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 2re3_1_A DATA FIRST_RESID 10 DATA SEQUENCE SADGLLASAR AIKSKGPAPV HLWNPPFNGD IDXRIARDGT WFYQGTPINR DATA SEQUENCE PAXVRLFSSI LKREEDRFYL VTPVEKVGIR VDDAPFVAVD VEVAGQGRKQ DATA SEQUENCE VLTFTTHVGD SAVAGEGNPI RXAQDPATGE PAPYVHVRAG LEALIDRKSF DATA SEQUENCE YRLXDLGEIE DGWFGLWSSG SFFPLXTVEE LER 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.600 174.600 -0.001 0.000 1.055 10 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 10 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 11 A N 0.858 123.682 122.820 0.007 0.000 2.643 11 A HA 0.613 4.932 4.320 -0.002 0.000 0.295 11 A C -0.538 177.060 177.584 0.022 0.000 1.065 11 A CA -0.173 51.872 52.037 0.014 0.000 0.986 11 A CB 0.235 19.239 19.000 0.007 0.000 1.212 11 A HN 0.357 nan 8.150 nan 0.000 0.516 12 D N -0.406 120.012 120.400 0.030 0.000 2.629 12 D HA 0.560 5.199 4.640 -0.002 0.000 0.250 12 D C 0.673 177.008 176.300 0.058 0.000 1.126 12 D CA 0.347 54.370 54.000 0.037 0.000 0.852 12 D CB 1.755 42.573 40.800 0.031 0.000 1.335 12 D HN 0.285 nan 8.370 nan 0.000 0.518 13 G N 0.984 109.822 108.800 0.062 0.000 2.543 13 G HA2 0.218 4.177 3.960 -0.002 0.000 0.267 13 G HA3 0.218 4.177 3.960 -0.002 0.000 0.267 13 G C 0.804 175.719 174.900 0.025 0.000 1.406 13 G CA -0.400 44.750 45.100 0.084 0.000 1.048 13 G HN 0.433 nan 8.290 nan 0.000 0.548 14 L N -0.848 120.309 121.223 -0.109 0.000 1.955 14 L HA -0.030 4.310 4.340 -0.002 0.000 0.213 14 L C 2.663 179.529 176.870 -0.007 0.000 1.072 14 L CA 1.692 56.373 54.840 -0.264 0.000 0.755 14 L CB -0.741 40.871 42.059 -0.745 0.000 0.888 14 L HN 0.319 nan 8.230 nan 0.000 0.432 15 L N -0.193 121.010 121.223 -0.033 0.000 2.083 15 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 15 L C 2.684 179.554 176.870 0.000 0.000 1.083 15 L CA 1.906 56.740 54.840 -0.010 0.000 0.752 15 L CB -1.921 40.128 42.059 -0.017 0.000 0.899 15 L HN 0.404 nan 8.230 nan 0.000 0.433 16 A N -1.473 121.355 122.820 0.013 0.000 1.902 16 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 16 A C 2.517 180.116 177.584 0.024 0.000 1.181 16 A CA 1.907 53.952 52.037 0.013 0.000 0.623 16 A CB -0.653 18.358 19.000 0.019 0.000 0.818 16 A HN 0.425 nan 8.150 nan 0.000 0.443 17 S N -0.044 115.697 115.700 0.069 0.000 2.368 17 S HA -0.019 4.450 4.470 -0.002 0.000 0.224 17 S C 2.288 176.928 174.600 0.068 0.000 1.029 17 S CA 1.093 59.363 58.200 0.116 0.000 0.988 17 S CB -0.452 62.883 63.200 0.226 0.000 0.838 17 S HN 0.794 nan 8.310 nan 0.000 0.462 18 A N 1.800 124.625 122.820 0.010 0.000 1.972 18 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 18 A C 2.129 179.608 177.584 -0.175 0.000 1.169 18 A CA 1.173 53.050 52.037 -0.268 0.000 0.635 18 A CB -0.397 18.411 19.000 -0.319 0.000 0.810 18 A HN 0.393 nan 8.150 nan 0.000 0.446 19 R N -0.800 119.646 120.500 -0.089 0.000 2.148 19 R HA 0.022 4.361 4.340 -0.002 0.000 0.223 19 R C 2.328 178.593 176.300 -0.059 0.000 1.088 19 R CA 0.943 57.001 56.100 -0.071 0.000 0.985 19 R CB -0.310 29.963 30.300 -0.045 0.000 0.880 19 R HN 0.507 nan 8.270 nan 0.000 0.451 20 A N 1.124 123.918 122.820 -0.044 0.000 2.014 20 A HA 0.022 4.342 4.320 -0.002 0.000 0.218 20 A C 1.110 178.666 177.584 -0.047 0.000 1.163 20 A CA 0.527 52.543 52.037 -0.035 0.000 0.652 20 A CB -0.127 18.864 19.000 -0.015 0.000 0.808 20 A HN 0.090 nan 8.150 nan 0.000 0.449 21 I N 0.444 120.974 120.570 -0.067 0.000 2.581 21 I HA 0.215 4.384 4.170 -0.002 0.000 0.288 21 I C -0.097 175.975 176.117 -0.075 0.000 1.047 21 I CA -0.186 61.072 61.300 -0.070 0.000 1.374 21 I CB 1.110 39.044 38.000 -0.110 0.000 1.423 21 I HN 0.236 nan 8.210 nan 0.000 0.549 22 K N 3.553 123.927 120.400 -0.044 0.000 2.740 22 K HA 0.558 4.877 4.320 -0.002 0.000 0.246 22 K C -1.366 175.231 176.600 -0.005 0.000 1.021 22 K CA -0.504 55.762 56.287 -0.034 0.000 1.021 22 K CB 1.387 33.871 32.500 -0.028 0.000 1.233 22 K HN 0.398 nan 8.250 nan 0.000 0.497 23 S N 1.683 117.376 115.700 -0.011 0.000 2.557 23 S HA 0.292 4.761 4.470 -0.002 0.000 0.291 23 S C 0.073 174.673 174.600 -0.001 0.000 1.116 23 S CA -0.815 57.394 58.200 0.016 0.000 0.992 23 S CB 1.731 64.951 63.200 0.034 0.000 1.028 23 S HN 0.560 nan 8.310 nan 0.000 0.484 24 K N 1.389 121.795 120.400 0.011 0.000 2.404 24 K HA 0.385 4.705 4.320 -0.002 0.000 0.194 24 K C 0.797 177.398 176.600 0.001 0.000 1.023 24 K CA 0.042 56.329 56.287 0.001 0.000 1.094 24 K CB 0.522 33.026 32.500 0.007 0.000 0.841 24 K HN 0.752 nan 8.250 nan 0.000 0.523 25 G N 0.967 109.773 108.800 0.010 0.000 2.315 25 G HA2 0.068 4.027 3.960 -0.002 0.000 0.294 25 G HA3 0.068 4.027 3.960 -0.002 0.000 0.294 25 G C -3.155 171.764 174.900 0.031 0.000 1.300 25 G CA -1.156 43.950 45.100 0.010 0.000 0.843 25 G HN -0.259 nan 8.290 nan 0.000 0.527 26 P HA 0.457 nan 4.420 nan 0.000 0.267 26 P C 0.132 177.460 177.300 0.047 0.000 1.209 26 P CA 0.368 63.499 63.100 0.052 0.000 0.763 26 P CB 1.009 32.732 31.700 0.039 0.000 0.816 27 A N 6.178 129.040 122.820 0.070 0.000 2.322 27 A HA 0.481 4.800 4.320 -0.002 0.000 0.269 27 A C -1.847 175.652 177.584 -0.142 0.000 1.094 27 A CA -1.433 50.630 52.037 0.043 0.000 0.807 27 A CB -0.467 18.667 19.000 0.223 0.000 1.047 27 A HN 0.427 nan 8.150 nan 0.000 0.487 28 P HA 0.125 nan 4.420 nan 0.000 0.220 28 P C 0.866 177.621 177.300 -0.907 0.000 1.806 28 P CA -0.097 62.725 63.100 -0.463 0.000 0.976 28 P CB -0.333 31.148 31.700 -0.364 0.000 1.952 29 V N -2.308 117.232 119.914 -0.623 0.000 2.867 29 V HA -0.177 3.942 4.120 -0.002 0.000 0.260 29 V C 1.662 177.465 176.094 -0.485 0.000 1.099 29 V CA 1.244 63.194 62.300 -0.583 0.000 1.122 29 V CB -1.689 30.035 31.823 -0.164 0.000 0.708 29 V HN 0.382 nan 8.190 nan 0.000 0.490 30 H N -0.184 118.707 119.070 -0.298 0.000 2.547 30 H HA 0.305 4.860 4.556 -0.001 0.000 0.266 30 H C 1.861 177.071 175.328 -0.197 0.000 0.988 