HA -0.262 4.516 4.550 0.058 -0.193 0.286 57 Y C 2.278 178.222 175.900 0.074 0.000 1.155 57 Y CA 4.121 62.252 58.100 0.053 0.000 1.164 57 Y CB -0.085 38.405 38.460 0.050 0.000 0.978 57 Y HN 0.526 8.955 8.280 0.248 0.000 0.513 58 S N -1.376 114.444 115.700 0.199 0.000 2.368 58 S HA -0.417 4.145 4.470 0.154 0.000 0.225 58 S C 1.902 176.543 174.600 0.068 0.000 1.030 58 S CA 3.762 62.044 58.200 0.136 0.000 0.999 58 S CB -0.588 62.693 63.200 0.135 0.000 0.844 58 S HN 0.117 8.553 8.310 0.225 0.009 0.459 59 S N 1.684 117.418 115.700 0.057 0.000 2.368 59 S HA -0.337 4.168 4.470 0.058 0.000 0.224 59 S C 1.861 176.475 174.600 0.023 0.000 1.029 59 S CA 3.135 61.362 58.200 0.044 0.000 0.988 59 S CB -0.302 62.921 63.200 0.038 0.000 0.838 59 S HN -0.410 7.940 8.310 0.067 0.000 0.462 60 S N 2.454 118.147 115.700 -0.011 0.000 2.359 60 S HA -0.317 4.163 4.470 0.017 0.000 0.224 60 S C 2.100 176.712 174.600 0.020 0.000 1.035 60 S CA 3.367 61.558 58.200 -0.014 0.000 1.018 60 S CB -0.145 63.000 63.200 -0.091 0.000 0.876 60 S HN 0.000 8.303 8.310 -0.012 0.000 0.448 61 V N 2.181 122.017 119.914 -0.129 0.000 2.295 61 V HA -0.419 3.588 4.120 -0.188 0.000 0.246 61 V C 1.860 177.874 176.094 -0.133 0.000 1.049 61 V CA 3.540 65.736 62.300 -0.174 0.000 1.024 61 V CB -0.820 30.868 31.823 -0.225 0.000 0.648 61 V HN -0.001 8.076 8.190 -0.189 0.000 0.447 62 A N -1.397 121.407 122.820 -0.027 0.000 1.902 62 A HA -0.406 3.906 4.320 -0.013 0.000 0.217 62 A C 2.245 179.846 177.584 0.029 0.000 1.181 62 A CA 3.380 55.450 52.037 0.054 0.000 0.623 62 A CB -0.764 18.355 19.000 0.198 0.000 0.818 62 A HN -0.294 7.859 8.150 0.005 0.000 0.443 63 Q N -1.929 117.898 119.800 0.046 0.000 2.119 63 Q HA -0.353 4.023 4.340 0.059 0.000 0.201 63 Q C 2.898 178.922 176.000 0.040 0.000 0.972 63 Q CA 2.795 58.633 55.803 0.059 0.000 0.847 63 Q CB 0.086 28.869 28.738 0.076 0.000 0.903 63 Q HN -0.000 8.299 8.270 0.049 0.000 0.433 64 G N -0.155 108.659 108.800 0.023 0.000 2.402 64 G HA2 -0.276 3.623 3.960 -0.101 0.000 0.216 64 G HA3 -0.276 3.437 3.960 -0.411 0.000 0.216 64 G C 0.899 175.631 174.900 -0.280 0.000 1.162 64 G CA 1.877 46.862 45.100 -0.192 0.000 0.777 64 G HN 0.065 8.312 8.290 0.058 0.078 0.539 65 I N 2.979 123.376 120.570 -0.289 0.000 2.163 65 I HA -0.477 3.496 4.170 -0.329 0.000 0.243 65 I C 1.789 177.803 176.117 -0.171 0.000 1.085 65 I CA 3.857 64.967 61.300 -0.317 0.000 1.347 65 I CB -0.104 37.550 38.000 -0.576 0.000 1.044 65 I HN -0.021 8.020 8.210 -0.282 0.000 0.408 66 A N -1.110 121.662 122.820 -0.079 0.000 1.933 66 A HA -0.382 3.940 4.320 0.004 0.000 0.218 66 A C 1.541 179.113 177.584 -0.022 0.000 1.175 66 A CA 3.031 55.063 52.037 -0.008 0.000 0.628 66 A CB -0.880 18.146 19.000 0.044 0.000 0.814 66 A HN -0.500 7.606 8.150 -0.073 0.000 0.444 67 A N -1.209 121.593 122.820 -0.029 0.000 1.930 67 A HA -0.214 4.116 4.320 0.016 0.000 0.217 67 A C 2.178 179.734 177.584 -0.046 0.000 1.175 67 A CA 2.961 54.994 52.037 -0.007 0.000 0.627 67 A CB -0.743 18.279 19.000 0.036 0.000 0.815 67 A HN -0.215 7.816 8.150 -0.037 0.096 0.443 68 V N -0.542 119.301 119.914 -0.118 0.000 2.261 68 V HA -0.511 3.510 4.120 -0.164 0.000 0.246 68 V C 1.939 177.934 176.094 -0.165 0.000 1.047 68 V CA 3.533 65.732 62.300 -0.168 0.000 1.015 68 V CB -1.033 30.663 31.823 -0.213 0.000 0.642 68 V HN -0.038 8.064 8.190 -0.146 0.000 0.446 69 A N -0.468 122.282 122.820 -0.117 0.000 1.883 69 A HA -0.396 3.863 4.320 -0.102 0.000 0.217 69 A C 2.327 179.880 177.584 -0.052 0.000 1.186 69 A CA 3.317 55.305 52.037 -0.082 0.000 0.624 69 A CB -0.813 18.161 19.000 -0.043 0.000 0.822 69 A HN -0.099 7.983 8.150 -0.113 0.000 0.444 70 S N -1.055 114.632 115.700 -0.022 0.000 2.356 70 S HA -0.352 4.128 4.470 0.017 0.000 0.223 70 S C 2.124 176.746 174.600 0.037 0.000 1.032 70 S CA 3.862 62.070 58.200 0.014 0.000 1.005 70 S CB -0.258 62.959 63.200 0.028 0.000 0.867 70 S HN -0.195 8.101 8.310 -0.024 0.000 0.449 71 A N 2.446 125.285 122.820 0.033 0.000 1.877 71 A HA -0.168 4.269 4.320 0.194 0.000 0.216 71 A C 2.316 179.972 177.584 0.119 0.000 1.186 71 A CA 2.961 55.079 52.037 0.134 0.000 0.620 71 A CB -0.482 18.633 19.000 0.192 0.000 0.822 71 A HN -0.354 7.798 8.150 0.003 0.000 0.443 72 V N -1.866 117.911 119.914 -0.227 0.000 2.379 72 V HA -0.607 3.249 4.120 -0.441 0.000 0.245 72 V C 1.814 177.921 176.094 0.021 0.000 1.044 72 V CA 4.601 66.692 62.300 -0.347 0.000 1.036 72 V CB -0.131 31.351 31.823 -0.567 0.000 0.664 72 V HN 0.102 8.138 8.190 -0.256 0.000 0.453 73 N N -0.136 118.564 118.700 0.000 0.000 2.120 73 N HA -0.240 4.518 4.740 0.030 0.000 0.188 73 N C 2.629 178.180 175.510 0.068 0.000 1.024 73 N CA 2.847 55.916 53.050 0.032 0.000 0.852 73 N CB -0.680 37.814 38.487 0.011 0.000 1.003 73 N HN 0.113 8.470 8.380 -0.038 0.000 0.424 74 S N 1.014 116.770 115.700 0.093 0.000 2.383 74 S HA -0.224 4.276 4.470 0.049 0.000 0.227 74 S C 1.833 176.501 174.600 0.113 0.000 1.026 74 S CA 3.600 61.854 58.200 0.091 0.000 0.981 74 S CB -0.087 63.175 63.200 0.102 0.000 0.818 74 S HN -0.367 7.999 8.310 0.092 0.000 0.472 75 F N 3.161 123.181 119.950 0.115 0.000 2.146 75 F HA -0.336 4.230 4.527 0.066 0.000 0.298 75 F C 0.628 176.480 175.800 0.086 0.000 1.096 75 F CA 3.006 61.082 58.000 0.127 0.000 1.275 75 F CB 0.360 39.563 39.000 0.338 0.000 1.008 75 F HN -0.323 8.212 8.300 0.391 0.000 0.480 76 N N -0.610 