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 1ylk_1_D DATA FIRST_RESID 1 DATA SEQUENCE GTVTDDYLAN NVDYASGFKG PLPMPPSKHI AIVACMDARL DVYRMLGIKE DATA SEQUENCE GEAHVIRNAG CVVTDDVIRS LAISQRLLGT REIILLHHTD CGMLTFTDDD DATA SEQUENCE FKRAIQDETG IRPTWSPESY PDAVEDVRQS LRRIEVNPFV TKHTSLRGFV DATA SEQUENCE FDVATGKLNE VTP 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.873 174.900 -0.044 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 2 T N -1.447 113.073 114.554 -0.056 0.000 2.948 2 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 2 T C 1.433 176.057 174.700 -0.127 0.000 1.019 2 T CA -0.088 61.964 62.100 -0.081 0.000 1.013 2 T CB 1.553 70.377 68.868 -0.073 0.000 1.117 2 T HN 0.639 nan 8.240 nan 0.000 0.533 3 V N 1.070 120.871 119.914 -0.188 0.000 2.343 3 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 3 V C 2.970 178.811 176.094 -0.421 0.000 1.051 3 V CA 2.510 64.596 62.300 -0.357 0.000 1.036 3 V CB -1.536 30.024 31.823 -0.438 0.000 0.654 3 V HN 1.097 nan 8.190 nan 0.000 0.451 4 T N -0.164 114.242 114.554 -0.246 0.000 2.665 4 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 4 T C 1.659 176.331 174.700 -0.047 0.000 1.035 4 T CA 1.878 63.910 62.100 -0.112 0.000 1.151 4 T CB -0.466 68.369 68.868 -0.055 0.000 0.862 4 T HN 0.502 nan 8.240 nan 0.000 0.438 5 D N 1.162 121.528 120.400 -0.057 0.000 2.116 5 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 5 D C 1.966 178.262 176.300 -0.006 0.000 0.998 5 D CA 1.128 55.113 54.000 -0.026 0.000 0.836 5 D CB -0.458 40.323 40.800 -0.032 0.000 0.951 5 D HN 0.335 nan 8.370 nan 0.000 0.449 6 D N -0.630 119.747 120.400 -0.037 0.000 2.144 6 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 6 D C 1.988 178.379 176.300 0.152 0.000 0.978 6 D CA 0.651 54.660 54.000 0.016 0.000 0.833 6 D CB -0.263 40.515 40.800 -0.036 0.000 0.961 6 D HN 0.274 nan 8.370 nan 0.000 0.470 7 Y N 0.669 120.953 120.300 -0.026 0.000 2.263 7 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 7 Y C 2.373 178.251 175.900 -0.036 0.000 1.130 7 Y CA 0.087 58.164 58.100 -0.037 0.000 1.179 7 Y CB -0.765 37.666 38.460 -0.047 0.000 0.998 7 Y HN -0.017 nan 8.280 nan 0.000 0.532 8 L N -0.885 120.418 121.223 0.134 0.000 2.083 8 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 8 L C 2.640 179.538 176.870 0.048 0.000 1.083 8 L CA 1.110 55.987 54.840 0.061 0.000 0.752 8 L CB -0.766 41.315 42.059 0.036 0.000 0.899 8 L HN 0.111 nan 8.230 nan 0.000 0.433 9 A N 0.324 123.177 122.820 0.055 0.000 1.902 9 A HA -0.216 4.103 4.320 -0.000 0.000 0.217 9 A C 2.019 179.633 177.584 0.051 0.000 1.181 9 A CA 1.906 53.970 52.037 0.045 0.000 0.623 9 A CB -0.561 18.463 19.000 0.040 0.000 0.818 9 A HN 0.435 nan 8.150 nan 0.000 0.443 10 N N 0.435 119.175 118.700 0.066 0.000 2.223 10 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 10 N C 1.585 177.125 175.510 0.049 0.000 1.016 10 N CA 1.237 54.318 53.050 0.051 0.000 0.863 10 N CB -0.719 37.786 38.487 0.031 0.000 0.983 10 N HN 0.722 nan 8.380 nan 0.000 0.429 11 N N 1.079 119.801 118.700 0.037 0.000 2.244 11 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 11 N C 1.438 177.003 175.510 0.091 0.000 1.016 11 N CA 0.671 53.755 53.050 0.056 0.000 0.866 11 N CB 0.180 38.670 38.487 0.005 0.000 0.980 11 N HN -0.056 nan 8.380 nan 0.000 0.430 12 V N 1.854 121.800 119.914 0.055 0.000 2.287 12 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 12 V C 1.759 177.882 176.094 0.048 0.000 1.053 12 V CA 1.968 64.292 62.300 0.039 0.000 1.027 12 V CB -0.580 31.259 31.823 0.027 0.000 0.646 12 V HN 0.310 nan 8.190 nan 0.000 0.447 13 D N -1.391 119.046 120.400 0.061 0.000 2.144 13 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 13 D C 1.909 178.259 176.300 0.083 0.000 0.978 13 D CA 1.314 55.349 54.000 0.059 0.000 0.833 13 D CB -0.300 40.533 40.800 0.056 0.000 0.961 13 D HN 0.600 nan 8.370 nan 0.000 0.470 14 Y N 1.817 122.114 120.300 -0.005 0.000 2.145 14 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 14 Y C 2.272 178.197 175.900 0.042 0.000 1.145 14 Y CA 1.791 59.896 58.100 0.008 0.000 1.148 14 Y CB -0.340 38.103 38.460 -0.028 0.000 0.981 14 Y HN -0.054 nan 8.280 nan 0.000 0.507 15 A N -0.350 122.449 122.820 -0.036 0.000 1.969 15 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 15 A C 2.391 179.939 177.584 -0.059 0.000 1.169 15 A CA 1.814 53.779 52.037 -0.120 0.000 0.635 15 A CB -1.269 17.697 19.000 -0.056 0.000 0.810 15 A HN 0.605 nan 8.150 nan 0.000 0.445 16 S N -0.975 114.705 115.700 -0.033 0.000 2.447 16 S HA 0.098 4.568 4.470 -0.000 0.000 0.233 16 S C 1.542 176.127 174.600 -0.025 0.000 1.006 16 S CA 1.128 59.319 58.200 -0.016 0.000 0.957 16 S CB -0.435 62.762 63.200 -0.005 0.000 0.773 16 S HN 0.681 nan 8.310 nan 0.000 0.507 17 G N -0.117 108.647 108.800 -0.059 0.000 3.324 17 G HA2 0.325 4.285 3.960 -0.000 0.000 0.251 17 G HA3 0.325 4.285 3.960 -0.000 0.000 0.251 17 G C -0.137 174.698 174.900 -0.108 0.000 1.072 17 G CA -0.657 44.400 45.100 -0.072 0.000 0.787 17 G HN 0.446 nan 8.290 nan 0.000 0.537 18 F N 2.772 122.541 119.950 -0.303 0.000 2.529 18 F HA 0.389 4.916 4.527 -0.000 0.000 0.365 18 F C 0.454 176.147 175.800 -0.177 0.000 1.102 18 F CA -0.663 57.127 58.000 -0.350 0.000 1.271 18 F CB 0.787 39.550 39.000 -0.396 0.000 1.120 18 F HN -0.100 nan 8.300 nan 0.000 0.579 19 K N 5.605 125.473 120.400 -0.886 0.000 2.293 19 K HA 0.750 5.070 4.320 -0.000 0.000 0.267 19 K C -0.207 175.757 176.600 -1.059 0.000 1.010 19 K CA -0.755 55.113 56.287 -0.698 0.000 0.875 19 K CB 1.414 33.685 32.500 -0.381 0.000 1.106 19 K HN 0.849 nan 8.250 nan 0.000 0.450 20 G N 2.536 110.954 108.800 -0.636 0.000 2.441 20 G HA2 0.385 4.345 3.960 -0.000 0.000 0.294 20 G HA3 0.385 4.345 3.960 -0.000 0.000 0.294 20 G C -2.903 