30 H CA 0.772 56.718 56.048 -0.170 0.000 1.147 30 H CB 0.461 30.163 29.762 -0.100 0.000 1.365 30 H HN 0.445 nan 8.280 nan 0.000 0.589 31 L N -0.411 120.616 121.223 -0.328 0.000 2.418 31 L HA -0.018 4.321 4.340 -0.002 0.000 0.218 31 L C 0.220 177.094 176.870 0.006 0.000 1.125 31 L CA 0.265 54.967 54.840 -0.231 0.000 0.835 31 L CB 0.099 41.952 42.059 -0.343 0.000 0.953 31 L HN 0.188 nan 8.230 nan 0.000 0.454 32 W N -0.126 121.180 121.300 0.010 0.000 2.529 32 W HA 0.344 5.005 4.660 0.001 0.000 0.321 32 W C -0.006 176.497 176.519 -0.026 0.000 1.047 32 W CA -1.185 56.157 57.345 -0.005 0.000 1.216 32 W CB 0.521 29.980 29.460 -0.003 0.000 1.357 32 W HN -0.164 nan 8.180 nan 0.000 0.489 33 N N 3.384 122.206 118.700 0.205 0.000 2.679 33 N HA 0.215 4.954 4.740 -0.002 0.000 0.302 33 N C -2.441 173.109 175.510 0.066 0.000 1.941 33 N CA -1.170 51.934 53.050 0.090 0.000 0.875 33 N CB 0.521 39.043 38.487 0.058 0.000 1.278 33 N HN 0.039 nan 8.380 nan 0.000 0.490 34 P HA 0.372 nan 4.420 nan 0.000 0.274 34 P C -2.838 174.490 177.300 0.045 0.000 1.246 34 P CA -1.009 62.115 63.100 0.039 0.000 0.795 34 P CB 0.263 31.977 31.700 0.024 0.000 1.006 35 P HA 0.140 nan 4.420 nan 0.000 0.277 35 P C -0.510 176.861 177.300 0.119 0.000 1.240 35 P CA -0.375 62.768 63.100 0.072 0.000 0.798 35 P CB 0.286 32.015 31.700 0.049 0.000 0.979 36 F N 3.005 122.945 119.950 -0.016 0.000 2.533 36 F HA 0.106 4.633 4.527 -0.001 0.000 0.378 36 F C 0.633 176.450 175.800 0.029 0.000 1.070 36 F CA -0.100 57.903 58.000 0.006 0.000 1.172 36 F CB -0.345 38.658 39.000 0.005 0.000 1.085 36 F HN 0.186 nan 8.300 nan 0.000 0.552 37 N N 4.003 122.474 118.700 -0.383 0.000 2.276 37 N HA 0.396 5.136 4.740 -0.002 0.000 0.212 37 N C 0.081 175.225 175.510 -0.610 0.000 1.127 37 N CA 0.421 53.233 53.050 -0.396 0.000 0.834 37 N CB 0.459 38.841 38.487 -0.175 0.000 1.014 37 N HN 0.907 nan 8.380 nan 0.000 0.491 38 G N -0.192 107.791 108.800 -1.362 0.000 2.541 38 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.686 38 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.686 38 G C -1.870 172.775 174.900 -0.424 0.000 1.286 38 G CA -1.007 43.572 45.100 -0.870 0.000 0.894 38 G HN 0.057 nan 8.290 nan 0.000 0.575 39 D N 0.278 120.641 120.400 -0.062 0.000 2.210 39 D HA 0.547 5.186 4.640 -0.002 0.000 0.249 39 D C 1.072 177.369 176.300 -0.006 0.000 1.062 39 D CA 0.234 54.265 54.000 0.052 0.000 0.891 39 D CB 1.716 42.575 40.800 0.098 0.000 1.186 39 D HN 0.720 nan 8.370 nan 0.000 0.432 40 I N -1.709 118.865 120.570 0.006 0.000 2.793 40 I HA 0.439 4.608 4.170 -0.002 0.000 0.313 40 I C 0.351 176.460 176.117 -0.012 0.000 0.998 40 I CA -0.874 60.433 61.300 0.013 0.000 1.140 40 I CB 1.486 39.523 38.000 0.061 0.000 1.327 40 I HN 0.044 nan 8.210 nan 0.000 0.491 44 I N 4.731 125.036 120.570 -0.442 0.000 2.291 44 I HA 0.334 4.504 4.170 -0.002 0.000 0.292 44 I C 0.978 176.986 176.117 -0.181 0.000 1.064 44 I CA -0.456 60.560 61.300 -0.473 0.000 1.269 44 I CB 1.329 38.897 38.000 -0.720 0.000 1.418 44 I HN 0.703 nan 8.210 nan 0.000 0.485 45 A N 6.164 129.006 122.820 0.036 0.000 2.386 45 A HA 0.156 4.475 4.320 -0.002 0.000 0.246 45 A C 1.587 179.161 177.584 -0.015 0.000 1.089 45 A CA -0.175 51.895 52.037 0.054 0.000 0.790 45 A CB 0.215 19.370 19.000 0.259 0.000 1.042 45 A HN 0.880 nan 8.150 nan 0.000 0.497 46 R N -0.137 120.345 120.500 -0.029 0.000 2.139 46 R HA -0.196 4.143 4.340 -0.002 0.000 0.243 46 R C 0.856 177.128 176.300 -0.047 0.000 1.145 46 R CA 2.118 58.194 56.100 -0.041 0.000 0.976 46 R CB -0.114 30.165 30.300 -0.035 0.000 0.866 46 R HN 0.911 nan 8.270 nan 0.000 0.449 47 D N -2.051 118.336 120.400 -0.022 0.000 2.339 47 D HA 0.067 4.707 4.640 -0.002 0.000 0.217 47 D C 1.028 177.257 176.300 -0.117 0.000 1.050 47 D CA 0.800 54.773 54.000 -0.045 0.000 0.856 47 D CB 0.450 41.253 40.800 0.004 0.000 0.922 47 D HN 0.351 nan 8.370 nan 0.000 0.518 48 G N -0.505 108.222 108.800 -0.121 0.000 2.194 48 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.236 48 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.236 48 G C 0.384 175.404 174.900 0.200 0.000 0.987 48 G CA 0.194 45.150 45.100 -0.239 0.000 0.635 48 G HN 0.439 nan 8.290 nan 0.000 0.520 49 T N 1.168 115.821 114.554 0.165 0.000 2.851 49 T HA 0.421 4.771 4.350 -0.002 0.000 0.298 49 T C -0.226 174.633 174.700 0.264 0.000 0.977 49 T CA 0.190 62.392 62.100 0.170 0.000 1.126 49 T CB 0.689 69.549 68.868 -0.014 0.000 0.916 49 T HN 0.264 nan 8.240 nan 0.000 0.529 50 W N 3.140 124.403 121.300 -0.061 0.000 2.365 50 W HA 0.572 5.231 4.660 -0.002 0.000 0.316 50 W C -0.651 175.797 176.519 -0.119 0.000 1.164 50 W CA -0.977 56.372 57.345 0.007 0.000 1.204 50 W CB 0.238 29.719 29.460 0.035 0.000 1.213 50 W HN 0.485 nan 8.180 nan 0.000 0.539 51 F N 3.051 123.109 119.950 0.179 0.000 2.495 51 F HA 0.311 4.837 4.527 -0.002 0.000 0.327 51 F C -0.679 175.225 175.800 0.173 0.000 1.103 51 F CA -1.304 56.779 58.000 0.138 0.000 0.949 51 F CB 1.357 40.383 39.000 0.043 0.000 1.142 51 F HN 0.142 nan 8.300 nan 0.000 0.457 52 Y N 2.879 123.300 120.300 0.201 0.000 2.331 52 Y HA 0.318 4.866 4.550 -0.002 0.000 0.334 52 Y C 0.130 176.091 175.900 0.101 0.000 0.960 52 Y CA -1.179 56.991 58.100 0.117 0.000 1.130 52 Y CB 1.121 39.635 38.460 0.090 0.000 1.164 52 Y HN 0.769 nan 8.280 nan 0.000 0.458 53 Q N 4.357 123.907 119.800 -0.417 0.000 2.461 53 Q HA -0.270 4.069 4.340 -0.002 0.000 0.273 53 Q C 1.078 177.031 176.000 -0.078 0.000 1.163 53 Q CA 1.291 56.906 55.803 -0.312 0.000 0.929 53 Q CB -1.592 26.904 28.738 -0.404 0.000 1.334 53 Q HN 1.396 nan 8.270 nan 0.000 0.499 54 G N -1.984 106.831 108.800 0.026 0.000 2.176 54 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.253 54 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.253 54 G C 0.119 175.178 174.900 0.265 0.000 0.979 54 G CA 0.293 45.447 45.100 0.091 