118.170 118.700 0.134 0.000 2.166 76 N HA -0.456 4.281 4.740 -0.006 0.000 0.186 76 N C 1.926 177.376 175.510 -0.099 0.000 1.019 76 N CA 3.350 56.410 53.050 0.018 0.000 0.856 76 N CB 0.180 38.727 38.487 0.100 0.000 0.993 76 N HN -0.048 8.500 8.380 0.279 0.000 0.426 77 S N -0.029 115.630 115.700 -0.069 0.000 2.383 77 S HA -0.192 4.241 4.470 -0.062 0.000 0.227 77 S C 1.838 176.360 174.600 -0.131 0.000 1.026 77 S CA 2.958 61.114 58.200 -0.075 0.000 0.981 77 S CB -0.274 62.904 63.200 -0.038 0.000 0.818 77 S HN -0.431 7.863 8.310 -0.028 0.000 0.472 78 Q N -0.158 119.522 119.800 -0.201 0.000 2.119 78 Q HA -0.160 4.082 4.340 -0.164 0.000 0.201 78 Q C 0.508 176.319 176.000 -0.315 0.000 0.972 78 Q CA 2.028 57.683 55.803 -0.246 0.000 0.847 78 Q CB 0.855 29.422 28.738 -0.286 0.000 0.903 78 Q HN -0.388 7.762 8.270 -0.199 0.000 0.433 79 c N -1.300 117.020 118.600 -0.468 0.000 3.414 79 c HA 0.593 4.988 4.570 -0.291 0.000 0.208 79 c C -1.960 171.982 174.090 -0.246 0.000 1.422 79 c CA -2.505 53.565 56.329 -0.432 0.000 1.437 79 c CB -1.283 40.746 42.510 -0.801 0.000 1.850 79 c HN -0.286 7.503 8.230 -0.512 0.134 0.481 80 P HA 0.089 4.616 4.420 -0.063 -0.145 0.226 80 P C -0.711 176.572 177.300 -0.030 0.000 1.153 80 P CA 1.465 64.523 63.100 -0.070 0.000 0.777 80 P CB 0.259 31.926 31.700 -0.055 0.000 0.794 81 S N -4.596 111.085 115.700 -0.031 0.000 2.557 81 S HA 0.006 4.477 4.470 0.001 0.000 0.223 81 S C -0.041 174.572 174.600 0.022 0.000 0.969 81 S CA -0.376 57.821 58.200 -0.004 0.000 0.927 81 S CB 0.489 63.683 63.200 -0.010 0.000 0.806 81 S HN -0.585 7.649 8.310 -0.052 0.045 0.489 82 T N 5.493 120.077 114.554 0.050 0.000 2.780 82 T HA -0.112 4.421 4.350 0.096 -0.126 0.294 82 T C -0.551 174.244 174.700 0.159 0.000 0.949 82 T CA 1.567 63.746 62.100 0.131 0.000 1.074 82 T CB 0.817 69.842 68.868 0.262 0.000 0.910 82 T HN -0.655 7.535 8.240 0.023 0.065 0.501 83 K N 7.547 128.005 120.400 0.097 0.000 2.298 83 K HA 0.009 4.498 4.320 0.072 -0.125 0.280 83 K C -0.823 175.844 176.600 0.113 0.000 1.032 83 K CA 0.528 56.855 56.287 0.066 0.000 0.958 83 K CB 1.119 33.605 32.500 -0.022 0.000 0.978 83 K HN 0.031 8.320 8.250 0.065 0.000 0.472 84 I N 3.578 124.228 120.570 0.133 0.000 2.441 84 I HA 0.774 5.280 4.170 0.203 -0.214 0.295 84 I C -1.104 175.079 176.117 0.109 0.000 0.994 84 I CA -1.458 59.957 61.300 0.191 0.000 1.144 84 I CB 2.998 41.178 38.000 0.300 0.000 1.314 84 I HN 0.442 8.716 8.210 0.107 0.000 0.445 85 V N 5.817 125.794 119.914 0.104 0.000 2.495 85 V HA 0.651 5.036 4.120 0.072 -0.222 0.298 85 V C 0.428 176.617 176.094 0.159 0.000 1.031 85 V CA -1.477 60.872 62.300 0.083 0.000 0.871 85 V CB 1.257 33.093 31.823 0.022 0.000 0.988 85 V HN 0.465 8.714 8.190 0.099 0.000 0.432 86 L N 8.269 129.583 121.223 0.151 0.000 2.317 86 L HA 0.650 5.135 4.340 0.241 0.000 0.281 86 L C -1.135 175.852 176.870 0.194 0.000 1.024 86 L CA -0.744 54.212 54.840 0.194 0.000 0.810 86 L CB 1.800 43.969 42.059 0.183 0.000 1.240 86 L HN 0.234 nan 8.230 nan 0.000 0.427 87 V N 1.940 121.989 119.914 0.224 0.000 2.569 87 V HA 0.713 5.192 4.120 0.252 -0.208 0.301 87 V C -1.439 174.818 176.094 0.272 0.000 1.044 87 V CA -1.612 60.832 62.300 0.241 0.000 0.874 87 V CB 2.518 34.457 31.823 0.194 0.000 1.002 87 V HN 0.555 8.884 8.190 0.232 0.000 0.424 88 G N 5.402 114.394 108.800 0.320 0.000 2.666 88 G HA2 0.588 4.843 3.960 0.217 0.000 0.303 88 G HA3 0.588 4.757 3.960 0.151 -0.119 0.303 88 G C -3.424 171.616 174.900 0.234 0.000 1.412 88 G CA -1.120 44.119 45.100 0.231 0.000 0.979 88 G HN 0.602 9.126 8.290 0.390 0.000 0.507 89 Y N 7.207 127.593 120.300 0.144 0.000 2.342 89 Y HA 0.435 5.218 4.550 0.153 -0.141 0.338 89 Y C -0.462 175.505 175.900 0.112 0.000 0.965 89 Y CA -1.003 57.178 58.100 0.136 0.000 1.159 89 Y CB 2.560 41.096 38.460 0.127 0.000 1.157 89 Y HN 0.034 8.515 8.280 0.335 0.000 0.486 90 S N 6.117 121.805 115.700 -0.018 0.000 4.140 90 S HA -0.532 4.137 4.470 0.116 -0.130 0.618 90 S C 0.770 175.476 174.600 0.177 0.000 1.896 90 S CA 1.958 60.238 58.200 0.133 0.000 4.240 90 S CB -0.885 62.443 63.200 0.213 0.000 0.208 90 S HN 0.853 9.014 8.310 -0.248 0.000 0.487 91 Q N 4.826 124.790 119.800 0.274 0.000 2.181 91 Q HA -0.319 4.141 4.340 0.199 0.000 0.205 91 Q C 2.221 178.259 176.000 0.063 0.000 0.980 91 Q CA 2.792 58.721 55.803 0.210 0.000 0.862 91 Q CB -0.066 28.829 28.738 0.262 0.000 0.905 91 Q HN 0.514 8.986 8.270 0.338 0.000 0.429 92 G N -3.162 105.718 108.800 0.133 0.000 2.422 92 G HA2 -0.234 3.618 3.960 -0.181 0.000 0.218 92 G HA3 -0.234 3.979 3.960 0.113 -0.185 0.218 92 G C 0.736 175.560 174.900 -0.126 0.000 1.140 92 G CA 1.385 46.482 45.100 -0.005 0.000 0.775 92 G HN -0.138 8.268 8.290 0.227 0.021 0.545 93 G N 1.408 110.151 108.800 -0.096 0.000 2.402 93 G HA2 -0.327 3.431 3.960 -0.338 0.000 0.216 93 G HA3 -0.327 3.507 3.960 -0.211 0.000 0.216 93 G C 0.590 175.146 174.900 -0.574 0.000 1.162 93 G CA 1.406 46.318 45.100 -0.314 0.000 0.777 93 G HN -0.663 7.505 8.290 -0.006 0.118 0.539 94 E N 2.919 122.923 120.200 -0.327 0.000 2.058 94 E HA -0.332 3.945 4.350 -0.347 -0.135 0.194 94 E C 2.301 178.674 176.600 -0.379 0.000 0.997 94 E CA 2.872 59.082 56.400 -0.316 0.000 0.801 94 E CB 0.057 29.665 29.700 -0.153 0.000 0.746 94 E HN -0.541 7.701 8.360 -0.197 0.000 0.450 95 I N -4.996 115.343 120.570 -0.386 0.000 2.394 95 I HA -0.371 3.559 4.170 -0.400 