172.000 174.900 0.005 0.000 1.393 20 G CA -0.872 44.053 45.100 -0.291 0.000 0.796 20 G HN 0.471 nan 8.290 nan 0.000 0.494 21 P HA 0.595 nan 4.420 nan 0.000 0.282 21 P C -0.397 176.916 177.300 0.021 0.000 1.249 21 P CA -0.461 62.695 63.100 0.094 0.000 0.806 21 P CB 1.353 33.114 31.700 0.101 0.000 0.984 22 L N 2.406 123.646 121.223 0.029 0.000 2.416 22 L HA 0.433 4.773 4.340 -0.000 0.000 0.262 22 L C -1.734 175.148 176.870 0.020 0.000 1.093 22 L CA -2.079 52.764 54.840 0.006 0.000 0.801 22 L CB -0.048 42.013 42.059 0.002 0.000 1.191 22 L HN 0.310 nan 8.230 nan 0.000 0.459 23 P HA 0.081 nan 4.420 nan 0.000 0.269 23 P C 0.482 177.787 177.300 0.008 0.000 1.215 23 P CA -0.263 62.839 63.100 0.004 0.000 0.780 23 P CB 0.673 32.366 31.700 -0.011 0.000 0.898 24 M N 1.628 121.238 119.600 0.017 0.000 2.099 24 M HA 0.017 4.497 4.480 -0.000 0.000 0.262 24 M C -1.355 174.949 176.300 0.006 0.000 1.067 24 M CA 0.913 56.232 55.300 0.032 0.000 1.124 24 M CB -1.099 31.528 32.600 0.045 0.000 1.353 24 M HN 0.267 nan 8.290 nan 0.000 0.410 25 P HA 0.164 nan 4.420 nan 0.000 0.268 25 P C -2.485 174.684 177.300 -0.217 0.000 1.204 25 P CA -0.855 62.185 63.100 -0.101 0.000 0.768 25 P CB -0.366 31.280 31.700 -0.089 0.000 0.842 26 P HA -0.061 nan 4.420 nan 0.000 0.258 26 P C 1.015 178.059 177.300 -0.426 0.000 1.187 26 P CA 0.520 63.382 63.100 -0.396 0.000 0.767 26 P CB 0.072 31.448 31.700 -0.541 0.000 0.770 27 S N 3.515 119.050 115.700 -0.274 0.000 2.442 27 S HA -0.147 4.323 4.470 -0.000 0.000 0.236 27 S C 1.232 175.722 174.600 -0.184 0.000 1.007 27 S CA 1.000 59.066 58.200 -0.222 0.000 0.965 27 S CB -0.458 62.680 63.200 -0.103 0.000 0.773 27 S HN 0.277 nan 8.310 nan 0.000 0.504 28 K N 0.531 120.830 120.400 -0.169 0.000 2.372 28 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 28 K C -0.357 176.264 176.600 0.035 0.000 1.022 28 K CA -0.093 56.175 56.287 -0.032 0.000 1.125 28 K CB -0.329 32.144 32.500 -0.046 0.000 0.855 28 K HN 0.567 nan 8.250 nan 0.000 0.524 29 H N -0.127 118.900 119.070 -0.073 0.000 2.692 29 H HA -0.209 4.347 4.556 -0.000 0.000 0.316 29 H C -0.196 175.111 175.328 -0.034 0.000 1.176 29 H CA 0.774 56.791 56.048 -0.052 0.000 1.142 29 H CB -1.762 27.986 29.762 -0.022 0.000 1.475 29 H HN 0.286 nan 8.280 nan 0.000 0.423 30 I N -0.288 120.275 120.570 -0.012 0.000 2.656 30 I HA 0.628 4.798 4.170 -0.000 0.000 0.292 30 I C -0.829 175.285 176.117 -0.005 0.000 1.144 30 I CA -0.611 60.693 61.300 0.007 0.000 1.038 30 I CB 1.756 39.750 38.000 -0.009 0.000 1.244 30 I HN 0.239 nan 8.210 nan 0.000 0.420 31 A N 7.967 130.818 122.820 0.051 0.000 2.342 31 A HA 0.806 5.126 4.320 -0.000 0.000 0.323 31 A C -1.109 176.508 177.584 0.054 0.000 1.125 31 A CA -0.578 51.511 52.037 0.087 0.000 0.785 31 A CB 1.032 20.113 19.000 0.135 0.000 1.221 31 A HN 0.499 nan 8.150 nan 0.000 0.463 32 I N 2.596 123.194 120.570 0.046 0.000 2.404 32 I HA 0.414 4.584 4.170 -0.000 0.000 0.293 32 I C -0.444 175.701 176.117 0.046 0.000 0.992 32 I CA -0.704 60.615 61.300 0.032 0.000 1.149 32 I CB 1.198 39.194 38.000 -0.007 0.000 1.315 32 I HN 0.268 nan 8.210 nan 0.000 0.446 33 V N 5.024 124.971 119.914 0.055 0.000 2.417 33 V HA 0.857 4.976 4.120 -0.000 0.000 0.291 33 V C 0.306 176.442 176.094 0.070 0.000 1.024 33 V CA -0.445 61.889 62.300 0.057 0.000 0.861 33 V CB 1.306 33.166 31.823 0.061 0.000 0.985 33 V HN 0.956 nan 8.190 nan 0.000 0.436 34 A N 3.163 126.012 122.820 0.048 0.000 2.527 34 A HA 0.721 5.041 4.320 -0.000 0.000 0.293 34 A C -0.350 177.254 177.584 0.034 0.000 1.117 34 A CA -0.492 51.573 52.037 0.047 0.000 0.723 34 A CB 1.504 20.505 19.000 0.002 0.000 1.313 34 A HN 0.929 nan 8.150 nan 0.000 0.411 35 C N 1.548 120.880 119.300 0.053 0.000 2.700 35 C HA 0.374 4.834 4.460 -0.000 0.000 0.397 35 C C 2.244 177.239 174.990 0.008 0.000 1.301 35 C CA 0.326 59.378 59.018 0.057 0.000 2.219 35 C CB -0.446 27.410 27.740 0.192 0.000 2.699 35 C HN 0.909 nan 8.230 nan 0.000 0.669 36 M N 2.110 121.715 119.600 0.009 0.000 2.630 36 M HA 0.064 4.544 4.480 -0.000 0.000 0.254 36 M C 0.736 177.020 176.300 -0.026 0.000 1.092 36 M CA 0.839 56.131 55.300 -0.013 0.000 1.087 36 M CB -0.629 31.965 32.600 -0.011 0.000 1.453 36 M HN 0.694 nan 8.290 nan 0.000 0.509 37 D N 1.972 122.353 120.400 -0.031 0.000 2.730 37 D HA -0.070 4.570 4.640 -0.000 0.000 0.225 37 D C 1.012 177.264 176.300 -0.081 0.000 1.107 37 D CA 0.841 54.800 54.000 -0.069 0.000 0.837 37 D CB 1.108 41.763 40.800 -0.241 0.000 1.171 37 D HN 0.444 nan 8.370 nan 0.000 0.498 38 A N 5.113 127.910 122.820 -0.038 0.000 2.070 38 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 38 A C 2.003 179.570 177.584 -0.028 0.000 1.159 38 A CA 1.047 53.070 52.037 -0.022 0.000 0.656 38 A CB 0.003 19.006 19.000 0.005 0.000 0.800 38 A HN 0.669 nan 8.150 nan 0.000 0.453 39 R N -1.488 118.990 120.500 -0.037 0.000 2.317 39 R HA 0.226 4.566 4.340 -0.000 0.000 0.208 39 R C -0.904 175.392 176.300 -0.007 0.000 0.914 39 R CA -0.108 55.998 56.100 0.009 0.000 1.060 39 R CB 0.076 30.407 30.300 0.052 0.000 1.015 39 R HN 0.262 nan 8.270 nan 0.000 0.498 40 L N 1.490 122.636 121.223 -0.128 0.000 2.283 40 L HA 0.176 4.516 4.340 -0.000 0.000 0.281 40 L C -0.418 176.332 176.870 -0.199 0.000 1.033 40 L CA -0.282 54.391 54.840 -0.278 0.000 0.848 40 L CB 1.241 43.086 42.059 -0.357 0.000 1.226 40 L HN -0.145 nan 8.230 nan 0.000 0.429 41 D N 2.699 122.992 120.400 -0.177 0.000 2.500 41 D HA 0.122 4.762 4.640 -0.000 0.000 0.219 41 D C 1.096 177.330 176.300 -0.111 0.000 1.137 41 D CA -0.090 53.848 54.000 -0.102 0.000 0.946 41 D CB 1.155 41.922 40.800 -0.055 0.000 1.022 41 D HN 0.228 nan 8.370 nan 0.000 0.518 42 V N 3.942 123.806 119.914 -0.084 0.000 2.332 42 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 42 V C 