0.000 0.641 54 G HN 0.337 nan 8.290 nan 0.000 0.530 55 T N 3.635 118.348 114.554 0.265 0.000 2.797 55 T HA 0.611 4.960 4.350 -0.002 0.000 0.279 55 T C -2.253 172.543 174.700 0.160 0.000 0.991 55 T CA -0.940 61.296 62.100 0.227 0.000 0.979 55 T CB 2.868 71.824 68.868 0.146 0.000 0.943 55 T HN 0.160 nan 8.240 nan 0.000 0.444 56 P HA 0.309 nan 4.420 nan 0.000 0.272 56 P C -0.744 176.481 177.300 -0.125 0.000 1.230 56 P CA -0.410 62.445 63.100 -0.409 0.000 0.788 56 P CB 0.780 32.183 31.700 -0.495 0.000 0.949 57 I N 2.241 122.748 120.570 -0.106 0.000 2.330 57 I HA 0.191 4.360 4.170 -0.002 0.000 0.286 57 I C 0.737 176.828 176.117 -0.043 0.000 1.025 57 I CA -0.370 60.918 61.300 -0.020 0.000 1.197 57 I CB 0.516 38.539 38.000 0.039 0.000 1.358 57 I HN 0.217 nan 8.210 nan 0.000 0.467 58 N N 7.495 126.174 118.700 -0.035 0.000 3.234 58 N HA 0.227 4.966 4.740 -0.002 0.000 0.272 58 N C -0.589 174.903 175.510 -0.029 0.000 1.254 58 N CA -0.263 52.769 53.050 -0.030 0.000 1.087 58 N CB 0.202 38.675 38.487 -0.022 0.000 1.356 58 N HN 0.513 nan 8.380 nan 0.000 0.511 59 R N 2.819 123.293 120.500 -0.043 0.000 2.921 59 R HA 0.264 4.603 4.340 -0.002 0.000 0.269 59 R C -2.050 174.198 176.300 -0.088 0.000 1.696 59 R CA -1.107 54.960 56.100 -0.056 0.000 1.161 59 R CB 0.940 31.206 30.300 -0.055 0.000 1.337 59 R HN 0.205 nan 8.270 nan 0.000 0.496 60 P HA -0.105 nan 4.420 nan 0.000 0.218 60 P C 0.537 177.755 177.300 -0.137 0.000 1.148 60 P CA 0.905 63.943 63.100 -0.103 0.000 0.822 60 P CB 0.162 31.823 31.700 -0.064 0.000 0.784 64 R N -0.009 120.314 120.500 -0.295 0.000 2.092 64 R HA -0.029 4.310 4.340 -0.002 0.000 0.231 64 R C 2.137 178.348 176.300 -0.148 0.000 1.119 64 R CA 1.776 57.764 56.100 -0.186 0.000 0.970 64 R CB -0.155 30.055 30.300 -0.149 0.000 0.864 64 R HN 0.404 nan 8.270 nan 0.000 0.440 65 L N -0.113 120.977 121.223 -0.221 0.000 1.994 65 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 65 L C 1.768 178.523 176.870 -0.190 0.000 1.071 65 L CA 1.783 56.478 54.840 -0.242 0.000 0.745 65 L CB -0.427 41.400 42.059 -0.387 0.000 0.892 65 L HN 0.001 nan 8.230 nan 0.000 0.431 66 F N -0.781 119.077 119.950 -0.154 0.000 2.234 66 F HA -0.117 4.408 4.527 -0.002 0.000 0.299 66 F C 2.661 178.524 175.800 0.105 0.000 1.087 66 F CA 1.294 59.270 58.000 -0.040 0.000 1.340 66 F CB -1.037 37.893 39.000 -0.115 0.000 1.031 66 F HN 0.023 nan 8.300 nan 0.000 0.500 67 S N -0.496 115.312 115.700 0.179 0.000 2.423 67 S HA -0.165 4.304 4.470 -0.002 0.000 0.231 67 S C 2.272 177.064 174.600 0.320 0.000 1.014 67 S CA 1.199 59.613 58.200 0.356 0.000 0.965 67 S CB -0.577 62.829 63.200 0.344 0.000 0.785 67 S HN 0.506 nan 8.310 nan 0.000 0.495 68 S N 2.143 117.957 115.700 0.191 0.000 2.442 68 S HA -0.066 4.403 4.470 -0.002 0.000 0.236 68 S C 1.360 176.086 174.600 0.209 0.000 1.007 68 S CA 0.963 59.261 58.200 0.163 0.000 0.965 68 S CB -0.786 62.467 63.200 0.088 0.000 0.773 68 S HN 0.740 nan 8.310 nan 0.000 0.504 69 I N -1.734 118.995 120.570 0.264 0.000 3.877 69 I HA 0.486 4.655 4.170 -0.002 0.000 0.332 69 I C -0.203 176.094 176.117 0.299 0.000 1.525 69 I CA -0.752 60.723 61.300 0.292 0.000 1.146 69 I CB -0.018 38.174 38.000 0.319 0.000 1.137 69 I HN 0.037 nan 8.210 nan 0.000 0.424 70 L N 2.627 124.032 121.223 0.303 0.000 2.416 70 L HA 0.313 4.652 4.340 -0.002 0.000 0.272 70 L C 0.168 177.186 176.870 0.246 0.000 1.161 70 L CA 0.436 55.448 54.840 0.287 0.000 0.845 70 L CB 0.762 42.981 42.059 0.267 0.000 1.119 70 L HN 0.330 nan 8.230 nan 0.000 0.464 71 K N 4.117 124.665 120.400 0.247 0.000 2.468 71 K HA 0.409 4.728 4.320 -0.002 0.000 0.252 71 K C -1.115 175.615 176.600 0.217 0.000 0.932 71 K CA -0.847 55.532 56.287 0.153 0.000 0.794 71 K CB 1.750 34.255 32.500 0.007 0.000 1.241 71 K HN 0.473 nan 8.250 nan 0.000 0.428 72 R N 3.110 123.705 120.500 0.158 0.000 2.346 72 R HA 0.236 4.575 4.340 -0.002 0.000 0.311 72 R C -1.067 175.249 176.300 0.028 0.000 0.983 72 R CA -0.285 55.792 56.100 -0.039 0.000 0.880 72 R CB 1.114 31.367 30.300 -0.078 0.000 1.100 72 R HN 0.665 nan 8.270 nan 0.000 0.453 73 E N 3.584 123.787 120.200 0.004 0.000 2.224 73 E HA 0.151 4.500 4.350 -0.002 0.000 0.265 73 E C -0.426 176.145 176.600 -0.048 0.000 0.878 73 E CA -0.655 55.754 56.400 0.014 0.000 0.759 73 E CB 1.996 31.695 29.700 -0.002 0.000 1.164 73 E HN 0.697 nan 8.360 nan 0.000 0.414 74 E N 1.707 121.872 120.200 -0.059 0.000 3.287 74 E HA -0.303 4.046 4.350 -0.002 0.000 0.405 74 E C -0.316 176.194 176.600 -0.150 0.000 1.541 74 E CA 1.708 58.059 56.400 -0.082 0.000 1.405 74 E CB -0.510 29.152 29.700 -0.064 0.000 1.576 74 E HN 0.520 nan 8.360 nan 0.000 0.474 75 D N 1.252 121.552 120.400 -0.167 0.000 2.593 75 D HA 0.264 4.903 4.640 -0.002 0.000 0.241 75 D C -0.300 175.805 176.300 -0.324 0.000 1.257 75 D CA 0.154 54.017 54.000 -0.227 0.000 0.828 75 D CB 0.355 41.083 40.800 -0.119 0.000 1.049 75 D HN 0.089 nan 8.370 nan 0.000 0.490 76 R N -0.433 119.830 120.500 -0.395 0.000 2.902 76 R HA 0.677 5.016 4.340 -0.002 0.000 0.258 76 R C -0.828 175.033 176.300 -0.732 0.000 1.071 76 R CA -0.741 55.104 56.100 -0.424 0.000 1.024 76 R CB 1.544 31.700 30.300 -0.240 0.000 1.184 76 R HN -0.142 nan 8.270 nan 0.000 0.492 77 F N 0.399 120.117 119.950 -0.388 0.000 2.551 77 F HA 0.493 5.019 4.527 -0.002 0.000 0.316 77 F C -0.740 174.694 175.800 -0.610 0.000 1.089 77 F CA -0.652 57.159 58.000 -0.315 0.000 0.915 77 F CB 1.406 40.272 39.000 -0.223 0.000 1.186 77 F HN 0.294 nan 8.300 nan 0.000 0.456 78 Y N 1.509 121.915 120.300 0.177 0.000 2.605 78 Y HA 0.692 5.241 4.550 -0.002 0.000 0.343 78 Y C -0.803 175.197 175.900 0.165 0.000 1.036 78 Y CA -1.301 56.890 58.100 0.151 0.000 1.065 78 Y CB 1.726 40.262 38.460 0.126 0.000 1.288 78 Y HN 0.272 nan 8.280 nan 0.000 0.481 79 L N 2.787 124.203 121.223 0.321 0.000 2.287 79 L HA 0.739 5.078 4.340 -0.002 0.000 