0.000 0.251 95 I C 1.681 177.560 176.117 -0.396 0.000 1.136 95 I CA 3.486 64.533 61.300 -0.421 0.000 1.425 95 I CB -0.188 37.486 38.000 -0.543 0.000 1.079 95 I HN -0.550 7.443 8.210 -0.362 0.000 0.425 96 M N -0.382 118.968 119.600 -0.418 0.000 2.200 96 M HA -0.401 3.941 4.480 -0.230 0.000 0.265 96 M C 1.638 177.727 176.300 -0.351 0.000 1.066 96 M CA 3.994 59.102 55.300 -0.320 0.000 1.127 96 M CB -0.237 32.263 32.600 -0.167 0.000 1.379 96 M HN -0.830 7.191 8.290 -0.447 0.000 0.420 97 D N -0.836 119.139 120.400 -0.708 0.000 2.092 97 D HA -0.262 4.226 4.640 -0.253 0.000 0.193 97 D C 2.136 178.330 176.300 -0.176 0.000 0.994 97 D CA 2.851 56.567 54.000 -0.472 0.000 0.828 97 D CB 0.448 40.884 40.800 -0.605 0.000 0.963 97 D HN -0.447 7.383 8.370 -0.901 0.000 0.450 98 V N -0.607 119.167 119.914 -0.234 0.000 2.295 98 V HA -0.358 3.708 4.120 -0.091 0.000 0.246 98 V C 2.615 178.639 176.094 -0.117 0.000 1.049 98 V CA 3.724 65.925 62.300 -0.165 0.000 1.024 98 V CB -0.796 30.863 31.823 -0.273 0.000 0.648 98 V HN -0.360 7.645 8.190 -0.307 0.000 0.447 99 A N -0.234 122.487 122.820 -0.165 0.000 1.902 99 A HA -0.348 3.912 4.320 -0.100 0.000 0.217 99 A C 2.407 179.964 177.584 -0.046 0.000 1.181 99 A CA 2.931 54.901 52.037 -0.112 0.000 0.623 99 A CB -0.693 18.219 19.000 -0.147 0.000 0.818 99 A HN -0.240 7.778 8.150 -0.219 0.000 0.443 100 L N -1.429 119.782 121.223 -0.019 0.000 2.127 100 L HA -0.089 4.252 4.340 0.001 0.000 0.203 100 L C 0.569 177.457 176.870 0.030 0.000 1.080 100 L CA 1.364 56.215 54.840 0.019 0.000 0.768 100 L CB -0.118 41.987 42.059 0.076 0.000 0.924 100 L HN -0.281 nan 8.230 nan 0.000 0.444 101 c N -4.342 114.296 118.600 0.064 0.000 2.780 101 c HA 0.163 4.768 4.570 0.059 0.000 0.267 101 c C 0.304 174.492 174.090 0.162 0.000 1.266 101 c CA -0.995 55.403 56.329 0.115 0.000 1.709 101 c CB -0.279 42.373 42.510 0.235 0.000 1.975 101 c HN -0.237 8.028 8.230 0.059 0.000 0.582 102 G N -0.167 108.706 108.800 0.121 0.000 2.569 102 G HA2 -0.414 3.793 3.960 0.115 0.000 0.259 102 G HA3 -0.414 3.624 3.960 0.129 0.000 0.259 102 G C -0.652 174.384 174.900 0.226 0.000 1.263 102 G CA 0.335 45.519 45.100 0.141 0.000 0.928 102 G HN -0.297 8.039 8.290 0.076 0.000 0.572 103 G N 0.729 109.672 108.800 0.239 0.000 2.199 103 G HA2 -0.397 3.742 3.960 0.298 0.000 0.254 103 G HA3 -0.397 3.810 3.960 0.413 0.000 0.254 103 G C -0.306 174.687 174.900 0.155 0.000 0.982 103 G CA 0.003 45.275 45.100 0.286 0.000 0.632 103 G HN 0.259 8.569 8.290 0.191 0.094 0.529 104 G N -0.051 108.849 108.800 0.168 0.000 2.752 104 G HA2 -0.413 3.891 3.960 0.406 0.000 0.234 104 G HA3 -0.413 3.662 3.960 0.192 0.000 0.234 104 G C -2.421 172.554 174.900 0.125 0.000 1.367 104 G CA -0.204 45.034 45.100 0.229 0.000 0.879 104 G HN -0.517 7.806 8.290 0.181 0.075 0.563 105 D N -1.006 119.499 120.400 0.175 0.000 2.517 105 D HA 0.609 5.258 4.640 0.015 0.000 0.263 105 D C -1.408 174.957 176.300 0.108 0.000 1.233 105 D CA -2.416 51.632 54.000 0.080 0.000 0.849 105 D CB 0.441 41.262 40.800 0.034 0.000 1.261 105 D HN -0.359 8.176 8.370 0.275 0.000 0.516 106 P HA -0.101 4.364 4.420 0.075 0.000 0.217 106 P C 1.648 178.995 177.300 0.078 0.000 1.150 106 P CA 1.861 65.003 63.100 0.069 0.000 0.832 106 P CB 0.510 32.237 31.700 0.045 0.000 0.787 107 N N -2.049 116.702 118.700 0.086 0.000 2.381 107 N HA -0.212 4.581 4.740 0.088 0.000 0.182 107 N C 1.149 176.739 175.510 0.134 0.000 1.025 107 N CA 2.011 55.125 53.050 0.107 0.000 0.888 107 N CB -0.112 38.456 38.487 0.135 0.000 0.965 107 N HN 0.225 8.650 8.380 0.075 0.000 0.438 108 Q N -3.124 116.767 119.800 0.151 0.000 2.280 108 Q HA 0.196 4.646 4.340 0.183 0.000 0.201 108 Q C 0.263 176.351 176.000 0.147 0.000 0.890 108 Q CA -1.265 54.642 55.803 0.172 0.000 0.947 108 Q CB -0.129 28.723 28.738 0.190 0.000 1.081 108 Q HN -0.496 7.714 8.270 0.141 0.144 0.502 109 G N -0.975 107.896 108.800 0.119 0.000 2.153 109 G HA2 -0.443 3.554 3.960 0.062 0.000 0.252 109 G HA3 -0.443 3.563 3.960 0.078 0.000 0.252 109 G C -1.031 173.926 174.900 0.094 0.000 0.994 109 G CA 0.627 45.779 45.100 0.087 0.000 0.698 109 G HN -0.298 7.878 8.290 0.110 0.180 0.521 110 Y N 2.277 122.589 120.300 0.020 0.000 2.595 110 Y HA 0.085 4.639 4.550 0.007 0.000 0.347 110 Y C -0.590 175.315 175.900 0.008 0.000 1.025 110 Y CA -1.767 56.337 58.100 0.008 0.000 1.295 110 Y CB -0.023 38.435 38.460 -0.003 0.000 1.147 110 Y HN -0.716 7.656 8.280 0.230 0.047 0.515 111 T N 6.022 120.404 114.554 -0.287 0.000 3.035 111 T HA -0.113 4.205 4.350 -0.053 0.000 0.259 111 T C -0.627 173.980 174.700 -0.155 0.000 1.078 111 T CA 0.536 62.547 62.100 -0.148 0.000 1.132 111 T CB 0.270 69.066 68.868 -0.121 0.000 0.900 111 T HN -0.149 7.840 8.240 -0.418 0.000 0.480 112 N N 1.604 120.113 118.700 -0.319 0.000 2.452 112 N HA -0.079 4.600 4.740 -0.102 0.000 0.266 112 N C 0.270 175.793 175.510 0.023 0.000 1.209 112 N CA 0.221 53.178 53.050 -0.155 0.000 0.929 112 N CB 0.368 38.725 38.487 -0.216 0.000 1.063 112 N HN -0.484 7.534 8.380 -0.604 0.000 0.472 113 T N 0.028 114.611 114.554 0.048 0.000 3.107 113 T HA -0.018 4.518 4.350 0.135 -0.105 0.249 113 T C 0.001 174.760 174.700 0.099 0.000 1.096 113 T CA -0.563 61.596 62.100 0.098 0.000 1.012 113 T CB 0.006 68.924 68.868 0.084 0.000 0.977 113 T HN 0.256 8.509 8.240 0.021 0.000 0.527 114 A N 2.700 125.568 122.820 0.080 0.000 2.407 114 A HA 0.047 