1.679 177.767 176.094 -0.010 0.000 1.055 42 V CA 1.450 63.701 62.300 -0.082 0.000 1.038 42 V CB -0.791 31.009 31.823 -0.037 0.000 0.651 42 V HN 0.559 nan 8.190 nan 0.000 0.450 43 Y N 0.408 120.649 120.300 -0.099 0.000 2.128 43 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 43 Y C 2.732 178.593 175.900 -0.065 0.000 1.154 43 Y CA 1.996 60.054 58.100 -0.070 0.000 1.149 43 Y CB -0.313 38.115 38.460 -0.053 0.000 0.976 43 Y HN 0.096 nan 8.280 nan 0.000 0.505 44 R N -0.476 120.080 120.500 0.093 0.000 2.093 44 R HA -0.091 4.249 4.340 -0.000 0.000 0.224 44 R C 2.429 178.727 176.300 -0.003 0.000 1.101 44 R CA 1.120 57.244 56.100 0.039 0.000 0.979 44 R CB -0.767 29.551 30.300 0.031 0.000 0.877 44 R HN 0.397 nan 8.270 nan 0.000 0.441 45 M N -0.453 119.119 119.600 -0.046 0.000 2.144 45 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 45 M C 0.746 177.005 176.300 -0.068 0.000 1.067 45 M CA 1.793 57.049 55.300 -0.074 0.000 1.095 45 M CB 0.108 32.559 32.600 -0.249 0.000 1.365 45 M HN 0.139 nan 8.290 nan 0.000 0.406 46 L N -0.881 120.284 121.223 -0.095 0.000 2.766 46 L HA 0.298 4.638 4.340 -0.000 0.000 0.242 46 L C 0.979 177.791 176.870 -0.096 0.000 1.136 46 L CA 0.199 54.969 54.840 -0.116 0.000 0.933 46 L CB 0.262 42.225 42.059 -0.160 0.000 1.241 46 L HN 0.592 nan 8.230 nan 0.000 0.522 47 G N 1.767 110.530 108.800 -0.063 0.000 2.273 47 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 47 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 47 G C 0.150 175.008 174.900 -0.070 0.000 1.047 47 G CA 0.012 45.086 45.100 -0.042 0.000 0.869 47 G HN 0.319 nan 8.290 nan 0.000 0.502 48 I N -0.155 120.336 120.570 -0.132 0.000 2.529 48 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 48 I C 0.926 176.973 176.117 -0.116 0.000 1.082 48 I CA 0.059 61.204 61.300 -0.258 0.000 1.406 48 I CB 0.857 38.457 38.000 -0.666 0.000 1.405 48 I HN 0.039 nan 8.210 nan 0.000 0.548 49 K N 4.821 125.176 120.400 -0.074 0.000 2.123 49 K HA 0.377 4.697 4.320 -0.000 0.000 0.248 49 K C -0.453 176.213 176.600 0.110 0.000 0.969 49 K CA -0.861 55.456 56.287 0.051 0.000 0.882 49 K CB 1.127 33.635 32.500 0.015 0.000 1.080 49 K HN 0.479 nan 8.250 nan 0.000 0.441 50 E N -0.085 120.234 120.200 0.198 0.000 2.452 50 E HA -0.029 4.321 4.350 -0.000 0.000 0.261 50 E C 0.713 177.371 176.600 0.097 0.000 0.987 50 E CA 1.044 57.577 56.400 0.222 0.000 0.926 50 E CB 0.315 30.117 29.700 0.170 0.000 0.934 50 E HN 0.854 nan 8.360 nan 0.000 0.452 51 G N 2.977 111.834 108.800 0.095 0.000 2.195 51 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.246 51 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.246 51 G C 0.767 175.635 174.900 -0.054 0.000 0.984 51 G CA 0.465 45.575 45.100 0.017 0.000 0.633 51 G HN 0.632 nan 8.290 nan 0.000 0.525 52 E N -0.034 120.122 120.200 -0.073 0.000 2.140 52 E HA 0.455 4.805 4.350 -0.000 0.000 0.191 52 E C 1.167 177.658 176.600 -0.181 0.000 0.973 52 E CA 0.919 57.241 56.400 -0.130 0.000 0.829 52 E CB 0.272 29.894 29.700 -0.131 0.000 0.781 52 E HN 0.918 nan 8.360 nan 0.000 0.466 53 A N 0.491 123.199 122.820 -0.186 0.000 2.520 53 A HA 0.451 4.771 4.320 -0.000 0.000 0.298 53 A C -1.558 175.968 177.584 -0.097 0.000 1.051 53 A CA -0.623 51.301 52.037 -0.188 0.000 0.690 53 A CB 0.640 19.515 19.000 -0.208 0.000 1.281 53 A HN 0.150 nan 8.150 nan 0.000 0.402 54 H N 0.026 119.076 119.070 -0.033 0.000 2.683 54 H HA 0.459 5.015 4.556 -0.000 0.000 0.339 54 H C -0.595 174.732 175.328 -0.002 0.000 1.081 54 H CA -0.114 55.934 56.048 -0.000 0.000 1.432 54 H CB 1.268 31.034 29.762 0.006 0.000 1.462 54 H HN 0.334 nan 8.280 nan 0.000 0.557 55 V N 5.886 125.900 119.914 0.166 0.000 2.409 55 V HA 0.227 4.347 4.120 -0.000 0.000 0.290 55 V C -0.186 175.949 176.094 0.068 0.000 1.017 55 V CA -0.470 61.889 62.300 0.100 0.000 0.841 55 V CB 1.058 32.961 31.823 0.133 0.000 1.003 55 V HN 0.580 nan 8.190 nan 0.000 0.426 56 I N 5.451 126.048 120.570 0.045 0.000 2.412 56 I HA 0.642 4.812 4.170 -0.000 0.000 0.296 56 I C 0.083 176.211 176.117 0.018 0.000 0.987 56 I CA -0.485 60.827 61.300 0.020 0.000 1.180 56 I CB 1.489 39.498 38.000 0.015 0.000 1.340 56 I HN 0.459 nan 8.210 nan 0.000 0.455 57 R N 4.628 125.131 120.500 0.005 0.000 2.522 57 R HA 0.454 4.794 4.340 -0.000 0.000 0.283 57 R C -1.379 174.916 176.300 -0.009 0.000 1.074 57 R CA -0.921 55.179 56.100 0.001 0.000 0.925 57 R CB 2.030 32.327 30.300 -0.005 0.000 1.205 57 R HN 0.782 nan 8.270 nan 0.000 0.436 58 N N 0.362 119.059 118.700 -0.005 0.000 2.902 58 N HA 0.404 5.144 4.740 -0.000 0.000 0.268 58 N C -1.255 174.252 175.510 -0.006 0.000 1.450 58 N CA -1.021 52.020 53.050 -0.016 0.000 0.819 58 N CB 0.791 39.264 38.487 -0.022 0.000 1.540 58 N HN 0.491 nan 8.380 nan 0.000 0.545 59 A N -0.926 121.883 122.820 -0.018 0.000 2.473 59 A HA 0.510 4.830 4.320 -0.000 0.000 0.282 59 A C 1.371 178.969 177.584 0.024 0.000 1.163 59 A CA 0.538 52.575 52.037 -0.001 0.000 0.827 59 A CB -1.830 17.154 19.000 -0.026 0.000 1.098 59 A HN 1.856 nan 8.150 nan 0.000 0.515 60 G N 1.021 109.843 108.800 0.036 0.000 2.175 60 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.244 60 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.244 60 G C 0.982 175.858 174.900 -0.040 0.000 0.982 60 G CA 0.384 45.514 45.100 0.050 0.000 0.641 60 G HN 2.477 nan 8.290 nan 0.000 0.527 61 C N -0.649 118.625 119.300 -0.043 0.000 4.167 61 C HA -0.105 4.355 4.460 -0.000 0.000 0.302 61 C C 0.943 175.930 174.990 -0.005 0.000 1.384 61 C CA 0.221 59.205 59.018 -0.056 0.000 2.041 61 C CB -2.429 25.239 27.740 -0.120 0.000 1.303 61 C HN 1.339 nan 8.230 nan 0.000 0.718 62 V N 2.496 122.433 119.914 0.038 0.000 2.465 62 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 62 V C 0.764 176.891 176.094 0.054 0.000 