0.287 79 L C -1.133 175.912 176.870 0.291 0.000 1.022 79 L CA -0.909 54.111 54.840 0.300 0.000 0.814 79 L CB 1.190 43.415 42.059 0.276 0.000 1.217 79 L HN 0.293 nan 8.230 nan 0.000 0.420 80 V N 1.591 121.681 119.914 0.292 0.000 2.577 80 V HA 0.559 4.678 4.120 -0.002 0.000 0.303 80 V C 0.196 176.490 176.094 0.333 0.000 1.042 80 V CA -0.489 61.979 62.300 0.281 0.000 0.872 80 V CB 2.098 34.082 31.823 0.269 0.000 0.998 80 V HN 0.906 nan 8.190 nan 0.000 0.423 81 T N 2.108 116.747 114.554 0.141 0.000 2.905 81 T HA 0.544 4.893 4.350 -0.002 0.000 0.283 81 T C -2.243 172.170 174.700 -0.479 0.000 1.031 81 T CA -2.199 59.794 62.100 -0.177 0.000 1.002 81 T CB 2.119 70.887 68.868 -0.166 0.000 1.200 81 T HN 0.340 nan 8.240 nan 0.000 0.560 82 P HA -0.009 nan 4.420 nan 0.000 0.221 82 P C 1.424 178.506 177.300 -0.362 0.000 1.145 82 P CA 0.730 63.257 63.100 -0.955 0.000 0.795 82 P CB -0.180 30.939 31.700 -0.969 0.000 0.775 83 V N -4.640 115.121 119.914 -0.256 0.000 3.570 83 V HA 0.280 4.399 4.120 -0.002 0.000 0.257 83 V C 0.713 176.768 176.094 -0.065 0.000 1.272 83 V CA 0.156 62.378 62.300 -0.130 0.000 1.079 83 V CB -0.254 31.500 31.823 -0.113 0.000 0.829 83 V HN -0.055 nan 8.190 nan 0.000 0.454 84 E N 0.940 121.111 120.200 -0.048 0.000 2.340 84 E HA 0.590 4.939 4.350 -0.002 0.000 0.273 84 E C -1.183 175.451 176.600 0.057 0.000 0.891 84 E CA -0.822 55.580 56.400 0.003 0.000 0.757 84 E CB 2.326 32.028 29.700 0.004 0.000 1.231 84 E HN 0.377 nan 8.360 nan 0.000 0.439 85 K N 3.320 123.773 120.400 0.087 0.000 2.507 85 K HA 0.477 4.796 4.320 -0.002 0.000 0.252 85 K C -1.558 175.170 176.600 0.213 0.000 0.943 85 K CA -0.758 55.632 56.287 0.171 0.000 0.808 85 K CB 1.583 34.177 32.500 0.157 0.000 1.142 85 K HN 0.308 nan 8.250 nan 0.000 0.426 86 V N 0.412 120.485 119.914 0.265 0.000 2.680 86 V HA 0.801 4.920 4.120 -0.002 0.000 0.309 86 V C 0.206 176.528 176.094 0.379 0.000 1.052 86 V CA -0.775 61.663 62.300 0.230 0.000 0.908 86 V CB 1.590 33.467 31.823 0.090 0.000 1.001 86 V HN 0.796 nan 8.190 nan 0.000 0.431 87 G N 3.659 112.692 108.800 0.388 0.000 2.390 87 G HA2 0.620 4.580 3.960 -0.002 0.000 0.270 87 G HA3 0.620 4.580 3.960 -0.002 0.000 0.270 87 G C -0.418 174.470 174.900 -0.020 0.000 1.211 87 G CA -0.373 44.800 45.100 0.121 0.000 0.842 87 G HN 1.362 nan 8.290 nan 0.000 0.519 88 I N -0.915 119.574 120.570 -0.134 0.000 3.067 88 I HA 0.746 4.915 4.170 -0.002 0.000 0.312 88 I C -0.289 175.729 176.117 -0.164 0.000 1.073 88 I CA -1.579 59.632 61.300 -0.148 0.000 1.016 88 I CB 2.289 40.155 38.000 -0.223 0.000 1.227 88 I HN 0.252 nan 8.210 nan 0.000 0.456 89 R N 2.102 122.494 120.500 -0.180 0.000 2.346 89 R HA 0.732 5.071 4.340 -0.002 0.000 0.311 89 R C -1.468 174.687 176.300 -0.241 0.000 0.983 89 R CA -0.712 55.291 56.100 -0.160 0.000 0.880 89 R CB 2.047 32.264 30.300 -0.138 0.000 1.100 89 R HN 0.571 nan 8.270 nan 0.000 0.453 90 V N 3.569 123.352 119.914 -0.218 0.000 2.483 90 V HA 0.081 4.200 4.120 -0.002 0.000 0.297 90 V C -0.004 175.968 176.094 -0.203 0.000 1.027 90 V CA -0.613 61.485 62.300 -0.338 0.000 0.855 90 V CB 1.681 33.097 31.823 -0.679 0.000 0.995 90 V HN 0.767 nan 8.190 nan 0.000 0.424 91 D N 1.926 122.218 120.400 -0.180 0.000 2.097 91 D HA -0.078 4.561 4.640 -0.002 0.000 0.197 91 D C 0.994 177.246 176.300 -0.079 0.000 0.984 91 D CA 1.708 55.639 54.000 -0.114 0.000 0.826 91 D CB 0.512 41.250 40.800 -0.103 0.000 0.973 91 D HN 0.729 nan 8.370 nan 0.000 0.460 92 D N -1.356 118.992 120.400 -0.087 0.000 2.979 92 D HA 0.347 4.986 4.640 -0.002 0.000 0.184 92 D C -0.766 175.508 176.300 -0.043 0.000 1.417 92 D CA 0.123 54.115 54.000 -0.013 0.000 1.527 92 D CB 0.122 40.949 40.800 0.045 0.000 1.199 92 D HN -0.024 nan 8.370 nan 0.000 0.198 93 A N 0.458 123.272 122.820 -0.010 0.000 2.320 93 A HA 0.602 4.921 4.320 -0.002 0.000 0.334 93 A C -1.990 175.435 177.584 -0.266 0.000 1.147 93 A CA -1.038 50.961 52.037 -0.063 0.000 0.820 93 A CB 1.386 20.496 19.000 0.184 0.000 1.218 93 A HN 0.278 nan 8.150 nan 0.000 0.482 94 P HA 0.015 nan 4.420 nan 0.000 0.226 94 P C -0.355 176.591 177.300 -0.591 0.000 1.153 94 P CA 1.182 63.843 63.100 -0.732 0.000 0.777 94 P CB -0.025 31.072 31.700 -1.004 0.000 0.794 95 F N -1.751 118.253 119.950 0.091 0.000 2.603 95 F HA 0.414 4.940 4.527 -0.002 0.000 0.317 95 F C -0.065 175.793 175.800 0.096 0.000 1.066 95 F CA -1.445 56.690 58.000 0.225 0.000 0.941 95 F CB 1.522 40.641 39.000 0.198 0.000 1.291 95 F HN -0.502 nan 8.300 nan 0.000 0.472 96 V N 1.764 121.855 119.914 0.295 0.000 2.448 96 V HA 0.705 4.824 4.120 -0.002 0.000 0.295 96 V C -0.279 175.927 176.094 0.187 0.000 1.025 96 V CA -1.076 61.282 62.300 0.097 0.000 0.859 96 V CB 1.484 33.237 31.823 -0.116 0.000 0.988 96 V HN 0.902 nan 8.190 nan 0.000 0.431 97 A N 4.185 127.079 122.820 0.124 0.000 2.396 97 A HA 0.490 4.809 4.320 -0.002 0.000 0.279 97 A C 0.765 178.446 177.584 0.162 0.000 1.165 97 A CA 0.153 52.283 52.037 0.155 0.000 0.824 97 A CB 0.579 19.666 19.000 0.144 0.000 1.100 97 A HN 1.424 nan 8.150 nan 0.000 0.516 98 V N -0.803 119.207 119.914 0.161 0.000 3.643 98 V HA 0.327 4.446 4.120 -0.002 0.000 0.280 98 V C 0.070 176.232 176.094 0.113 0.000 1.351 98 V CA 0.639 63.016 62.300 0.128 0.000 1.073 98 V CB -0.233 31.662 31.823 0.120 0.000 0.863 98 V HN 0.660 nan 8.190 nan 0.000 0.436 99 D N -0.816 119.657 120.400 0.123 0.000 2.753 99 D HA 0.624 5.263 4.640 -0.002 0.000 0.224 99 D C -1.541 174.769 176.300 0.017 0.000 1.213 99 D CA -0.141 53.898 54.000 0.064 0.000 0.833 99 D CB 2.839 43.662 40.800 0.039 0.000 1.607 99 D HN 0.077 nan 8.370 nan 0.000 0.463 100 V N 1.825 121.680 119.914 -0.099 0.000 2.760 100 V HA 0.716 4.835 4.120 -0.002 0.000 0.309 100 V C -1.432 174.527 176.094 -0.226 0.000 1.077 100 V CA -0.398 61.693 62.300 -0.349 0.000 0.910 100 V CB 2.019 33.489 31.823 -0.588 0.000 1.008 100 V HN 