4.399 4.320 0.054 0.000 0.248 114 A C -0.212 177.421 177.584 0.082 0.000 1.082 114 A CA -0.505 51.572 52.037 0.066 0.000 0.785 114 A CB 0.882 19.909 19.000 0.045 0.000 1.020 114 A HN -0.392 8.043 8.150 0.068 -0.244 0.489 115 V N 1.046 120.994 119.914 0.056 0.000 2.694 115 V HA -0.309 3.840 4.120 0.049 0.000 0.306 115 V C 0.528 176.645 176.094 0.038 0.000 1.054 115 V CA 1.479 63.804 62.300 0.043 0.000 1.161 115 V CB -0.529 31.307 31.823 0.023 0.000 0.916 115 V HN 0.295 8.512 8.190 0.046 0.000 0.490 116 Q N 4.858 124.675 119.800 0.028 0.000 2.391 116 Q HA 0.030 4.394 4.340 0.041 0.000 0.211 116 Q C 1.151 177.150 176.000 -0.002 0.000 0.908 116 Q CA 0.121 55.938 55.803 0.024 0.000 0.920 116 Q CB 0.581 29.334 28.738 0.025 0.000 1.056 116 Q HN -0.033 8.247 8.270 0.017 0.000 0.523 117 L N 0.832 122.045 121.223 -0.017 0.000 2.461 117 L HA -0.080 4.240 4.340 -0.032 0.000 0.272 117 L C 0.653 177.518 176.870 -0.008 0.000 1.197 117 L CA -0.500 54.326 54.840 -0.024 0.000 0.836 117 L CB 0.402 42.441 42.059 -0.032 0.000 1.105 117 L HN -0.513 nan 8.230 nan 0.000 0.477 118 S N 2.563 118.260 115.700 -0.005 0.000 2.589 118 S HA -0.060 4.411 4.470 0.002 0.000 0.265 118 S C 1.040 175.640 174.600 -0.000 0.000 1.342 118 S CA -0.550 57.650 58.200 0.000 0.000 1.005 118 S CB 1.447 64.649 63.200 0.002 0.000 0.909 118 S HN 0.225 8.885 8.310 -0.008 -0.355 0.555 119 S N 2.411 118.111 115.700 -0.000 0.000 2.370 119 S HA -0.316 4.152 4.470 -0.002 0.000 0.226 119 S C 2.026 176.627 174.600 0.001 0.000 1.033 119 S CA 3.931 62.130 58.200 -0.001 0.000 1.011 119 S CB -0.505 62.694 63.200 -0.002 0.000 0.852 119 S HN 0.591 8.901 8.310 0.000 0.000 0.457 120 S N 1.778 117.480 115.700 0.002 0.000 2.368 120 S HA -0.166 4.306 4.470 0.003 0.000 0.224 120 S C 1.534 176.143 174.600 0.015 0.000 1.029 120 S CA 2.690 60.894 58.200 0.005 0.000 0.988 120 S CB -0.790 62.411 63.200 0.002 0.000 0.838 120 S HN -0.108 8.191 8.310 0.002 0.012 0.462 121 A N 2.502 125.333 122.820 0.017 0.000 1.898 121 A HA -0.252 4.098 4.320 0.051 0.000 0.216 121 A C 1.905 179.501 177.584 0.020 0.000 1.181 121 A CA 2.816 54.870 52.037 0.029 0.000 0.620 121 A CB -0.522 18.487 19.000 0.015 0.000 0.819 121 A HN -0.423 7.734 8.150 0.011 0.000 0.442 122 V N -0.591 119.326 119.914 0.005 0.000 2.332 122 V HA -0.615 3.504 4.120 -0.002 0.000 0.248 122 V C 1.596 177.692 176.094 0.004 0.000 1.055 122 V CA 4.314 66.615 62.300 -0.000 0.000 1.038 122 V CB -0.968 30.851 31.823 -0.006 0.000 0.651 122 V HN 0.045 8.236 8.190 0.002 0.000 0.450 123 N N -1.547 117.156 118.700 0.005 0.000 2.166 123 N HA -0.342 4.396 4.740 -0.002 0.000 0.186 123 N C 1.706 177.223 175.510 0.012 0.000 1.019 123 N CA 3.530 56.583 53.050 0.004 0.000 0.856 123 N CB 0.264 38.752 38.487 0.002 0.000 0.993 123 N HN -0.564 7.813 8.380 0.005 0.007 0.426 124 M N -2.156 117.461 119.600 0.030 0.000 2.556 124 M HA 0.073 4.573 4.480 0.034 0.000 0.245 124 M C -0.142 176.195 176.300 0.062 0.000 1.128 124 M CA -0.794 54.536 55.300 0.049 0.000 1.069 124 M CB -0.243 32.404 32.600 0.078 0.000 1.469 124 M HN -0.877 7.324 8.290 0.032 0.109 0.494 125 V N 2.396 122.340 119.914 0.050 0.000 2.425 125 V HA -0.326 3.999 4.120 0.069 -0.164 0.276 125 V C -0.045 176.057 176.094 0.013 0.000 1.017 125 V CA 1.706 64.032 62.300 0.043 0.000 1.062 125 V CB -1.536 30.303 31.823 0.027 0.000 0.997 125 V HN -0.163 8.052 8.190 0.041 0.000 0.476 126 K N 6.602 127.002 120.400 0.001 0.000 2.334 126 K HA 0.078 4.373 4.320 -0.041 0.000 0.195 126 K C -0.911 175.649 176.600 -0.067 0.000 1.045 126 K CA -0.649 55.612 56.287 -0.043 0.000 1.004 126 K CB 1.016 33.476 32.500 -0.068 0.000 0.837 126 K HN 0.458 8.718 8.250 0.016 0.000 0.510 127 A N -3.277 119.531 122.820 -0.021 0.000 2.547 127 A HA 0.633 5.226 4.320 0.094 -0.217 0.297 127 A C -2.776 174.850 177.584 0.069 0.000 1.056 127 A CA -0.696 51.365 52.037 0.040 0.000 0.688 127 A CB 3.332 22.320 19.000 -0.019 0.000 1.282 127 A HN -0.867 7.282 8.150 -0.000 0.000 0.400 128 A N 1.992 124.843 122.820 0.052 0.000 2.381 128 A HA 0.941 5.466 4.320 0.001 -0.204 0.299 128 A C -2.507 174.908 177.584 -0.280 0.000 1.049 128 A CA -1.500 50.472 52.037 -0.107 0.000 0.715 128 A CB 3.363 22.228 19.000 -0.225 0.000 1.222 128 A HN 0.671 8.898 8.150 0.128 0.000 0.428 129 I N 2.750 123.243 120.570 -0.129 0.000 2.382 129 I HA 0.804 5.091 4.170 -0.150 -0.208 0.286 129 I C -1.473 174.709 176.117 0.109 0.000 1.002 129 I CA -2.967 58.306 61.300 -0.045 0.000 1.135 129 I CB 1.033 39.130 38.000 0.162 0.000 1.288 129 I HN 0.555 8.769 8.210 0.006 0.000 0.448 130 F N 6.380 126.370 119.950 0.067 0.000 2.469 130 F HA 0.715 5.454 4.527 0.028 -0.195 0.332 130 F C -0.548 175.259 175.800 0.012 0.000 1.103 130 F CA -2.526 55.490 58.000 0.026 0.000 0.979 130 F CB 3.762 42.762 39.000 0.001 0.000 1.137 130 F HN 0.481 8.670 8.300 -0.185 0.000 0.463 131 M N 0.342 119.983 119.600 0.069 0.000 2.263 131 M HA 0.346 4.830 4.480 -0.203 -0.125 0.295 131 M C -0.037 176.010 176.300 -0.422 0.000 1.028 131 M CA -0.590 54.564 55.300 -0.242 0.000 0.921 131 M CB 3.768 36.180 32.600 -0.314 0.000 1.601 131 M HN 0.296 8.624 8.290 0.063 0.000 0.440 132 G N 2.313 110.878 108.800 -0.392 0.000 2.179 132 G HA2 -0.510 3.537 3.960 0.145 0.000 0.257 132 G HA3 -0.510 3.444 3.960 -0.011 0.000 0.257 132 G C -0.986 173.981 174.900 0.111 0.000 1.010 132 G CA 0.365 45.459 