1.045 62 V CA -0.037 62.303 62.300 0.066 0.000 0.938 62 V CB 1.843 33.722 31.823 0.094 0.000 0.986 62 V HN 0.322 nan 8.190 nan 0.000 0.467 63 V N 5.679 125.623 119.914 0.050 0.000 2.229 63 V HA 0.117 4.237 4.120 -0.000 0.000 0.245 63 V C 0.994 177.115 176.094 0.045 0.000 1.243 63 V CA -0.082 62.243 62.300 0.041 0.000 1.176 63 V CB -0.358 31.482 31.823 0.029 0.000 1.323 63 V HN 1.099 nan 8.190 nan 0.000 0.499 64 T N -0.688 113.893 114.554 0.045 0.000 2.810 64 T HA 0.187 4.537 4.350 -0.000 0.000 0.277 64 T C 1.003 175.734 174.700 0.051 0.000 0.973 64 T CA -0.618 61.512 62.100 0.049 0.000 0.949 64 T CB 1.054 69.944 68.868 0.037 0.000 1.075 64 T HN 0.410 nan 8.240 nan 0.000 0.537 65 D N 0.089 120.523 120.400 0.057 0.000 2.182 65 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 65 D C 1.588 177.912 176.300 0.039 0.000 0.986 65 D CA 1.257 55.293 54.000 0.060 0.000 0.847 65 D CB -0.213 40.623 40.800 0.060 0.000 0.942 65 D HN 0.668 nan 8.370 nan 0.000 0.467 66 D N 0.316 120.730 120.400 0.024 0.000 2.117 66 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 66 D C 2.138 178.442 176.300 0.007 0.000 0.982 66 D CA 0.379 54.382 54.000 0.006 0.000 0.828 66 D CB 0.071 40.865 40.800 -0.010 0.000 0.967 66 D HN -0.028 nan 8.370 nan 0.000 0.464 67 V N 1.054 120.978 119.914 0.017 0.000 2.358 67 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 67 V C 2.528 178.643 176.094 0.035 0.000 1.047 67 V CA 0.861 63.174 62.300 0.022 0.000 1.035 67 V CB -0.281 31.559 31.823 0.028 0.000 0.658 67 V HN 0.265 nan 8.190 nan 0.000 0.452 68 I N 0.204 120.805 120.570 0.052 0.000 2.163 68 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 68 I C 2.615 178.773 176.117 0.067 0.000 1.085 68 I CA 1.846 63.194 61.300 0.081 0.000 1.347 68 I CB -1.246 36.826 38.000 0.121 0.000 1.044 68 I HN 0.357 nan 8.210 nan 0.000 0.408 69 R N 0.814 121.335 120.500 0.035 0.000 2.083 69 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 69 R C 2.432 178.729 176.300 -0.005 0.000 1.137 69 R CA 2.240 58.340 56.100 0.001 0.000 0.951 69 R CB -0.073 30.218 30.300 -0.015 0.000 0.851 69 R HN 0.243 nan 8.270 nan 0.000 0.434 70 S N 0.920 116.614 115.700 -0.009 0.000 2.368 70 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 70 S C 1.912 176.501 174.600 -0.017 0.000 1.030 70 S CA 1.153 59.332 58.200 -0.035 0.000 0.999 70 S CB -0.158 63.016 63.200 -0.043 0.000 0.844 70 S HN 0.293 nan 8.310 nan 0.000 0.459 71 L N 1.010 122.247 121.223 0.024 0.000 2.093 71 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 71 L C 2.766 179.684 176.870 0.080 0.000 1.085 71 L CA 1.119 55.995 54.840 0.060 0.000 0.755 71 L CB -0.648 41.454 42.059 0.071 0.000 0.904 71 L HN 0.326 nan 8.230 nan 0.000 0.435 72 A N 0.261 123.125 122.820 0.074 0.000 1.898 72 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 72 A C 2.188 179.803 177.584 0.053 0.000 1.181 72 A CA 1.427 53.512 52.037 0.079 0.000 0.620 72 A CB -0.572 18.469 19.000 0.068 0.000 0.819 72 A HN 0.337 nan 8.150 nan 0.000 0.442 73 I N -0.955 119.628 120.570 0.022 0.000 2.202 73 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 73 I C 2.825 178.969 176.117 0.046 0.000 1.091 73 I CA 1.400 62.707 61.300 0.012 0.000 1.368 73 I CB -0.281 37.703 38.000 -0.027 0.000 1.058 73 I HN 0.383 nan 8.210 nan 0.000 0.410 74 S N 0.202 115.931 115.700 0.049 0.000 2.365 74 S HA -0.278 4.192 4.470 -0.000 0.000 0.225 74 S C 2.032 176.741 174.600 0.182 0.000 1.039 74 S CA 1.814 60.118 58.200 0.173 0.000 1.033 74 S CB -0.155 63.175 63.200 0.216 0.000 0.887 74 S HN 0.446 nan 8.310 nan 0.000 0.447 75 Q N -0.289 119.593 119.800 0.136 0.000 2.062 75 Q HA 0.060 4.400 4.340 -0.000 0.000 0.196 75 Q C 2.592 178.653 176.000 0.101 0.000 0.967 75 Q CA 0.942 56.821 55.803 0.125 0.000 0.832 75 Q CB -0.128 28.687 28.738 0.128 0.000 0.899 75 Q HN 0.480 nan 8.270 nan 0.000 0.442 76 R N 0.032 120.583 120.500 0.085 0.000 2.119 76 R HA 0.027 4.367 4.340 -0.000 0.000 0.222 76 R C 1.985 178.321 176.300 0.060 0.000 1.088 76 R CA 0.851 56.991 56.100 0.066 0.000 0.984 76 R CB 0.135 30.468 30.300 0.054 0.000 0.884 76 R HN 0.211 nan 8.270 nan 0.000 0.447 77 L N -0.732 120.530 121.223 0.064 0.000 2.537 77 L HA 0.155 4.495 4.340 -0.000 0.000 0.224 77 L C 1.376 178.291 176.870 0.075 0.000 1.065 77 L CA 0.282 55.156 54.840 0.058 0.000 0.860 77 L CB 0.318 42.404 42.059 0.043 0.000 1.086 77 L HN 0.054 nan 8.230 nan 0.000 0.482 78 L N -0.407 120.880 121.223 0.106 0.000 2.959 78 L HA 0.402 4.742 4.340 -0.000 0.000 0.259 78 L C 1.152 178.076 176.870 0.089 0.000 1.185 78 L CA 0.265 55.174 54.840 0.115 0.000 0.998 78 L CB 0.711 42.900 42.059 0.217 0.000 1.337 78 L HN 0.306 nan 8.230 nan 0.000 0.555 79 G N 0.601 109.472 108.800 0.119 0.000 2.148 79 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 79 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 79 G C 0.457 175.504 174.900 0.245 0.000 0.981 79 G CA 0.488 45.693 45.100 0.176 0.000 0.670 79 G HN 0.402 nan 8.290 nan 0.000 0.528 80 T N -2.395 112.254 114.554 0.159 0.000 2.918 80 T HA 0.652 5.001 4.350 -0.000 0.000 0.302 80 T C 1.007 175.799 174.700 0.153 0.000 1.045 80 T CA 0.204 62.396 62.100 0.153 0.000 1.114 80 T CB 1.613 70.549 68.868 0.112 0.000 0.965 80 T HN 0.373 nan 8.240 nan 0.000 0.540 81 R N 0.371 120.959 120.500 0.146 0.000 2.541 81 R HA 0.227 4.567 4.340 -0.000 0.000 0.332 81 R C 0.014 176.397 176.300 0.138 0.000 0.951 81 R CA -0.202 55.972 56.100 0.123 0.000 1.136 81 R CB 0.948 31.287 30.300 0.065 0.000 1.449 81 R HN 0.693 nan 8.270 nan 0.000 0.531 82 E N 1.170 121.442 120.200 0.119 0.000 2.238 82 E HA 0.475 4.825 4.350 -0.000 0.000 0.267 82 E C -1.001 175.643 176.600 0.074 0.000 0.887 82 E CA -0.623 55.836 56.400 0.098 0.000 0.769 82 E CB 2.821 32.566 29.700 