0.566 nan 8.190 nan 0.000 0.424 101 E N 3.270 123.329 120.200 -0.234 0.000 2.248 101 E HA 0.708 5.058 4.350 -0.002 0.000 0.267 101 E C -1.152 175.369 176.600 -0.133 0.000 0.877 101 E CA -0.415 55.906 56.400 -0.133 0.000 0.759 101 E CB 2.313 31.964 29.700 -0.081 0.000 1.182 101 E HN 0.694 nan 8.360 nan 0.000 0.418 102 V N 1.057 120.921 119.914 -0.084 0.000 2.612 102 V HA 0.935 5.054 4.120 -0.002 0.000 0.301 102 V C -0.070 176.009 176.094 -0.026 0.000 1.046 102 V CA -0.886 61.382 62.300 -0.053 0.000 0.946 102 V CB 1.342 33.148 31.823 -0.028 0.000 1.003 102 V HN 0.737 nan 8.190 nan 0.000 0.459 103 A N 2.122 124.936 122.820 -0.010 0.000 2.498 103 A HA 1.000 5.319 4.320 -0.002 0.000 0.298 103 A C 0.319 177.908 177.584 0.008 0.000 1.075 103 A CA -0.072 51.964 52.037 -0.001 0.000 0.714 103 A CB 1.333 20.333 19.000 0.001 0.000 1.299 103 A HN 2.432 nan 8.150 nan 0.000 0.407 104 G N -0.214 108.588 108.800 0.004 0.000 2.752 104 G HA2 0.222 4.181 3.960 -0.002 0.000 0.234 104 G HA3 0.222 4.181 3.960 -0.002 0.000 0.234 104 G C -0.398 174.502 174.900 0.001 0.000 1.367 104 G CA 0.556 45.657 45.100 0.001 0.000 0.879 104 G HN 1.561 nan 8.290 nan 0.000 0.563 105 Q N -0.551 119.242 119.800 -0.011 0.000 2.359 105 Q HA 0.615 4.955 4.340 -0.002 0.000 0.274 105 Q C 0.943 176.917 176.000 -0.045 0.000 1.074 105 Q CA 1.370 57.161 55.803 -0.019 0.000 0.810 105 Q CB 1.363 30.086 28.738 -0.026 0.000 1.342 105 Q HN 2.621 nan 8.270 nan 0.000 0.427 106 G N 2.839 111.616 108.800 -0.039 0.000 2.660 106 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.321 106 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.321 106 G C 0.568 175.357 174.900 -0.184 0.000 1.246 106 G CA 0.715 45.762 45.100 -0.088 0.000 1.000 106 G HN 0.686 nan 8.290 nan 0.000 0.550 107 R N 0.639 120.890 120.500 -0.414 0.000 2.275 107 R HA 0.176 4.515 4.340 -0.002 0.000 0.199 107 R C 2.136 178.179 176.300 -0.430 0.000 0.989 107 R CA 1.056 56.639 56.100 -0.863 0.000 1.016 107 R CB -0.016 29.516 30.300 -1.280 0.000 0.918 107 R HN 0.450 nan 8.270 nan 0.000 0.473 108 K N 1.054 121.330 120.400 -0.207 0.000 2.404 108 K HA -0.011 4.308 4.320 -0.002 0.000 0.194 108 K C 0.393 176.997 176.600 0.008 0.000 1.023 108 K CA -0.055 56.184 56.287 -0.079 0.000 1.094 108 K CB 0.350 32.806 32.500 -0.073 0.000 0.841 108 K HN 0.223 nan 8.250 nan 0.000 0.523 109 Q N 0.908 120.732 119.800 0.039 0.000 2.421 109 Q HA 0.153 4.492 4.340 -0.002 0.000 0.255 109 Q C -0.710 175.359 176.000 0.116 0.000 1.013 109 Q CA -0.117 55.730 55.803 0.074 0.000 0.895 109 Q CB 0.985 29.774 28.738 0.085 0.000 1.271 109 Q HN -0.167 nan 8.270 nan 0.000 0.460 110 V N 4.183 124.145 119.914 0.080 0.000 2.487 110 V HA 0.375 4.494 4.120 -0.002 0.000 0.298 110 V C -0.358 175.760 176.094 0.040 0.000 1.028 110 V CA -0.789 61.562 62.300 0.085 0.000 0.860 110 V CB 1.539 33.402 31.823 0.066 0.000 0.991 110 V HN 0.735 nan 8.190 nan 0.000 0.427 111 L N 3.998 125.248 121.223 0.045 0.000 2.280 111 L HA 0.546 4.886 4.340 -0.002 0.000 0.287 111 L C 0.032 176.855 176.870 -0.079 0.000 1.023 111 L CA -0.137 54.656 54.840 -0.077 0.000 0.819 111 L CB 1.670 43.684 42.059 -0.075 0.000 1.212 111 L HN 0.583 nan 8.230 nan 0.000 0.420 112 T N 3.197 117.658 114.554 -0.156 0.000 2.756 112 T HA 0.520 4.869 4.350 -0.002 0.000 0.290 112 T C -0.400 174.196 174.700 -0.174 0.000 0.985 112 T CA -0.221 61.840 62.100 -0.066 0.000 0.955 112 T CB 0.417 69.272 68.868 -0.022 0.000 0.930 112 T HN 0.068 nan 8.240 nan 0.000 0.451 113 F N 1.682 121.631 119.950 -0.003 0.000 2.397 113 F HA 0.508 5.034 4.527 -0.002 0.000 0.331 113 F C 1.128 176.919 175.800 -0.014 0.000 1.090 113 F CA -0.661 57.337 58.000 -0.003 0.000 1.065 113 F CB 1.596 40.593 39.000 -0.004 0.000 1.184 113 F HN 0.320 nan 8.300 nan 0.000 0.499 114 T N 0.915 115.572 114.554 0.172 0.000 2.807 114 T HA 0.440 4.789 4.350 -0.002 0.000 0.279 114 T C -0.032 174.731 174.700 0.105 0.000 0.993 114 T CA -0.849 61.304 62.100 0.089 0.000 0.970 114 T CB 1.334 70.229 68.868 0.046 0.000 0.950 114 T HN 0.700 nan 8.240 nan 0.000 0.441 115 T N -0.686 113.891 114.554 0.039 0.000 2.862 115 T HA 0.246 4.595 4.350 -0.002 0.000 0.276 115 T C 1.435 176.201 174.700 0.110 0.000 0.974 115 T CA -0.659 61.483 62.100 0.070 0.000 0.966 115 T CB 0.602 69.407 68.868 -0.104 0.000 1.072 115 T HN 0.768 nan 8.240 nan 0.000 0.538 116 H N 0.294 119.405 119.070 0.068 0.000 2.559 116 H HA 0.057 4.612 4.556 -0.001 0.000 0.273 116 H C 1.256 176.617 175.328 0.056 0.000 1.000 116 H CA 1.228 57.321 56.048 0.076 0.000 1.195 116 H CB -0.776 29.054 29.762 0.113 0.000 1.368 116 H HN 0.481 nan 8.280 nan 0.000 0.592 117 V N -3.664 116.068 119.914 -0.303 0.000 3.319 117 V HA 0.575 4.694 4.120 -0.002 0.000 0.317 117 V C 1.468 177.465 176.094 -0.163 0.000 1.411 117 V CA 0.164 62.297 62.300 -0.278 0.000 1.112 117 V CB 0.088 31.744 31.823 -0.278 0.000 1.031 117 V HN 0.589 nan 8.190 nan 0.000 0.448 118 G N 0.015 108.745 108.800 -0.115 0.000 2.175 118 G HA2 -0.208 3.752 3.960 -0.002 0.000 0.244 118 G HA3 -0.208 3.752 3.960 -0.002 0.000 0.244 118 G C -0.181 174.664 174.900 -0.092 0.000 0.982 118 G CA 0.179 45.230 45.100 -0.081 0.000 0.641 118 G HN 0.584 nan 8.290 nan 0.000 0.527 119 D N 0.440 120.748 120.400 -0.153 0.000 2.339 119 D HA 0.533 5.172 4.640 -0.002 0.000 0.245 119 D C 0.211 176.453 176.300 -0.096 0.000 1.115 119 D CA 0.594 54.502 54.000 -0.153 0.000 0.917 119 D CB 1.614 42.252 40.800 -0.270 0.000 1.192 119 D HN 0.164 nan 8.370 nan 0.000 0.428 120 S N -0.357 115.307 115.700 -0.059 0.000 2.472 120 S HA 0.680 5.149 4.470 -0.002 0.000 0.303 120 S C -1.145 173.458 174.600 0.005 0.000 1.099 120 S CA -0.608 57.588 58.200 -0.008 0.000 1.077 120 S CB 0.912 64.111 63.200 -0.002 0.000 1.031 120 S HN 0.472 nan 8.310 nan 0.000 0.487 121 A N 4.343 127.201 122.820 0.064 0.000 2.357 121 A HA 0.634 4.953 