45.100 -0.010 0.000 0.736 132 G HN 0.626 8.549 8.290 -0.611 0.000 0.513 133 D N 1.143 121.563 120.400 0.033 0.000 2.401 133 D HA 0.166 4.803 4.640 -0.005 0.000 0.254 133 D C -0.095 176.215 176.300 0.016 0.000 1.192 133 D CA -2.681 51.334 54.000 0.026 0.000 0.885 133 D CB 0.438 41.263 40.800 0.041 0.000 1.147 133 D HN -0.257 8.085 8.370 0.008 0.033 0.478 134 P HA -0.015 4.399 4.420 -0.281 -0.163 0.228 134 P C -0.020 177.108 177.300 -0.288 0.000 1.151 134 P CA 1.452 64.331 63.100 -0.368 0.000 0.770 134 P CB 0.329 31.419 31.700 -1.017 0.000 0.786 135 M N -3.927 115.573 119.600 -0.167 0.000 2.618 135 M HA -0.033 4.430 4.480 -0.166 -0.083 0.240 135 M C -0.021 176.248 176.300 -0.052 0.000 1.123 135 M CA 0.714 55.930 55.300 -0.140 0.000 1.060 135 M CB -0.020 32.471 32.600 -0.181 0.000 1.535 135 M HN -0.410 8.048 8.290 -0.150 -0.257 0.507 136 F N 3.639 123.519 119.950 -0.118 0.000 2.629 136 F HA -0.244 4.372 4.527 -0.072 -0.133 0.377 136 F C -1.758 173.985 175.800 -0.095 0.000 1.101 136 F CA 1.907 59.854 58.000 -0.088 0.000 1.301 136 F CB 1.185 40.141 39.000 -0.073 0.000 1.062 136 F HN -0.295 7.926 8.300 0.155 0.173 0.583 137 R N 7.735 127.983 120.500 -0.419 0.000 2.510 137 R HA 0.330 4.647 4.340 -0.038 0.000 0.294 137 R C -1.155 174.890 176.300 -0.424 0.000 1.056 137 R CA -1.857 54.102 56.100 -0.235 0.000 0.918 137 R CB 2.090 32.283 30.300 -0.178 0.000 1.187 137 R HN -0.198 7.860 8.270 -0.806 -0.272 0.437 138 A N 6.405 129.127 122.820 -0.164 0.000 2.561 138 A HA -0.130 4.133 4.320 -0.261 -0.100 0.234 138 A C -0.682 176.781 177.584 -0.201 0.000 1.055 138 A CA 1.081 53.030 52.037 -0.147 0.000 0.756 138 A CB 0.323 19.361 19.000 0.064 0.000 0.986 138 A HN 0.464 8.631 8.150 0.028 0.000 0.505 139 G N 2.015 110.674 108.800 -0.235 0.000 2.192 139 G HA2 -0.162 3.710 3.960 -0.146 0.000 0.193 139 G HA3 -0.162 3.710 3.960 -0.146 0.000 0.193 139 G C -0.102 174.647 174.900 -0.251 0.000 0.999 139 G CA -0.422 44.565 45.100 -0.188 0.000 0.659 139 G HN 0.164 8.295 8.290 -0.265 0.000 0.503 140 L N 1.497 122.469 121.223 -0.418 0.000 2.375 140 L HA 0.343 4.454 4.340 -0.381 0.000 0.271 140 L C 1.727 178.280 176.870 -0.528 0.000 1.107 140 L CA -1.354 53.154 54.840 -0.554 0.000 0.806 140 L CB 0.827 42.307 42.059 -0.964 0.000 1.146 140 L HN -0.473 nan 8.230 nan 0.000 0.447 141 S N 2.804 118.288 115.700 -0.359 0.000 2.447 141 S HA -0.267 4.102 4.470 -0.168 0.000 0.233 141 S C 0.233 174.737 174.600 -0.160 0.000 1.006 141 S CA 1.949 60.042 58.200 -0.179 0.000 0.957 141 S CB 0.202 63.379 63.200 -0.038 0.000 0.773 141 S HN 0.496 8.623 8.310 -0.306 0.000 0.507 142 Y N -4.902 115.284 120.300 -0.191 0.000 2.470 142 Y HA 0.377 4.755 4.550 -0.286 0.000 0.284 142 Y C -1.124 174.562 175.900 -0.357 0.000 1.188 142 Y CA -2.648 55.289 58.100 -0.271 0.000 1.269 142 Y CB -1.264 37.052 38.460 -0.241 0.000 1.094 142 Y HN -0.499 7.369 8.280 -0.606 0.048 0.518 143 E N -0.066 119.893 120.200 -0.402 0.000 2.214 143 E HA 0.745 5.106 4.350 -0.310 -0.197 0.274 143 E C -0.401 176.042 176.600 -0.261 0.000 0.977 143 E CA -1.087 55.104 56.400 -0.348 0.000 0.827 143 E CB 2.782 32.153 29.700 -0.548 0.000 1.130 143 E HN -0.836 7.174 8.360 -0.448 0.081 0.394 144 V N 1.798 121.541 119.914 -0.284 0.000 2.789 144 V HA 0.365 4.389 4.120 -0.159 0.000 0.311 144 V C -1.308 174.676 176.094 -0.184 0.000 1.073 144 V CA -0.971 61.164 62.300 -0.275 0.000 0.921 144 V CB 3.495 35.030 31.823 -0.480 0.000 1.009 144 V HN 0.630 8.641 8.190 -0.298 0.000 0.426 145 G N 4.356 113.130 108.800 -0.043 0.000 2.353 145 G HA2 -0.087 3.979 3.960 0.177 0.000 0.424 145 G HA3 -0.087 4.035 3.960 -0.035 -0.184 0.424 145 G C -1.210 173.746 174.900 0.092 0.000 1.320 145 G CA -0.132 44.996 45.100 0.046 0.000 0.995 145 G HN -0.025 8.262 8.290 -0.005 0.000 0.580 146 T N -4.510 110.114 114.554 0.117 0.000 3.129 146 T HA -0.046 4.358 4.350 0.089 0.000 0.251 146 T C 0.945 175.680 174.700 0.058 0.000 1.117 146 T CA -0.326 61.828 62.100 0.090 0.000 1.034 146 T CB 0.774 69.701 68.868 0.098 0.000 0.968 146 T HN -0.227 8.383 8.240 0.160 -0.275 0.526 147 c N 3.562 122.170 118.600 0.013 0.000 2.624 147 c HA -0.181 4.399 4.570 0.016 0.000 0.397 147 c C -0.631 173.543 174.090 0.140 0.000 1.331 147 c CA 0.803 57.141 56.329 0.015 0.000 1.716 147 c CB -1.199 41.194 42.510 -0.195 0.000 2.452 147 c HN -0.536 7.614 8.230 -0.034 0.060 0.586 148 A N 6.936 129.814 122.820 0.097 0.000 2.423 148 A HA 0.073 4.452 4.320 0.099 0.000 0.246 148 A C -1.093 176.539 177.584 0.080 0.000 1.278 148 A CA -0.149 51.940 52.037 0.086 0.000 0.903 148 A CB 0.211 19.241 19.000 0.051 0.000 0.997 148 A HN 0.425 8.616 8.150 0.069 0.000 0.510 149 A N -0.973 121.909 122.820 0.104 0.000 2.834 149 A HA 0.254 4.611 4.320 0.061 0.000 0.205 149 A C -2.212 175.449 177.584 0.129 0.000 1.761 149 A CA -0.332 51.755 52.037 0.083 0.000 1.709 149 A CB 1.552 20.586 19.000 0.056 0.000 1.488 149 A HN -0.743 7.409 8.150 0.124 0.072 0.457 150 G N -3.982 104.898 108.800 0.134 0.000 2.356 150 G HA2 0.197 4.418 3.960 0.315 0.000 0.294 150 G HA3 0.197 4.409 3.960 0.118 -0.181 0.294 150 G C -1.235 173.734 174.900 0.114 0.000 1.423 150 G CA -0.069 45.135 45.100 0.172 0.000 0.806 150 G HN -0.297 8.054 8.290 0.101 0.000 0.527 151 G N -2.764 106.094 108.800 0.096 0.000 2.642 151 G HA2 0.603 4.824 3.960 0.079 0.000 0.291 151 G HA3 0.603 4.809 3.960 -0.012 -0.253 