0.075 0.000 1.187 82 E HN -0.027 nan 8.360 nan 0.000 0.416 83 I N 3.294 123.889 120.570 0.042 0.000 2.466 83 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 83 I C -0.618 175.527 176.117 0.047 0.000 1.026 83 I CA -0.570 60.739 61.300 0.016 0.000 1.078 83 I CB 1.521 39.479 38.000 -0.070 0.000 1.249 83 I HN 0.323 nan 8.210 nan 0.000 0.429 84 I N 6.680 127.296 120.570 0.076 0.000 2.406 84 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 84 I C -0.693 175.508 176.117 0.138 0.000 0.999 84 I CA -0.644 60.748 61.300 0.153 0.000 1.124 84 I CB 1.685 39.755 38.000 0.117 0.000 1.289 84 I HN 0.294 nan 8.210 nan 0.000 0.441 85 L N 6.671 128.002 121.223 0.179 0.000 2.307 85 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 85 L C -1.050 175.979 176.870 0.265 0.000 1.023 85 L CA -0.915 54.025 54.840 0.165 0.000 0.810 85 L CB 1.666 43.777 42.059 0.087 0.000 1.231 85 L HN 0.322 nan 8.230 nan 0.000 0.423 86 L N 3.714 125.092 121.223 0.258 0.000 2.353 86 L HA 0.426 4.766 4.340 -0.000 0.000 0.270 86 L C 0.055 177.147 176.870 0.370 0.000 1.003 86 L CA -0.400 54.615 54.840 0.291 0.000 0.862 86 L CB 0.507 42.658 42.059 0.153 0.000 1.221 86 L HN 0.456 nan 8.230 nan 0.000 0.430 87 H N 1.563 120.750 119.070 0.194 0.000 2.417 87 H HA 0.722 5.278 4.556 -0.000 0.000 0.325 87 H C -0.249 175.281 175.328 0.337 0.000 1.549 87 H CA -0.288 55.885 56.048 0.208 0.000 1.476 87 H CB 0.927 30.747 29.762 0.097 0.000 1.732 87 H HN 0.703 nan 8.280 nan 0.000 0.695 88 H N -3.779 115.475 119.070 0.307 0.000 3.003 88 H HA 0.395 4.951 4.556 -0.000 0.000 0.327 88 H C -0.969 174.472 175.328 0.188 0.000 1.353 88 H CA -0.875 55.338 56.048 0.274 0.000 1.142 88 H CB 0.191 30.158 29.762 0.343 0.000 1.864 88 H HN 0.662 nan 8.280 nan 0.000 0.529 89 T N -1.165 113.498 114.554 0.183 0.000 2.899 89 T HA 0.237 4.587 4.350 -0.000 0.000 0.295 89 T C 0.243 175.010 174.700 0.113 0.000 1.033 89 T CA 0.241 62.389 62.100 0.079 0.000 1.084 89 T CB 0.543 69.446 68.868 0.059 0.000 0.979 89 T HN 1.001 nan 8.240 nan 0.000 0.532 90 D N -0.482 119.940 120.400 0.037 0.000 2.723 90 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 90 D C -0.126 176.210 176.300 0.059 0.000 1.138 90 D CA 0.370 54.404 54.000 0.055 0.000 0.676 90 D CB -1.448 39.410 40.800 0.098 0.000 1.069 90 D HN 0.888 nan 8.370 nan 0.000 0.430 91 C N -0.215 118.996 119.300 -0.148 0.000 2.536 91 C HA 0.683 5.143 4.460 -0.000 0.000 0.396 91 C C 2.343 177.278 174.990 -0.092 0.000 1.279 91 C CA 0.237 59.126 59.018 -0.215 0.000 2.148 91 C CB 0.151 27.593 27.740 -0.496 0.000 2.584 91 C HN 0.582 nan 8.230 nan 0.000 0.579 92 G N 4.742 113.543 108.800 0.002 0.000 2.471 92 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 92 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 92 G C 1.248 176.145 174.900 -0.006 0.000 1.125 92 G CA 0.458 45.581 45.100 0.038 0.000 0.775 92 G HN 0.737 nan 8.290 nan 0.000 0.548 93 M N 0.407 119.873 119.600 -0.223 0.000 2.460 93 M HA 0.172 4.652 4.480 -0.000 0.000 0.263 93 M C 2.070 177.934 176.300 -0.725 0.000 1.071 93 M CA 0.519 55.478 55.300 -0.569 0.000 1.096 93 M CB -0.726 31.336 32.600 -0.896 0.000 1.408 93 M HN 0.218 nan 8.290 nan 0.000 0.463 94 L N -0.364 120.584 121.223 -0.459 0.000 2.558 94 L HA -0.001 4.339 4.340 -0.000 0.000 0.225 94 L C 1.979 178.734 176.870 -0.193 0.000 1.128 94 L CA 1.009 55.656 54.840 -0.321 0.000 0.868 94 L CB -0.977 40.968 42.059 -0.190 0.000 1.006 94 L HN 0.379 nan 8.230 nan 0.000 0.454 95 T N -2.305 112.182 114.554 -0.111 0.000 3.081 95 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 95 T C 0.223 175.016 174.700 0.155 0.000 1.100 95 T CA -0.234 61.893 62.100 0.045 0.000 1.038 95 T CB -0.144 68.791 68.868 0.112 0.000 0.962 95 T HN 0.191 nan 8.240 nan 0.000 0.516 96 F N 0.059 119.974 119.950 -0.059 0.000 2.686 96 F HA 0.735 5.262 4.527 -0.000 0.000 0.311 96 F C -0.758 175.029 175.800 -0.021 0.000 1.128 96 F CA -1.187 56.803 58.000 -0.017 0.000 0.946 96 F CB 1.082 40.087 39.000 0.008 0.000 1.336 96 F HN 0.036 nan 8.300 nan 0.000 0.457 97 T N -1.640 112.990 114.554 0.127 0.000 2.925 97 T HA 0.342 4.692 4.350 -0.000 0.000 0.285 97 T C 0.014 174.866 174.700 0.254 0.000 1.021 97 T CA -0.417 61.701 62.100 0.031 0.000 1.042 97 T CB 1.681 70.581 68.868 0.052 0.000 1.037 97 T HN 0.584 nan 8.240 nan 0.000 0.481 98 D N 0.968 121.461 120.400 0.155 0.000 2.092 98 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 98 D C 1.625 178.085 176.300 0.267 0.000 0.994 98 D CA 1.374 55.535 54.000 0.269 0.000 0.828 98 D CB -0.176 40.723 40.800 0.166 0.000 0.963 98 D HN 0.641 nan 8.370 nan 0.000 0.450 99 D N 0.438 120.935 120.400 0.163 0.000 2.123 99 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 99 D C 1.553 177.927 176.300 0.125 0.000 0.992 99 D CA 0.877 54.946 54.000 0.114 0.000 0.833 99 D CB -0.267 40.576 40.800 0.072 0.000 0.954 99 D HN 0.174 nan 8.370 nan 0.000 0.455 100 D N -0.255 120.244 120.400 0.164 0.000 2.097 100 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 100 D C 1.815 178.223 176.300 0.180 0.000 0.989 100 D CA 0.414 54.508 54.000 0.157 0.000 0.827 100 D CB -0.489 40.423 40.800 0.185 0.000 0.966 100 D HN 0.147 nan 8.370 nan 0.000 0.456 101 F N 1.767 121.793 119.950 0.127 0.000 2.102 101 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 101 F C 2.100 177.906 175.800 0.011 0.000 1.105 101 F CA 1.445 59.478 58.000 0.054 0.000 1.239 101 F CB 0.045 39.107 39.000 0.104 0.000 0.991 101 F HN -0.177 nan 8.300 nan 0.000 0.474 102 K N -0.394 120.054 120.400 0.079 0.000 2.057 102 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 102 K C 2.387 178.912 176.600 -0.126 0.000 1.049 102 K CA 0.934 57.168 56.287 -0.088 0.000 0.931 102 K CB -0.284 32.198 32.500 -0.031 0.000 0.714 102 