4.320 -0.002 0.000 0.295 121 A C -0.878 176.796 177.584 0.151 0.000 1.121 121 A CA -0.571 51.512 52.037 0.078 0.000 0.742 121 A CB 1.248 20.271 19.000 0.039 0.000 1.181 121 A HN 0.729 nan 8.150 nan 0.000 0.454 122 V N 2.850 122.832 119.914 0.113 0.000 2.427 122 V HA 0.414 4.533 4.120 -0.002 0.000 0.268 122 V C 1.076 177.252 176.094 0.138 0.000 1.046 122 V CA 0.154 62.528 62.300 0.123 0.000 0.970 122 V CB 0.639 32.513 31.823 0.086 0.000 1.001 122 V HN 1.092 nan 8.190 nan 0.000 0.476 123 A N 4.658 127.592 122.820 0.191 0.000 2.477 123 A HA 0.726 5.045 4.320 -0.002 0.000 0.246 123 A C 0.783 178.435 177.584 0.112 0.000 1.078 123 A CA 0.744 52.844 52.037 0.106 0.000 0.770 123 A CB 0.144 19.246 19.000 0.170 0.000 1.011 123 A HN 1.424 nan 8.150 nan 0.000 0.494 124 G N 0.317 109.162 108.800 0.075 0.000 2.323 124 G HA2 0.288 4.247 3.960 -0.002 0.000 0.291 124 G HA3 0.288 4.247 3.960 -0.002 0.000 0.291 124 G C 0.344 175.441 174.900 0.329 0.000 1.278 124 G CA 0.163 45.442 45.100 0.298 0.000 0.860 124 G HN 0.621 nan 8.290 nan 0.000 0.504 125 E N -0.654 119.724 120.200 0.297 0.000 2.085 125 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 125 E C 2.369 179.019 176.600 0.083 0.000 0.994 125 E CA 1.944 58.465 56.400 0.201 0.000 0.801 125 E CB -0.520 29.245 29.700 0.109 0.000 0.743 125 E HN 0.595 nan 8.360 nan 0.000 0.453 126 G N 0.214 109.049 108.800 0.058 0.000 2.422 126 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.218 126 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.218 126 G C 0.770 175.654 174.900 -0.027 0.000 1.140 126 G CA 0.398 45.502 45.100 0.006 0.000 0.775 126 G HN 0.133 nan 8.290 nan 0.000 0.545 127 N N 1.078 119.797 118.700 0.031 0.000 2.841 127 N HA 0.270 5.009 4.740 -0.002 0.000 0.257 127 N C -3.030 172.420 175.510 -0.100 0.000 1.396 127 N CA -0.947 52.145 53.050 0.070 0.000 0.823 127 N CB 2.379 40.950 38.487 0.140 0.000 1.162 127 N HN 0.190 nan 8.380 nan 0.000 0.503 128 P HA 0.274 nan 4.420 nan 0.000 0.276 128 P C 0.148 177.149 177.300 -0.499 0.000 1.244 128 P CA -0.289 62.571 63.100 -0.400 0.000 0.801 128 P CB 1.553 33.222 31.700 -0.051 0.000 1.006 129 I N 1.631 121.642 120.570 -0.932 0.000 2.365 129 I HA 0.363 4.532 4.170 -0.002 0.000 0.291 129 I C 1.271 177.261 176.117 -0.212 0.000 1.004 129 I CA -0.329 60.668 61.300 -0.505 0.000 1.311 129 I CB 0.791 38.487 38.000 -0.507 0.000 1.401 129 I HN 0.356 nan 8.210 nan 0.000 0.491 133 Q N 0.434 120.273 119.800 0.065 0.000 2.297 133 Q HA 0.542 4.881 4.340 -0.002 0.000 0.268 133 Q C -0.971 175.032 176.000 0.005 0.000 1.045 133 Q CA -0.605 55.210 55.803 0.019 0.000 0.861 133 Q CB 1.401 30.157 28.738 0.030 0.000 1.344 133 Q HN 0.666 nan 8.270 nan 0.000 0.452 134 D N 1.528 121.908 120.400 -0.034 0.000 2.450 134 D HA 0.031 4.670 4.640 -0.002 0.000 0.247 134 D C -1.562 174.732 176.300 -0.010 0.000 1.162 134 D CA -1.458 52.519 54.000 -0.039 0.000 0.879 134 D CB 0.954 41.716 40.800 -0.063 0.000 1.163 134 D HN 0.201 nan 8.370 nan 0.000 0.472 135 P HA -0.242 nan 4.420 nan 0.000 0.213 135 P C 0.849 178.144 177.300 -0.007 0.000 1.176 135 P CA 2.037 65.137 63.100 0.001 0.000 0.919 135 P CB -0.050 31.650 31.700 0.000 0.000 0.791 136 A N -0.531 122.281 122.820 -0.014 0.000 1.830 136 A HA -0.183 4.136 4.320 -0.002 0.000 0.214 136 A C 2.669 180.245 177.584 -0.013 0.000 1.218 136 A CA 3.540 55.568 52.037 -0.015 0.000 0.628 136 A CB -2.033 16.956 19.000 -0.020 0.000 0.860 136 A HN 0.337 nan 8.150 nan 0.000 0.454 137 T N -2.455 112.088 114.554 -0.019 0.000 2.803 137 T HA 0.239 4.588 4.350 -0.002 0.000 0.269 137 T C 2.428 177.122 174.700 -0.009 0.000 1.052 137 T CA 2.994 65.085 62.100 -0.015 0.000 1.136 137 T CB -0.834 68.020 68.868 -0.024 0.000 0.864 137 T HN 2.095 nan 8.240 nan 0.000 0.467 138 G N -0.495 108.299 108.800 -0.010 0.000 2.212 138 G HA2 0.088 4.047 3.960 -0.002 0.000 0.266 138 G HA3 0.088 4.047 3.960 -0.002 0.000 0.266 138 G C 0.231 175.128 174.900 -0.005 0.000 0.978 138 G CA 1.221 46.321 45.100 -0.001 0.000 0.632 138 G HN 1.421 nan 8.290 nan 0.000 0.537 139 E N 1.215 121.402 120.200 -0.023 0.000 2.366 139 E HA 0.593 4.942 4.350 -0.002 0.000 0.266 139 E C -1.835 174.716 176.600 -0.081 0.000 1.051 139 E CA -1.184 55.194 56.400 -0.038 0.000 0.884 139 E CB -0.397 29.275 29.700 -0.048 0.000 1.006 139 E HN 0.280 nan 8.360 nan 0.000 0.417 140 P HA 0.186 nan 4.420 nan 0.000 0.257 140 P C -0.977 176.123 177.300 -0.333 0.000 1.162 140 P CA 0.944 63.968 63.100 -0.127 0.000 0.762 140 P CB 0.608 32.289 31.700 -0.032 0.000 0.753 141 A N 6.135 128.800 122.820 -0.257 0.000 2.431 141 A HA 0.589 4.908 4.320 -0.002 0.000 0.318 141 A C -2.547 174.804 177.584 -0.387 0.000 1.330 141 A CA -1.537 50.267 52.037 -0.388 0.000 0.804 141 A CB 0.866 19.677 19.000 -0.315 0.000 1.135 141 A HN 0.265 nan 8.150 nan 0.000 0.483 142 P HA 0.615 nan 4.420 nan 0.000 0.287 142 P C -1.333 175.739 177.300 -0.380 0.000 1.270 142 P CA -0.291 62.693 63.100 -0.193 0.000 0.844 142 P CB 1.001 32.703 31.700 0.003 0.000 1.068 143 Y N -0.405 119.840 120.300 -0.092 0.000 2.587 143 Y HA 0.621 5.170 4.550 -0.002 0.000 0.337 143 Y C 0.177 175.951 175.900 -0.210 0.000 1.065 143 Y CA -1.014 57.013 58.100 -0.122 0.000 1.126 143 Y CB 1.896 40.314 38.460 -0.071 0.000 1.279 143 Y HN 0.128 nan 8.280 nan 0.000 0.489 144 V N 1.513 121.367 119.914 -0.099 0.000 2.709 144 V HA 0.318 4.438 4.120 -0.002 0.000 0.308 144 V C -0.896 175.157 176.094 -0.069 0.000 1.062 144 V CA -0.604 61.548 62.300 -0.245 0.000 0.901 144 V CB 1.568 32.974 31.823 -0.695 0.000 1.003 144 V HN 0.910 nan 8.190 nan 0.000 0.425 145 H N 4.848 123.844 119.070 -0.123 0.000 2.803 145 H HA 0.316 4.871 4.556 -0.001 0.000 0.330 145 H C -0.095 175.216 175.328 -0.028 0.000 1.057 145 H CA 0.780 56.804 56.048 -0.039 0.000 1.458 145 H CB 2.039 31.775 29.762 -0.043 0.000 1.470 145 H HN 0.548 