0.291 151 G C 0.439 175.364 174.900 0.042 0.000 1.345 151 G CA -1.656 43.470 45.100 0.044 0.000 1.043 151 G HN -0.069 8.283 8.290 0.104 0.000 0.528 152 F N -3.561 116.427 119.950 0.063 0.000 2.502 152 F HA -0.009 4.536 4.527 0.031 0.000 0.298 152 F C -0.523 175.290 175.800 0.023 0.000 1.111 152 F CA 0.517 58.539 58.000 0.036 0.000 1.445 152 F CB 0.009 39.029 39.000 0.033 0.000 1.081 152 F HN -0.121 8.140 8.300 -0.066 0.000 0.558 153 D N -0.559 119.706 120.400 -0.226 0.000 2.593 153 D HA 0.343 4.995 4.640 0.021 0.000 0.241 153 D C -0.268 175.964 176.300 -0.114 0.000 1.257 153 D CA -1.032 52.901 54.000 -0.111 0.000 0.828 153 D CB 0.097 40.806 40.800 -0.152 0.000 1.049 153 D HN -0.485 7.550 8.370 -0.505 0.032 0.490 154 Q N -1.014 118.741 119.800 -0.075 0.000 2.333 154 Q HA -0.311 4.098 4.340 -0.092 -0.125 0.299 154 Q C -0.223 175.703 176.000 -0.124 0.000 1.067 154 Q CA 0.670 56.426 55.803 -0.079 0.000 0.943 154 Q CB -0.019 28.705 28.738 -0.023 0.000 1.233 154 Q HN -0.641 7.542 8.270 -0.038 0.064 0.401 155 R N 2.319 122.698 120.500 -0.203 0.000 2.756 155 R HA 0.041 4.166 4.340 -0.359 0.000 0.264 155 R C -0.928 175.291 176.300 -0.135 0.000 1.026 155 R CA -1.658 54.264 56.100 -0.297 0.000 1.121 155 R CB -1.548 28.468 30.300 -0.473 0.000 0.999 155 R HN -0.027 8.120 8.270 -0.205 0.000 0.449 156 P HA 0.042 4.459 4.420 -0.006 0.000 0.274 156 P C -0.703 176.621 177.300 0.041 0.000 1.237 156 P CA -0.411 62.692 63.100 0.006 0.000 0.793 156 P CB 0.767 32.493 31.700 0.044 0.000 0.977 157 A N 0.496 123.332 122.820 0.026 0.000 2.567 157 A HA -0.241 4.088 4.320 0.016 0.000 0.240 157 A C 1.059 178.675 177.584 0.053 0.000 1.053 157 A CA 1.176 53.229 52.037 0.027 0.000 0.755 157 A CB -0.277 18.730 19.000 0.012 0.000 0.978 157 A HN 0.186 8.346 8.150 0.016 0.000 0.507 158 G N 3.156 111.985 108.800 0.050 0.000 2.176 158 G HA2 -0.316 3.654 3.960 0.017 0.000 0.253 158 G HA3 -0.316 3.666 3.960 0.038 0.000 0.253 158 G C -0.854 174.092 174.900 0.075 0.000 0.979 158 G CA -0.360 44.767 45.100 0.044 0.000 0.641 158 G HN 0.259 8.569 8.290 0.034 0.000 0.530 159 F N 2.815 122.750 119.950 -0.024 0.000 2.553 159 F HA -0.117 4.413 4.527 0.003 0.000 0.356 159 F C -1.746 174.057 175.800 0.005 0.000 1.142 159 F CA 0.755 58.752 58.000 -0.006 0.000 1.322 159 F CB 1.005 40.001 39.000 -0.006 0.000 1.126 159 F HN -0.699 7.678 8.300 0.244 0.069 0.599 160 S N 4.193 119.402 115.700 -0.818 0.000 2.549 160 S HA 0.015 4.339 4.470 -0.243 0.000 0.280 160 S C -1.940 172.162 174.600 -0.831 0.000 1.109 160 S CA -1.329 56.546 58.200 -0.542 0.000 0.905 160 S CB 2.128 65.169 63.200 -0.265 0.000 1.081 160 S HN -0.289 7.302 8.310 -1.198 0.000 0.477 161 c N 4.480 122.928 118.600 -0.253 0.000 2.303 161 c HA 0.460 4.882 4.570 -0.246 0.000 0.326 161 c C -0.346 173.662 174.090 -0.136 0.000 1.285 161 c CA -2.412 53.816 56.329 -0.168 0.000 1.675 161 c CB 0.401 42.858 42.510 -0.089 0.000 2.289 161 c HN 0.336 8.565 8.230 -0.002 0.000 0.512 162 P HA -0.093 4.276 4.420 -0.085 0.000 0.219 162 P C -0.290 176.966 177.300 -0.074 0.000 1.146 162 P CA 1.479 64.527 63.100 -0.086 0.000 0.808 162 P CB 0.403 32.064 31.700 -0.065 0.000 0.779 163 S N -2.488 113.156 115.700 -0.095 0.000 2.573 163 S HA 0.175 4.603 4.470 -0.069 0.000 0.244 163 S C 0.210 174.710 174.600 -0.165 0.000 0.984 163 S CA -0.893 57.247 58.200 -0.100 0.000 1.001 163 S CB -0.287 62.862 63.200 -0.084 0.000 0.788 163 S HN -0.668 7.547 8.310 -0.102 0.034 0.456 164 A N 2.568 125.285 122.820 -0.173 0.000 1.940 164 A HA -0.398 3.609 4.320 -0.521 0.000 0.221 164 A C 1.083 178.625 177.584 -0.070 0.000 1.190 164 A CA 3.393 55.322 52.037 -0.180 0.000 0.647 164 A CB -0.424 18.631 19.000 0.092 0.000 0.821 164 A HN -0.418 7.573 8.150 -0.126 0.083 0.457 165 A N -4.589 118.228 122.820 -0.006 0.000 2.121 165 A HA -0.275 4.097 4.320 0.087 0.000 0.218 165 A C 0.809 178.473 177.584 0.133 0.000 1.154 165 A CA 1.875 53.949 52.037 0.061 0.000 0.679 165 A CB -0.559 18.465 19.000 0.040 0.000 0.795 165 A HN 0.313 8.429 8.150 -0.019 0.022 0.458 166 K N -4.215 116.223 120.400 0.063 0.000 2.404 166 K HA 0.071 4.485 4.320 0.156 0.000 0.194 166 K C -1.098 175.610 176.600 0.181 0.000 1.023 166 K CA 0.126 56.482 56.287 0.116 0.000 1.094 166 K CB 0.296 32.797 32.500 0.002 0.000 0.841 166 K HN -0.502 7.574 8.250 -0.016 0.164 0.523 167 I N -0.945 119.606 120.570 -0.032 0.000 2.530 167 I HA 0.639 4.827 4.170 -0.331 -0.216 0.297 167 I C -1.729 174.033 176.117 -0.591 0.000 1.011 167 I CA -1.454 59.634 61.300 -0.353 0.000 1.107 167 I CB 3.459 41.092 38.000 -0.613 0.000 1.285 167 I HN -0.584 7.536 8.210 -0.036 0.068 0.436 168 K N 3.462 123.415 120.400 -0.744 0.000 2.397 168 K HA 0.689 4.768 4.320 -0.743 -0.204 0.253 168 K C -1.589 174.603 176.600 -0.680 0.000 0.932 168 K CA -2.414 53.376 56.287 -0.828 0.000 0.795 168 K CB 3.252 35.154 32.500 -0.996 0.000 1.159 168 K HN 0.382 8.265 8.250 -0.611 0.000 0.424 169 S N 3.704 119.045 115.700 -0.598 0.000 2.605 169 S HA 0.685 5.290 4.470 -0.148 -0.224 0.308 169 S C -1.726 172.655 174.600 -0.365 0.000 1.113 169 S CA -1.656 56.391 58.200 -0.255 0.000 1.049 169 S CB 1.721 65.016 63.200 0.158 0.000 1.001 169 S HN 0.367 8.323 8.310 -0.590 0.000 0.480 170 Y N 6.001 126.180 120.300 -0.202 0.000 2.360 170 Y HA 0.903 5.427 4.550 -0.482 -0.263 0.337 170 Y C -1.407 174.044 175.900 -0.749 0.000 1.039 170 