K HN 0.122 nan 8.250 nan 0.000 0.440 103 R N 0.974 121.437 120.500 -0.060 0.000 2.073 103 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 103 R C 2.157 178.400 176.300 -0.095 0.000 1.134 103 R CA 1.551 57.614 56.100 -0.061 0.000 0.952 103 R CB -0.437 29.851 30.300 -0.020 0.000 0.850 103 R HN 0.189 nan 8.270 nan 0.000 0.433 104 A N 1.151 123.901 122.820 -0.117 0.000 1.883 104 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 104 A C 2.358 179.825 177.584 -0.196 0.000 1.186 104 A CA 1.494 53.444 52.037 -0.145 0.000 0.624 104 A CB -0.585 18.318 19.000 -0.161 0.000 0.822 104 A HN 0.326 nan 8.150 nan 0.000 0.444 105 I N -0.796 119.596 120.570 -0.296 0.000 2.226 105 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 105 I C 2.849 178.862 176.117 -0.174 0.000 1.100 105 I CA 1.914 63.049 61.300 -0.275 0.000 1.374 105 I CB -0.345 37.435 38.000 -0.367 0.000 1.057 105 I HN 0.557 nan 8.210 nan 0.000 0.413 106 Q N 0.724 120.431 119.800 -0.155 0.000 2.119 106 Q HA -0.238 4.102 4.340 -0.000 0.000 0.201 106 Q C 1.647 177.596 176.000 -0.085 0.000 0.972 106 Q CA 1.689 57.425 55.803 -0.111 0.000 0.847 106 Q CB 0.102 28.781 28.738 -0.098 0.000 0.903 106 Q HN 0.422 nan 8.270 nan 0.000 0.433 107 D N 0.479 120.829 120.400 -0.083 0.000 2.117 107 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 107 D C 1.539 177.803 176.300 -0.060 0.000 0.987 107 D CA 1.266 55.229 54.000 -0.063 0.000 0.829 107 D CB -0.004 40.762 40.800 -0.058 0.000 0.961 107 D HN 0.423 nan 8.370 nan 0.000 0.460 108 E N -0.617 119.539 120.200 -0.073 0.000 2.076 108 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 108 E C 1.925 178.493 176.600 -0.054 0.000 0.979 108 E CA 1.408 57.771 56.400 -0.062 0.000 0.807 108 E CB 0.143 29.799 29.700 -0.072 0.000 0.761 108 E HN 0.351 nan 8.360 nan 0.000 0.454 109 T N -3.925 110.592 114.554 -0.062 0.000 2.990 109 T HA 0.277 4.627 4.350 -0.000 0.000 0.250 109 T C 1.576 176.249 174.700 -0.046 0.000 1.041 109 T CA 0.540 62.609 62.100 -0.050 0.000 1.010 109 T CB 0.894 69.730 68.868 -0.054 0.000 1.003 109 T HN 0.257 nan 8.240 nan 0.000 0.499 110 G N 1.501 110.270 108.800 -0.052 0.000 2.179 110 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 110 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 110 G C -0.034 174.834 174.900 -0.053 0.000 0.977 110 G CA 0.312 45.384 45.100 -0.046 0.000 0.641 110 G HN 0.680 nan 8.290 nan 0.000 0.533 111 I N 0.090 120.620 120.570 -0.067 0.000 2.498 111 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 111 I C 0.350 176.397 176.117 -0.116 0.000 1.032 111 I CA -1.040 60.214 61.300 -0.077 0.000 1.073 111 I CB 2.023 39.985 38.000 -0.063 0.000 1.251 111 I HN 0.103 nan 8.210 nan 0.000 0.426 112 R N 6.569 126.992 120.500 -0.128 0.000 2.297 112 R HA 0.493 4.833 4.340 -0.000 0.000 0.308 112 R C -2.475 173.669 176.300 -0.260 0.000 1.029 112 R CA -1.367 54.624 56.100 -0.181 0.000 0.929 112 R CB 1.028 31.246 30.300 -0.137 0.000 1.046 112 R HN 0.263 nan 8.270 nan 0.000 0.461 113 P HA -0.030 nan 4.420 nan 0.000 0.267 113 P C 0.429 177.399 177.300 -0.550 0.000 1.200 113 P CA 0.044 62.695 63.100 -0.748 0.000 0.772 113 P CB 0.872 31.599 31.700 -1.622 0.000 0.855 114 T N -1.427 112.870 114.554 -0.428 0.000 2.942 114 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 114 T C 0.683 175.333 174.700 -0.083 0.000 1.062 114 T CA 0.104 62.103 62.100 -0.169 0.000 1.139 114 T CB -0.465 68.391 68.868 -0.019 0.000 0.883 114 T HN 0.493 nan 8.240 nan 0.000 0.468 115 W N 1.681 123.020 121.300 0.064 0.000 2.184 115 W HA 0.681 5.341 4.660 -0.000 0.000 0.338 115 W C 0.056 176.632 176.519 0.095 0.000 1.257 115 W CA -1.390 56.000 57.345 0.074 0.000 1.243 115 W CB 0.303 29.808 29.460 0.076 0.000 1.122 115 W HN 0.054 nan 8.180 nan 0.000 0.585 116 S N 2.233 118.178 115.700 0.408 0.000 2.499 116 S HA 0.219 4.689 4.470 -0.000 0.000 0.275 116 S C -1.264 173.626 174.600 0.484 0.000 1.257 116 S CA -1.174 57.221 58.200 0.326 0.000 1.050 116 S CB 1.010 64.335 63.200 0.209 0.000 0.937 116 S HN 0.217 nan 8.310 nan 0.000 0.490 117 P HA -0.033 nan 4.420 nan 0.000 0.222 117 P C -0.029 177.428 177.300 0.262 0.000 1.147 117 P CA 0.664 64.060 63.100 0.493 0.000 0.790 117 P CB -0.006 32.011 31.700 0.529 0.000 0.780 118 E N -1.455 118.861 120.200 0.194 0.000 2.694 118 E HA -0.141 4.209 4.350 -0.000 0.000 0.272 118 E C -0.050 176.584 176.600 0.057 0.000 1.040 118 E CA 0.733 57.213 56.400 0.133 0.000 0.809 118 E CB -2.180 27.607 29.700 0.146 0.000 1.389 118 E HN 0.480 nan 8.360 nan 0.000 0.413 119 S N 0.154 115.768 115.700 -0.142 0.000 2.584 119 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 119 S C 0.026 174.510 174.600 -0.194 0.000 1.346 119 S CA -0.006 57.903 58.200 -0.486 0.000 1.018 119 S CB 0.667 63.265 63.200 -1.003 0.000 0.899 119 S HN 0.338 nan 8.310 nan 0.000 0.542 120 Y N -1.997 118.168 120.300 -0.225 0.000 2.597 120 Y HA 0.677 5.227 4.550 -0.000 0.000 0.340 120 Y C -2.738 173.089 175.900 -0.122 0.000 1.097 120 Y CA -2.535 55.490 58.100 -0.124 0.000 1.037 120 Y CB 0.985 39.412 38.460 -0.055 0.000 1.305 120 Y HN 0.418 nan 8.280 nan 0.000 0.463 121 P HA 0.129 nan 4.420 nan 0.000 0.257 121 P C -0.713 176.626 177.300 0.065 0.000 1.241 121 P CA 0.755 63.861 63.100 0.009 0.000 0.816 121 P CB 0.939 32.643 31.700 0.006 0.000 1.150 122 D N -0.503 120.009 120.400 0.186 0.000 2.613 122 D HA 0.383 5.023 4.640 -0.000 0.000 0.230 122 D C 0.779 177.197 176.300 0.196 0.000 1.365 122 D CA -0.490 53.590 54.000 0.132 0.000 0.976 122 D CB 1.634 42.471 40.800 0.061 0.000 1.415 122 D HN -0.167 nan 8.370 nan 0.000 0.589 123 A N 2.883 125.824 122.820 0.202 0.000 1.858 123 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 123 A C 2.097 179.710 177.584 0.049 0.000 1.190 123 A CA 