nan 8.280 nan 0.000 0.560 146 V N 5.481 125.173 119.914 -0.369 0.000 2.721 146 V HA 0.116 4.235 4.120 -0.002 0.000 0.236 146 V C 0.519 176.401 176.094 -0.354 0.000 1.116 146 V CA 1.148 63.295 62.300 -0.255 0.000 1.148 146 V CB 0.095 31.806 31.823 -0.186 0.000 0.886 146 V HN 0.858 nan 8.190 nan 0.000 0.490 147 R N -0.962 119.235 120.500 -0.505 0.000 2.634 147 R HA 0.637 4.977 4.340 -0.002 0.000 0.263 147 R C -0.083 176.141 176.300 -0.127 0.000 1.060 147 R CA -0.178 55.765 56.100 -0.262 0.000 0.898 147 R CB 1.199 31.479 30.300 -0.033 0.000 1.253 147 R HN 0.682 nan 8.270 nan 0.000 0.461 148 A N 0.911 123.796 122.820 0.109 0.000 2.748 148 A HA -0.069 4.250 4.320 -0.002 0.000 0.297 148 A C 1.348 179.051 177.584 0.199 0.000 1.508 148 A CA 1.962 54.083 52.037 0.140 0.000 0.799 148 A CB -2.177 16.910 19.000 0.146 0.000 1.011 148 A HN 2.546 nan 8.150 nan 0.000 0.500 149 G N -3.039 105.954 108.800 0.322 0.000 2.179 149 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.260 149 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.260 149 G C 0.102 175.121 174.900 0.198 0.000 0.977 149 G CA 0.370 45.625 45.100 0.258 0.000 0.641 149 G HN 1.463 nan 8.290 nan 0.000 0.533 150 L N 1.162 122.467 121.223 0.136 0.000 2.281 150 L HA 0.535 4.874 4.340 -0.002 0.000 0.285 150 L C 0.562 177.519 176.870 0.146 0.000 1.074 150 L CA -0.318 54.656 54.840 0.222 0.000 0.817 150 L CB 0.910 43.174 42.059 0.341 0.000 1.168 150 L HN 0.194 nan 8.230 nan 0.000 0.434 151 E N 1.893 122.200 120.200 0.178 0.000 2.222 151 E HA 0.688 5.037 4.350 -0.002 0.000 0.267 151 E C -0.758 176.005 176.600 0.271 0.000 0.963 151 E CA -0.915 55.584 56.400 0.166 0.000 0.837 151 E CB 2.258 32.020 29.700 0.104 0.000 1.183 151 E HN 0.657 nan 8.360 nan 0.000 0.403 152 A N 2.152 125.107 122.820 0.225 0.000 2.288 152 A HA 0.379 4.698 4.320 -0.002 0.000 0.320 152 A C -0.860 176.813 177.584 0.149 0.000 1.217 152 A CA -0.617 51.553 52.037 0.221 0.000 0.840 152 A CB 0.464 19.536 19.000 0.120 0.000 1.179 152 A HN 0.471 nan 8.150 nan 0.000 0.504 153 L N 3.584 124.873 121.223 0.110 0.000 2.410 153 L HA 0.354 4.693 4.340 -0.002 0.000 0.273 153 L C -0.206 176.578 176.870 -0.144 0.000 1.144 153 L CA 0.191 54.928 54.840 -0.172 0.000 0.863 153 L CB 0.068 42.010 42.059 -0.195 0.000 1.140 153 L HN 0.575 nan 8.230 nan 0.000 0.463 154 I N 5.356 125.802 120.570 -0.206 0.000 2.452 154 I HA 0.109 4.278 4.170 -0.002 0.000 0.287 154 I C 0.165 176.252 176.117 -0.050 0.000 1.079 154 I CA -0.515 60.751 61.300 -0.058 0.000 1.387 154 I CB 0.434 38.441 38.000 0.013 0.000 1.404 154 I HN 0.697 nan 8.210 nan 0.000 0.522 155 D N 6.914 127.328 120.400 0.023 0.000 2.377 155 D HA 0.087 4.726 4.640 -0.002 0.000 0.245 155 D C 1.051 177.388 176.300 0.063 0.000 1.196 155 D CA -0.447 53.562 54.000 0.015 0.000 0.962 155 D CB 0.747 41.571 40.800 0.040 0.000 1.127 155 D HN 0.221 nan 8.370 nan 0.000 0.471 156 R N 0.969 121.506 120.500 0.062 0.000 2.080 156 R HA -0.166 4.173 4.340 -0.002 0.000 0.236 156 R C 2.064 178.511 176.300 0.245 0.000 1.137 156 R CA 1.733 57.916 56.100 0.139 0.000 0.943 156 R CB -1.273 29.143 30.300 0.192 0.000 0.846 156 R HN 0.686 nan 8.270 nan 0.000 0.431 157 K N 0.796 121.315 120.400 0.199 0.000 2.020 157 K HA -0.113 4.206 4.320 -0.002 0.000 0.212 157 K C 2.115 178.822 176.600 0.178 0.000 1.050 157 K CA 2.108 58.510 56.287 0.192 0.000 0.929 157 K CB -0.048 32.528 32.500 0.127 0.000 0.714 157 K HN 0.082 nan 8.250 nan 0.000 0.443 158 S N 0.226 116.021 115.700 0.158 0.000 2.383 158 S HA -0.123 4.346 4.470 -0.002 0.000 0.227 158 S C 1.577 176.279 174.600 0.170 0.000 1.026 158 S CA 1.128 59.420 58.200 0.153 0.000 0.981 158 S CB -0.464 62.851 63.200 0.193 0.000 0.818 158 S HN 0.388 nan 8.310 nan 0.000 0.472 159 F N 1.566 121.517 119.950 0.001 0.000 2.102 159 F HA -0.137 4.389 4.527 -0.002 0.000 0.298 159 F C 1.941 177.681 175.800 -0.100 0.000 1.105 159 F CA 1.200 59.141 58.000 -0.099 0.000 1.239 159 F CB -0.502 38.329 39.000 -0.281 0.000 0.991 159 F HN 0.120 nan 8.300 nan 0.000 0.474 160 Y N 0.463 120.793 120.300 0.049 0.000 2.314 160 Y HA -0.067 4.483 4.550 -0.001 0.000 0.293 160 Y C 2.526 178.381 175.900 -0.076 0.000 1.129 160 Y CA 1.335 59.398 58.100 -0.062 0.000 1.201 160 Y CB -0.678 37.818 38.460 0.058 0.000 0.999 160 Y HN -0.004 nan 8.280 nan 0.000 0.541 161 R N -0.333 120.229 120.500 0.102 0.000 2.115 161 R HA -0.057 4.282 4.340 -0.002 0.000 0.230 161 R C 0.777 177.079 176.300 0.003 0.000 1.111 161 R CA 0.469 56.599 56.100 0.050 0.000 0.976 161 R CB -0.429 29.896 30.300 0.040 0.000 0.870 161 R HN 0.226 nan 8.270 nan 0.000 0.445 165 L N 0.884 122.164 121.223 0.094 0.000 3.069 165 L HA 0.411 4.750 4.340 -0.002 0.000 0.271 165 L C 1.176 178.097 176.870 0.085 0.000 1.201 165 L CA -0.152 54.736 54.840 0.081 0.000 1.015 165 L CB 1.263 43.352 42.059 0.050 0.000 1.371 165 L HN -0.110 nan 8.230 nan 0.000 0.574 166 G N -0.023 108.834 108.800 0.095 0.000 2.580 166 G HA2 0.432 4.391 3.960 -0.002 0.000 0.278 166 G HA3 0.432 4.391 3.960 -0.002 0.000 0.278 166 G C -0.975 173.895 174.900 -0.049 0.000 1.212 166 G CA 0.132 45.144 45.100 -0.147 0.000 0.939 166 G HN 0.083 nan 8.290 nan 0.000 0.513 167 E N -1.396 118.687 120.200 -0.196 0.000 2.412 167 E HA 0.510 4.859 4.350 -0.002 0.000 0.279 167 E C -1.359 175.316 176.600 0.124 0.000 0.984 167 E CA -0.692 55.784 56.400 0.126 0.000 0.788 167 E CB 1.655 31.588 29.700 0.390 0.000 1.277 167 E HN 0.318 nan 8.360 nan 0.000 0.455 168 I N 2.666 123.348 120.570 0.186 0.000 2.354 168 I HA 0.405 4.574 4.170 -0.002 0.000 0.292 168 I C -0.595 175.539 176.117 0.029 0.000 0.989 168 I CA -0.577 60.830 61.300 0.178 0.000 1.188 168 I CB 1.286 39.403 38.000 0.194 0.000 1.342 168 I HN 0.258 nan 8.210 nan 0.000 0.457 169 E N 5.834 125.972 120.200 -0.102 0.000 2.260 169 E HA 0.196 4.545 4.350 -0.002 0.000 0.266 169 