Y CA -1.978 55.808 58.100 -0.524 0.000 1.109 170 Y CB 3.100 41.117 38.460 -0.738 0.000 1.201 170 Y HN 0.178 8.426 8.280 -0.053 0.000 0.458 171 c N 2.791 120.985 118.600 -0.677 0.000 3.046 171 c HA 0.178 4.315 4.570 -0.722 0.000 0.388 171 c C -2.422 171.445 174.090 -0.371 0.000 1.041 171 c CA -0.156 55.697 56.329 -0.794 0.000 1.241 171 c CB 2.623 44.166 42.510 -1.611 0.000 1.638 171 c HN 0.492 8.416 8.230 -0.510 0.000 0.539 172 D N 6.031 126.462 120.400 0.052 0.000 2.272 172 D HA 0.484 5.315 4.640 0.077 -0.145 0.247 172 D C 0.688 177.013 176.300 0.041 0.000 0.990 172 D CA -0.988 53.087 54.000 0.125 0.000 0.931 172 D CB 2.868 43.836 40.800 0.280 0.000 1.195 172 D HN -0.171 8.355 8.370 0.259 0.000 0.477 173 A N 1.569 124.411 122.820 0.038 0.000 1.908 173 A HA -0.194 4.129 4.320 0.005 0.000 0.218 173 A C 1.069 178.659 177.584 0.010 0.000 1.181 173 A CA 3.162 55.209 52.037 0.018 0.000 0.627 173 A CB 0.087 19.103 19.000 0.027 0.000 0.818 173 A HN 0.308 8.492 8.150 0.057 0.000 0.445 174 S N -4.683 111.028 115.700 0.019 0.000 2.561 174 S HA -0.224 4.236 4.470 -0.016 0.000 0.225 174 S C -0.181 174.406 174.600 -0.022 0.000 0.977 174 S CA 0.686 58.884 58.200 -0.004 0.000 0.926 174 S CB -0.231 62.967 63.200 -0.003 0.000 0.769 174 S HN -0.099 8.213 8.310 0.037 0.020 0.533 175 D N 3.742 124.149 120.400 0.011 0.000 2.383 175 D HA 0.286 4.921 4.640 -0.007 0.000 0.252 175 D C -0.514 175.713 176.300 -0.122 0.000 1.166 175 D CA -1.698 52.304 54.000 0.002 0.000 0.879 175 D CB 1.934 42.832 40.800 0.163 0.000 1.164 175 D HN -0.594 7.733 8.370 0.038 0.066 0.462 176 P HA 0.106 4.484 4.420 -0.302 -0.140 0.249 176 P C -1.038 175.920 177.300 -0.570 0.000 1.229 176 P CA 0.704 63.498 63.100 -0.509 0.000 0.788 176 P CB 0.443 31.686 31.700 -0.762 0.000 1.072 177 Y N -4.215 116.036 120.300 -0.081 0.000 2.652 177 Y HA 0.219 4.911 4.550 0.237 0.000 0.274 177 Y C 0.679 176.567 175.900 -0.019 0.000 1.148 177 Y CA 1.586 59.703 58.100 0.028 0.000 1.219 177 Y CB 1.515 39.882 38.460 -0.155 0.000 1.337 177 Y HN -0.010 8.426 8.280 -0.218 -0.286 0.490 178 c N -4.041 114.620 118.600 0.101 0.000 2.533 178 c HA 0.232 4.817 4.570 0.025 0.000 0.272 178 c C -0.578 173.512 174.090 0.001 0.000 1.371 178 c CA -1.086 55.269 56.329 0.044 0.000 1.758 178 c CB -1.206 41.318 42.510 0.024 0.000 1.972 178 c HN -0.271 8.299 8.230 0.097 -0.282 0.522 179 c N -0.309 118.284 118.600 -0.011 0.000 3.156 179 c HA 0.249 4.853 4.570 0.031 -0.015 0.376 179 c C -0.968 173.125 174.090 0.004 0.000 2.688 179 c CA -0.978 55.348 56.329 -0.005 0.000 1.735 179 c CB 2.755 45.240 42.510 -0.043 0.000 2.823 179 c HN -0.571 7.656 8.230 -0.005 0.000 0.483 180 N N -0.456 118.242 118.700 -0.003 0.000 2.416 180 N HA 0.092 4.819 4.740 -0.022 0.000 0.267 180 N C -0.267 175.219 175.510 -0.039 0.000 1.294 180 N CA -1.170 51.872 53.050 -0.014 0.000 0.891 180 N CB -0.827 37.666 38.487 0.010 0.000 1.238 180 N HN 0.298 8.679 8.380 0.002 0.000 0.508 181 G N 0.645 109.411 108.800 -0.057 0.000 2.494 181 G HA2 0.077 4.011 3.960 -0.043 0.000 0.270 181 G HA3 0.077 4.135 3.960 -0.051 -0.129 0.270 181 G C -0.195 174.644 174.900 -0.102 0.000 1.423 181 G CA -0.950 44.114 45.100 -0.060 0.000 1.055 181 G HN -0.387 7.870 8.290 -0.056 0.000 0.536 182 S N -1.745 113.902 115.700 -0.089 0.000 2.666 182 S HA 0.048 4.440 4.470 -0.129 0.000 0.239 182 S C -0.640 173.901 174.600 -0.099 0.000 1.031 182 S CA 0.775 58.916 58.200 -0.099 0.000 1.015 182 S CB 1.736 64.898 63.200 -0.063 0.000 0.981 182 S HN -0.106 8.164 8.310 -0.067 0.000 0.547 183 N N 2.682 121.331 118.700 -0.085 0.000 2.621 183 N HA 0.191 4.900 4.740 -0.051 0.000 0.237 183 N C -0.905 174.574 175.510 -0.052 0.000 0.997 183 N CA -0.751 52.265 53.050 -0.057 0.000 0.918 183 N CB 0.822 39.288 38.487 -0.035 0.000 1.122 183 N HN -0.264 8.066 8.380 -0.083 0.000 0.510 184 A N 5.277 128.068 122.820 -0.047 0.000 2.032 184 A HA -0.333 3.982 4.320 -0.008 0.000 0.221 184 A C 1.497 179.131 177.584 0.083 0.000 1.165 184 A CA 3.063 55.115 52.037 0.025 0.000 0.645 184 A CB -0.528 18.524 19.000 0.087 0.000 0.807 184 A HN 0.852 8.970 8.150 -0.054 0.000 0.453 185 A N -1.998 120.841 122.820 0.032 0.000 1.978 185 A HA -0.244 4.096 4.320 0.033 0.000 0.220 185 A C 2.535 180.106 177.584 -0.022 0.000 1.170 185 A CA 2.823 54.869 52.037 0.015 0.000 0.636 185 A CB -0.942 18.052 19.000 -0.009 0.000 0.810 185 A HN 0.255 8.380 8.150 0.013 0.032 0.448 186 T N 0.346 114.876 114.554 -0.040 0.000 2.759 186 T HA -0.409 3.835 4.350 -0.176 0.000 0.269 186 T C 1.647 176.175 174.700 -0.287 0.000 1.042 186 T CA 4.799 66.818 62.100 -0.136 0.000 1.140 186 T CB -0.163 68.673 68.868 -0.054 0.000 0.864 186 T HN -0.505 7.706 8.240 -0.021 0.017 0.455 187 H N 1.762 120.742 119.070 -0.149 0.000 2.489 187 H HA -0.137 4.576 4.556 -0.015 -0.167 0.293 187 H C 1.601 176.951 175.328 0.037 0.000 1.066 187 H CA 2.773 58.813 56.048 -0.013 0.000 1.305 187 H CB -0.199 29.702 29.762 0.232 0.000 1.386 187 H HN -0.433 7.819 8.280 0.144 0.114 0.551 188 Q N -5.014 114.791 119.800 0.009 0.000 2.392 188 Q HA 0.131 4.532 4.340 0.101 0.000 0.203 188 Q C 1.230 177.215 176.000 -0.025 0.000 0.917 188 Q CA -0.267 55.554 55.803 0.030 0.000 0.939 188 Q CB 0.104 28.855 28.738 0.020 0.000 1.063 188 Q HN -0.428 7.685 8.270 0.006 0.160 0.516 189 G N -2.525 106.171 108.800 -0.173 0.000 3.277 189 G HA2 0.286 4.202 3.960 -0.073 0.000 0.243 189 G HA3 0.286 4.139 3.960 -0.179 0.000 0.243 189 G C -0.128 174.729 174.900 -0.073 0.000 1.107 189 G CA -0.258 44.757 45.100 -0.142 0.000 0.771 189 G HN -0.574 7.387 8.290 -0.346 0.121 0.544 190 Y N 0.816 121.244 120.300 0.214 0.000 2.439 190 Y HA -0.139 4.469 4.550 0.097 0.000 0.292 190 Y C 1.907 177.895 175.900 0.148 0.000 1.130 190 Y CA 1.204 59.415 58.100 0.183 0.000 1.254 190 Y CB -0.232 38.348 38.460 0.200 0.000 1.000 190 Y HN -0.469 7.882 8.280 0.117 0.000 0.554 191 G N -1.428 107.566 108.800 0.323 0.000 2.459 191 G HA2 -0.469 3.609 3.960 0.196 0.000 0.217 191 G HA3 -0.469 3.571 3.960 0.133 0.000 0.217 191 G C 1.174 176.114 174.900 0.067 0.000 1.183 191 G CA 2.310 47.515 45.100 0.174 0.000 0.776 191 G HN 0.290 8.775 8.290 0.365 0.024 0.552 192 S N 0.885 116.599 115.700 0.024 0.000 2.387 192 S HA -0.214 4.246 4.470 -0.017 0.000 0.226 192 S C 1.886 176.447 174.600 -0.065 0.000 1.026 192 S CA 3.033 61.219 58.200 -0.022 0.000 0.972 192 S CB -0.732 62.445 63.200 -0.038 0.000 0.814 192 S HN -0.464 7.863 8.310 0.028 0.000 0.477 193 E N 0.689 120.825 120.200 -0.108 0.000 2.047 193 E HA -0.254 3.938 4.350 -0.264 0.000 0.191 193 E C 2.369 178.742 176.600 -0.379 0.000 0.987 193 E CA 2.595 58.815 56.400 -0.300 0.000 0.799 193 E CB 0.463 29.905 29.700 -0.430 0.000 0.752 193 E HN -0.610 7.714 8.360 -0.060 0.000 0.449 194 Y N -4.352 115.898 120.300 -0.083 0.000 2.500 194 Y HA 0.199 4.614 4.550 -0.226 0.000 0.246 194 Y C 1.080 176.802 175.900 -0.297 0.000 1.146 194 Y CA -1.029 56.888 58.100 -0.305 0.000 1.230 194 Y CB 1.171 39.174 38.460 -0.763 0.000 1.214 194 Y HN 0.038 8.302 8.280 -0.027 0.000 0.526 195 G N 0.273 109.067 108.800 -0.011 0.000 2.422 195 G HA2 -0.395 3.568 3.960 0.005 0.000 0.218 195 G HA3 -0.395 3.684 3.960 0.022 -0.106 0.218 195 G C 0.064 174.977 174.900 0.022 0.000 1.146 195 G CA 2.188 47.292 45.100 0.007 0.000 0.769 195 G HN -0.487 7.803 8.290 -0.001 0.000 0.547 196 S N -0.934 114.780 115.700 0.025 0.000 2.368 196 S HA -0.215 4.282 4.470 0.044 0.000 0.224 196 S C 1.841 176.489 174.600 0.080 0.000 1.029 196 S CA 2.551 60.778 58.200 0.045 0.000 0.988 196 S CB -0.301 62.920 63.200 0.035 0.000 0.838 196 S HN 0.134 8.453 8.310 0.014 0.000 0.462 197 Q N 1.776 121.634 119.800 0.096 0.000 2.061 197 Q HA -0.372 4.068 4.340 0.167 0.000 0.204 197 Q C 2.195 178.318 176.000 0.206 0.000 0.984 197 Q CA 3.217 59.117 55.803 0.161 0.000 0.846 197 Q CB -0.170 28.703 28.738 0.225 0.000 0.902 197 Q HN 0.012 8.331 8.270 0.082 0.000 0.421 198 A N 0.193 123.089 122.820 0.128 0.000 1.902 198 A HA -0.261 4.272 4.320 0.355 0.000 0.217 198 A C 2.157 179.883 177.584 0.237 0.000 1.181 198 A CA 2.722 54.893 52.037 0.223 0.000 0.623 198 A CB -0.678 18.389 19.000 0.111 0.000 0.818 198 A HN 0.016 8.175 8.150 0.015 0.000 0.443 199 L N 1.837 123.151 121.223 0.152 0.000 2.083 199 L HA -0.256 4.171 4.340 0.145 0.000 0.209 199 L C 1.650 178.608 176.870 0.146 0.000 1.083 199 L CA 1.127 56.049 54.840 0.136 0.000 0.752 199 L CB -0.413 41.697 42.059 0.085 0.000 0.899 199 L HN -0.035 nan 8.230 nan 0.000 0.433 200 A N -0.099 122.811 122.820 0.150 0.000 1.908 200 A HA -0.349 4.032 4.320 0.103 0.000 0.218 200 A C 1.623 179.313 177.584 0.176 0.000 1.181 200 A CA 2.746 54.868 52.037 0.141 0.000 0.627 200 A CB -0.570 18.511 19.000 0.136 0.000 0.818 200 A HN -0.063 8.174 8.150 0.145 0.000 0.445 201 F N 0.098 120.098 119.950 0.084 0.000 2.102 201 F HA -0.300 4.261 4.527 0.057 0.000 0.298 201 F C 1.966 177.801 175.800 0.058 0.000 1.105 201 F CA 2.782 60.823 58.000 0.068 0.000 1.239 201 F CB 0.433 39.479 39.000 0.076 0.000 0.991 201 F HN -0.378 8.148 8.300 0.376 0.000 0.474 202 V N -0.137 119.824 119.914 0.079 0.000 2.255 202 V HA -0.542 3.482 4.120 -0.159 0.000 0.247 202 V C 2.062 178.131 176.094 -0.043 0.000 1.051 202 V CA 3.945 66.226 62.300 -0.031 0.000 1.018 202 V CB -1.020 30.864 31.823 0.101 0.000 0.641 202 V HN -0.025 8.318 8.190 0.256 0.000 0.445 203 K N -1.829 118.616 120.400 0.075 0.000 2.103 203 K HA -0.270 4.207 4.320 0.262 0.000 0.207 203 K C 2.607 179.220 176.600 0.023 0.000 1.048 203 K CA 2.907 59.272 56.287 0.130 0.000 0.930 203 K CB -0.150 32.417 32.500 0.111 0.000 0.716 203 K HN -0.042 8.269 8.250 0.101 0.000 0.444 204 S N -0.873 114.794 115.700 -0.054 0.000 2.399 204 S HA -0.212 4.234 4.470 -0.041 0.000 0.231 204 S C 1.532 176.032 174.600 -0.167 0.000 1.022 204 S CA 3.122 61.266 58.200 -0.094 0.000 0.983 204 S CB -0.227 62.915 63.200 -0.096 0.000 0.803 204 S HN -0.236 8.046 8.310 -0.046 0.000 0.480 205 K N -0.055 120.170 120.400 -0.293 0.000 2.211 205 K HA 0.025 4.194 4.320 -0.251 0.000 0.201 205 K C 2.955 179.455 176.600 -0.168 0.000 1.052 205 K CA 0.826 56.939 56.287 -0.290 0.000 0.973 205 K CB -0.263 31.951 32.500 -0.475 0.000 0.766 205 K HN -0.499 7.419 8.250 -0.349 0.123 0.466 206 L N -1.037 120.105 121.223 -0.136 0.000 2.162 206 L HA -0.012 4.246 4.340 -0.137 0.000 0.205 206 L C 0.125 176.961 176.870 -0.056 0.000 1.086 206 L CA -0.240 54.523 54.840 -0.128 0.000 0.778 206 L CB 0.242 42.150 42.059 -0.252 0.000 0.928 206 L HN -0.301 nan 8.230 nan 0.000 0.446 207 G N 0.000 108.805 108.800 0.009 0.000 5.446 207 G HA2 0.000 nan 3.960 nan 0.000 0.244 207 G HA3 0.000 3.975 3.960 0.026 0.000 0.244 207 G CA 0.000 45.130 45.100 0.049 0.000 0.502 207 G HN 0.000 8.295 8.290 0.009 0.000 0.925