1.834 54.021 52.037 0.249 0.000 0.617 123 A CB -0.537 18.581 19.000 0.196 0.000 0.827 123 A HN 0.462 nan 8.150 nan 0.000 0.443 124 V N 0.333 120.251 119.914 0.007 0.000 2.255 124 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 124 V C 2.566 178.591 176.094 -0.114 0.000 1.051 124 V CA 2.222 64.486 62.300 -0.061 0.000 1.018 124 V CB -0.785 31.018 31.823 -0.032 0.000 0.641 124 V HN 0.539 nan 8.190 nan 0.000 0.445 125 E N -0.249 119.905 120.200 -0.078 0.000 2.150 125 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 125 E C 1.945 178.450 176.600 -0.158 0.000 0.985 125 E CA 1.508 57.851 56.400 -0.095 0.000 0.814 125 E CB -0.269 29.400 29.700 -0.050 0.000 0.752 125 E HN 0.688 nan 8.360 nan 0.000 0.466 126 D N -0.083 120.190 120.400 -0.211 0.000 2.183 126 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 126 D C 1.931 177.923 176.300 -0.514 0.000 0.969 126 D CA 0.409 54.187 54.000 -0.371 0.000 0.842 126 D CB 0.306 40.685 40.800 -0.702 0.000 0.957 126 D HN -0.105 nan 8.370 nan 0.000 0.484 127 V N 0.726 120.239 119.914 -0.668 0.000 2.252 127 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 127 V C 2.457 178.339 176.094 -0.352 0.000 1.056 127 V CA 1.946 63.846 62.300 -0.668 0.000 1.022 127 V CB -0.489 31.046 31.823 -0.481 0.000 0.641 127 V HN 0.251 nan 8.190 nan 0.000 0.445 128 R N -0.476 119.870 120.500 -0.255 0.000 2.091 128 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 128 R C 2.442 178.653 176.300 -0.149 0.000 1.136 128 R CA 1.548 57.543 56.100 -0.174 0.000 0.959 128 R CB -0.497 29.723 30.300 -0.133 0.000 0.856 128 R HN 0.491 nan 8.270 nan 0.000 0.437 129 Q N 0.761 120.467 119.800 -0.157 0.000 2.124 129 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 129 Q C 1.913 177.846 176.000 -0.111 0.000 0.977 129 Q CA 1.846 57.577 55.803 -0.120 0.000 0.850 129 Q CB 0.065 28.730 28.738 -0.121 0.000 0.901 129 Q HN 0.245 nan 8.270 nan 0.000 0.429 130 S N 0.780 116.392 115.700 -0.148 0.000 2.368 130 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 130 S C 2.090 176.638 174.600 -0.087 0.000 1.029 130 S CA 0.783 58.924 58.200 -0.099 0.000 0.988 130 S CB -0.184 62.961 63.200 -0.092 0.000 0.838 130 S HN 0.342 nan 8.310 nan 0.000 0.462 131 L N 1.013 122.165 121.223 -0.117 0.000 2.083 131 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 131 L C 2.716 179.541 176.870 -0.075 0.000 1.083 131 L CA 1.206 55.983 54.840 -0.104 0.000 0.752 131 L CB -0.455 41.531 42.059 -0.123 0.000 0.899 131 L HN 0.222 nan 8.230 nan 0.000 0.433 132 R N -0.257 120.201 120.500 -0.069 0.000 2.096 132 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 132 R C 2.464 178.744 176.300 -0.033 0.000 1.127 132 R CA 1.084 57.156 56.100 -0.047 0.000 0.968 132 R CB -0.241 30.030 30.300 -0.048 0.000 0.861 132 R HN 0.347 nan 8.270 nan 0.000 0.440 133 R N 0.476 120.956 120.500 -0.033 0.000 2.083 133 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 133 R C 2.322 178.619 176.300 -0.006 0.000 1.137 133 R CA 1.522 57.613 56.100 -0.014 0.000 0.951 133 R CB -0.382 29.914 30.300 -0.006 0.000 0.851 133 R HN 0.235 nan 8.270 nan 0.000 0.434 134 I N 0.750 121.311 120.570 -0.015 0.000 2.202 134 I HA -0.232 3.937 4.170 -0.000 0.000 0.242 134 I C 2.307 178.438 176.117 0.023 0.000 1.091 134 I CA 1.143 62.439 61.300 -0.008 0.000 1.368 134 I CB -0.341 37.620 38.000 -0.065 0.000 1.058 134 I HN 0.158 nan 8.210 nan 0.000 0.410 135 E N 0.666 120.872 120.200 0.009 0.000 2.085 135 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 135 E C 2.229 178.841 176.600 0.021 0.000 0.994 135 E CA 1.901 58.325 56.400 0.041 0.000 0.801 135 E CB -0.254 29.455 29.700 0.015 0.000 0.743 135 E HN 0.537 nan 8.360 nan 0.000 0.453 136 V N -0.629 119.281 119.914 -0.007 0.000 3.541 136 V HA 0.103 4.223 4.120 -0.000 0.000 0.267 136 V C 0.986 177.045 176.094 -0.059 0.000 1.213 136 V CA -0.017 62.265 62.300 -0.030 0.000 1.149 136 V CB -0.448 31.357 31.823 -0.031 0.000 0.822 136 V HN 0.008 nan 8.190 nan 0.000 0.462 137 N N 2.767 121.440 118.700 -0.045 0.000 2.475 137 N HA 0.142 4.882 4.740 -0.000 0.000 0.267 137 N C -1.355 174.044 175.510 -0.184 0.000 1.169 137 N CA -0.865 52.127 53.050 -0.096 0.000 0.947 137 N CB 1.827 40.311 38.487 -0.004 0.000 1.061 137 N HN 0.241 nan 8.380 nan 0.000 0.466 138 P HA -0.037 nan 4.420 nan 0.000 0.230 138 P C 0.391 177.443 177.300 -0.413 0.000 1.158 138 P CA 1.033 63.823 63.100 -0.516 0.000 0.769 138 P CB -0.015 31.216 31.700 -0.782 0.000 0.807 139 F N -1.146 118.825 119.950 0.035 0.000 2.704 139 F HA 0.153 4.680 4.527 -0.000 0.000 0.304 139 F C 0.950 176.780 175.800 0.051 0.000 1.094 139 F CA -0.209 57.812 58.000 0.036 0.000 1.275 139 F CB 0.628 39.647 39.000 0.031 0.000 1.073 139 F HN -0.380 nan 8.300 nan 0.000 0.586 140 V N 1.109 121.140 119.914 0.195 0.000 2.320 140 V HA 0.120 4.240 4.120 -0.000 0.000 0.257 140 V C 0.507 176.727 176.094 0.209 0.000 0.996 140 V CA 0.027 62.450 62.300 0.205 0.000 0.928 140 V CB 0.266 32.203 31.823 0.191 0.000 1.169 140 V HN 0.344 nan 8.190 nan 0.000 0.475 141 T N -2.566 112.036 114.554 0.080 0.000 3.040 141 T HA 0.211 4.561 4.350 -0.000 0.000 0.266 141 T C 1.099 175.657 174.700 -0.237 0.000 1.005 141 T CA -0.235 61.803 62.100 -0.103 0.000 0.906 141 T CB 0.109 68.939 68.868 -0.064 0.000 1.082 141 T HN 0.367 nan 8.240 nan 0.000 0.531 142 K N 1.257 121.604 120.400 -0.088 0.000 2.444 142 K HA 0.115 4.435 4.320 -0.000 0.000 0.193 142 K C 0.062 176.629 176.600 -0.054 0.000 1.024 142 K CA -0.106 56.145 56.287 -0.059 0.000 1.077 142 K CB -0.052 32.465 32.500 0.029 0.000 0.833 142 K HN 0.761 nan 8.250 nan 0.000 0.517 143 H N -1.480 117.609 119.070 0.032 0.000 2.652 143 H HA 0.108 4.664 4.556 -0.000 0.000 0.349 143 H C 0.981 176.320 175.328 0.019 0.000 1.099 143 