E C -1.103 175.478 176.600 -0.031 0.000 0.887 169 E CA -0.596 55.657 56.400 -0.245 0.000 0.777 169 E CB 1.739 30.935 29.700 -0.839 0.000 1.205 169 E HN 0.529 nan 8.360 nan 0.000 0.414 170 D N 2.230 122.644 120.400 0.023 0.000 2.697 170 D HA -0.220 4.419 4.640 -0.002 0.000 0.235 170 D C 0.915 177.320 176.300 0.176 0.000 1.167 170 D CA 1.705 55.760 54.000 0.092 0.000 0.656 170 D CB -1.055 39.800 40.800 0.091 0.000 1.025 170 D HN 0.989 nan 8.370 nan 0.000 0.419 171 G N -1.820 107.033 108.800 0.087 0.000 2.194 171 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.236 171 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.236 171 G C -0.137 174.639 174.900 -0.208 0.000 0.987 171 G CA 0.077 45.130 45.100 -0.078 0.000 0.635 171 G HN 0.282 nan 8.290 nan 0.000 0.520 172 W N -0.128 121.256 121.300 0.141 0.000 2.702 172 W HA 0.727 5.386 4.660 -0.001 0.000 0.331 172 W C -0.111 176.593 176.519 0.307 0.000 1.049 172 W CA -1.486 55.989 57.345 0.217 0.000 1.230 172 W CB 1.000 30.602 29.460 0.236 0.000 1.408 172 W HN 0.128 nan 8.180 nan 0.000 0.492 173 F N 3.072 123.254 119.950 0.387 0.000 2.410 173 F HA 0.778 5.304 4.527 -0.002 0.000 0.348 173 F C 0.481 176.470 175.800 0.315 0.000 1.106 173 F CA 0.330 58.524 58.000 0.323 0.000 1.163 173 F CB 0.493 39.613 39.000 0.201 0.000 1.129 173 F HN 0.396 nan 8.300 nan 0.000 0.516 174 G N 5.040 113.529 108.800 -0.518 0.000 2.494 174 G HA2 0.460 4.419 3.960 -0.002 0.000 0.308 174 G HA3 0.460 4.419 3.960 -0.002 0.000 0.308 174 G C -2.216 172.343 174.900 -0.569 0.000 1.263 174 G CA -0.982 43.784 45.100 -0.557 0.000 0.840 174 G HN 0.680 nan 8.290 nan 0.000 0.479 175 L N -0.154 120.737 121.223 -0.553 0.000 2.381 175 L HA 0.488 4.827 4.340 -0.002 0.000 0.274 175 L C -1.186 175.614 176.870 -0.118 0.000 0.988 175 L CA -0.521 54.213 54.840 -0.177 0.000 0.824 175 L CB 2.338 44.386 42.059 -0.019 0.000 1.263 175 L HN 0.558 nan 8.230 nan 0.000 0.410 176 W N 2.626 124.016 121.300 0.150 0.000 2.322 176 W HA 0.484 5.143 4.660 -0.002 0.000 0.307 176 W C 0.532 177.169 176.519 0.196 0.000 1.220 176 W CA 0.183 57.654 57.345 0.209 0.000 1.210 176 W CB 1.565 31.137 29.460 0.187 0.000 1.223 176 W HN 0.328 nan 8.180 nan 0.000 0.511 177 S N 1.856 117.857 115.700 0.502 0.000 2.548 177 S HA 0.400 4.869 4.470 -0.002 0.000 0.276 177 S C 0.077 174.900 174.600 0.372 0.000 1.129 177 S CA -0.473 57.959 58.200 0.388 0.000 0.931 177 S CB 1.027 64.421 63.200 0.322 0.000 1.068 177 S HN 0.504 nan 8.310 nan 0.000 0.480 178 S N 2.529 118.383 115.700 0.257 0.000 3.533 178 S HA -0.175 4.294 4.470 -0.002 0.000 0.347 178 S C 1.121 175.850 174.600 0.214 0.000 1.101 178 S CA 1.464 59.785 58.200 0.202 0.000 1.009 178 S CB -1.830 61.482 63.200 0.188 0.000 0.916 178 S HN 2.259 nan 8.310 nan 0.000 0.496 179 G N -1.133 107.826 108.800 0.266 0.000 2.179 179 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.260 179 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.260 179 G C 0.002 175.132 174.900 0.383 0.000 0.977 179 G CA 0.314 45.585 45.100 0.284 0.000 0.641 179 G HN 1.018 nan 8.290 nan 0.000 0.533 180 S N -0.753 115.124 115.700 0.296 0.000 2.566 180 S HA 0.761 5.230 4.470 -0.002 0.000 0.298 180 S C -1.045 173.242 174.600 -0.522 0.000 1.083 180 S CA -0.588 57.552 58.200 -0.100 0.000 0.978 180 S CB 1.985 65.042 63.200 -0.238 0.000 1.073 180 S HN 0.714 nan 8.310 nan 0.000 0.491 181 F N 2.638 121.879 119.950 -1.183 0.000 2.444 181 F HA 0.657 5.183 4.527 -0.001 0.000 0.342 181 F C -1.715 173.367 175.800 -1.198 0.000 1.121 181 F CA -1.226 55.934 58.000 -1.401 0.000 0.997 181 F CB 0.495 38.485 39.000 -1.684 0.000 1.130 181 F HN 0.439 nan 8.300 nan 0.000 0.454 182 F N 7.052 126.284 119.950 -1.196 0.000 2.347 182 F HA 0.461 4.987 4.527 -0.001 0.000 0.366 182 F C -2.341 172.884 175.800 -0.960 0.000 1.107 182 F CA -2.682 54.837 58.000 -0.802 0.000 1.058 182 F CB 0.789 39.527 39.000 -0.438 0.000 1.236 182 F HN 0.319 nan 8.300 nan 0.000 0.456 183 P HA 0.227 nan 4.420 nan 0.000 0.271 183 P C -0.389 176.841 177.300 -0.117 0.000 1.216 183 P CA 0.056 62.945 63.100 -0.353 0.000 0.776 183 P CB 1.044 32.444 31.700 -0.501 0.000 0.881 187 V N 1.469 121.310 119.914 -0.122 0.000 2.282 187 V HA -0.174 3.945 4.120 -0.002 0.000 0.249 187 V C 2.632 178.702 176.094 -0.040 0.000 1.057 187 V CA 2.725 65.016 62.300 -0.015 0.000 1.032 187 V CB -1.072 30.741 31.823 -0.016 0.000 0.645 187 V HN 1.002 nan 8.190 nan 0.000 0.447 188 E N -0.128 120.024 120.200 -0.081 0.000 2.160 188 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 188 E C 2.107 178.681 176.600 -0.044 0.000 0.991 188 E CA 1.472 57.836 56.400 -0.060 0.000 0.810 188 E CB -0.230 29.427 29.700 -0.070 0.000 0.742 188 E HN 0.679 nan 8.360 nan 0.000 0.466 189 E N 0.172 120.345 120.200 -0.044 0.000 2.028 189 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 189 E C 1.992 178.577 176.600 -0.026 0.000 0.988 189 E CA 0.771 57.162 56.400 -0.016 0.000 0.799 189 E CB -0.134 29.576 29.700 0.017 0.000 0.755 189 E HN 0.137 nan 8.360 nan 0.000 0.447 190 L N 1.645 122.841 121.223 -0.046 0.000 2.043 190 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 190 L C 1.855 178.669 176.870 -0.094 0.000 1.075 190 L CA 1.806 56.563 54.840 -0.139 0.000 0.752 190 L CB -0.214 41.708 42.059 -0.227 0.000 0.891 190 L HN 0.060 nan 8.230 nan 0.000 0.432 191 E N -0.015 120.154 120.200 -0.051 0.000 2.268 191 E HA -0.132 4.217 4.350 -0.002 0.000 0.195 191 E C 1.237 177.822 176.600 -0.026 0.000 0.995 191 E CA 0.460 56.840 56.400 -0.034 0.000 0.836 191 E CB -0.218 29.470 29.700 -0.021 0.000 0.763 191 E HN 0.553 nan 8.360 nan 0.000 0.491 192 R N 0.000 120.486 120.500 -0.023 0.000 2.786 192 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 192 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 192 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535