H CA -0.103 55.964 56.048 0.031 0.000 1.417 143 H CB 0.931 30.714 29.762 0.035 0.000 1.457 143 H HN -0.080 nan 8.280 nan 0.000 0.568 144 T N -0.794 113.835 114.554 0.125 0.000 3.023 144 T HA 0.191 4.541 4.350 -0.000 0.000 0.253 144 T C 0.451 175.217 174.700 0.110 0.000 1.038 144 T CA 0.098 62.241 62.100 0.071 0.000 0.962 144 T CB 0.078 68.965 68.868 0.031 0.000 1.018 144 T HN 0.549 nan 8.240 nan 0.000 0.521 145 S N 0.392 116.188 115.700 0.160 0.000 2.566 145 S HA 0.652 5.122 4.470 -0.000 0.000 0.273 145 S C -2.163 172.486 174.600 0.082 0.000 1.157 145 S CA -0.840 57.428 58.200 0.114 0.000 0.938 145 S CB 1.514 64.763 63.200 0.081 0.000 1.087 145 S HN 0.445 nan 8.310 nan 0.000 0.474 146 L N 5.227 126.467 121.223 0.029 0.000 2.491 146 L HA 0.733 5.073 4.340 -0.000 0.000 0.267 146 L C -1.077 175.760 176.870 -0.055 0.000 0.971 146 L CA 0.014 54.810 54.840 -0.074 0.000 0.857 146 L CB 1.396 43.314 42.059 -0.235 0.000 1.226 146 L HN 0.801 nan 8.230 nan 0.000 0.408 147 R N 2.885 123.365 120.500 -0.032 0.000 2.725 147 R HA 0.869 5.209 4.340 -0.000 0.000 0.277 147 R C -0.714 175.479 176.300 -0.179 0.000 0.987 147 R CA -0.818 55.212 56.100 -0.117 0.000 0.901 147 R CB 2.388 32.686 30.300 -0.003 0.000 1.207 147 R HN 0.821 nan 8.270 nan 0.000 0.463 148 G N 1.628 110.139 108.800 -0.482 0.000 2.482 148 G HA2 0.751 4.711 3.960 -0.000 0.000 0.317 148 G HA3 0.751 4.711 3.960 -0.000 0.000 0.317 148 G C -1.382 173.076 174.900 -0.737 0.000 1.241 148 G CA -0.341 44.534 45.100 -0.374 0.000 0.967 148 G HN 0.303 nan 8.290 nan 0.000 0.482 149 F N 0.007 119.964 119.950 0.012 0.000 2.601 149 F HA 0.526 5.053 4.527 -0.000 0.000 0.309 149 F C -0.220 175.642 175.800 0.103 0.000 1.089 149 F CA -0.968 57.065 58.000 0.054 0.000 0.940 149 F CB 2.725 41.774 39.000 0.081 0.000 1.273 149 F HN 0.300 nan 8.300 nan 0.000 0.450 150 V N 2.960 123.046 119.914 0.286 0.000 2.357 150 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 150 V C -0.740 175.546 176.094 0.319 0.000 1.018 150 V CA -0.759 61.707 62.300 0.277 0.000 0.841 150 V CB 1.281 33.201 31.823 0.161 0.000 0.991 150 V HN 0.575 nan 8.190 nan 0.000 0.437 151 F N 4.608 124.685 119.950 0.212 0.000 2.438 151 F HA 0.374 4.901 4.527 -0.000 0.000 0.356 151 F C 0.469 176.362 175.800 0.156 0.000 1.099 151 F CA -0.456 57.640 58.000 0.159 0.000 1.185 151 F CB 0.739 39.822 39.000 0.138 0.000 1.115 151 F HN 0.522 nan 8.300 nan 0.000 0.526 152 D N 5.914 126.030 120.400 -0.474 0.000 2.336 152 D HA 0.055 4.695 4.640 -0.000 0.000 0.249 152 D C 1.273 177.142 176.300 -0.719 0.000 1.213 152 D CA 0.010 53.767 54.000 -0.405 0.000 0.870 152 D CB 1.341 41.998 40.800 -0.239 0.000 1.076 152 D HN 0.550 nan 8.370 nan 0.000 0.483 153 V N 2.706 122.406 119.914 -0.357 0.000 3.078 153 V HA -0.046 4.074 4.120 -0.000 0.000 0.265 153 V C 1.694 177.705 176.094 -0.137 0.000 1.122 153 V CA 1.534 63.712 62.300 -0.202 0.000 1.141 153 V CB -0.605 31.260 31.823 0.071 0.000 0.735 153 V HN 0.483 nan 8.190 nan 0.000 0.498 154 A N 1.402 124.139 122.820 -0.140 0.000 1.984 154 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 154 A C 2.341 179.865 177.584 -0.100 0.000 1.173 154 A CA 1.618 53.604 52.037 -0.084 0.000 0.673 154 A CB -0.439 18.529 19.000 -0.054 0.000 0.830 154 A HN 0.746 nan 8.150 nan 0.000 0.453 155 T N -6.141 108.314 114.554 -0.165 0.000 2.959 155 T HA 0.415 4.765 4.350 -0.000 0.000 0.254 155 T C 1.428 176.046 174.700 -0.136 0.000 1.003 155 T CA 1.159 63.186 62.100 -0.123 0.000 0.950 155 T CB 0.331 69.142 68.868 -0.096 0.000 1.090 155 T HN 1.638 nan 8.240 nan 0.000 0.503 156 G N 1.863 110.484 108.800 -0.298 0.000 2.162 156 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 156 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 156 G C -0.073 174.806 174.900 -0.034 0.000 0.976 156 G CA 0.349 45.352 45.100 -0.162 0.000 0.655 156 G HN 0.695 nan 8.290 nan 0.000 0.533 157 K N -0.186 120.124 120.400 -0.150 0.000 2.118 157 K HA 0.647 4.967 4.320 -0.000 0.000 0.267 157 K C 0.271 176.903 176.600 0.053 0.000 0.991 157 K CA -0.643 55.639 56.287 -0.009 0.000 0.916 157 K CB 1.403 33.893 32.500 -0.017 0.000 1.041 157 K HN 0.152 nan 8.250 nan 0.000 0.455 158 L N 2.881 124.187 121.223 0.138 0.000 2.275 158 L HA 0.266 4.606 4.340 -0.000 0.000 0.288 158 L C -0.484 176.515 176.870 0.216 0.000 1.046 158 L CA -0.513 54.445 54.840 0.197 0.000 0.805 158 L CB 0.913 43.008 42.059 0.058 0.000 1.193 158 L HN 0.590 nan 8.230 nan 0.000 0.426 159 N N 2.073 120.927 118.700 0.256 0.000 2.392 159 N HA 0.239 4.979 4.740 -0.000 0.000 0.283 159 N C -0.887 174.768 175.510 0.242 0.000 1.003 159 N CA -0.670 52.506 53.050 0.210 0.000 0.892 159 N CB 1.795 40.346 38.487 0.107 0.000 1.193 159 N HN 0.516 nan 8.380 nan 0.000 0.487 160 E N 1.715 122.026 120.200 0.186 0.000 2.354 160 E HA 0.261 4.611 4.350 -0.000 0.000 0.269 160 E C -0.996 175.499 176.600 -0.176 0.000 1.036 160 E CA -0.561 55.766 56.400 -0.122 0.000 0.876 160 E CB 0.716 30.346 29.700 -0.117 0.000 1.009 160 E HN 0.185 nan 8.360 nan 0.000 0.416 161 V N 4.105 123.834 119.914 -0.309 0.000 2.398 161 V HA 0.192 4.312 4.120 -0.000 0.000 0.286 161 V C -0.006 175.960 176.094 -0.214 0.000 1.026 161 V CA -0.703 61.471 62.300 -0.210 0.000 0.868 161 V CB 1.752 33.454 31.823 -0.202 0.000 0.982 161 V HN 0.763 nan 8.190 nan 0.000 0.443 162 T N 7.891 122.360 114.554 -0.142 0.000 2.794 162 T HA 0.314 4.664 4.350 -0.000 0.000 0.296 162 T C -2.041 172.594 174.700 -0.109 0.000 0.949 162 T CA -0.621 61.409 62.100 -0.116 0.000 1.101 162 T CB 1.159 69.980 68.868 -0.078 0.000 0.905 162 T HN 0.500 nan 8.240 nan 0.000 0.516 163 P HA 0.000 nan 4.420 nan 0.000 0.216 163 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 163 P CB 0.000 31.652 31.700 -0.080 0.000 0.726