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 1sw7_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GHSERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YEPVWAIGTG NSSTPQQAQE VHEKLRGWLK SHVSDAVAQS DATA SEQUENCE TRIIYGGSVT GGNCKELASQ HDVDGFLVGG ASLKPEFVDI INAKH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.381 176.300 0.135 0.000 0.893 4 R CA 0.000 56.162 56.100 0.104 0.000 0.921 4 R CB 0.000 30.358 30.300 0.097 0.000 0.687 5 K N 3.256 123.747 120.400 0.151 0.000 2.322 5 K HA 0.160 4.479 4.320 -0.002 0.000 0.283 5 K C -0.383 176.363 176.600 0.242 0.000 1.042 5 K CA -0.272 56.129 56.287 0.189 0.000 0.958 5 K CB 0.470 33.077 32.500 0.177 0.000 0.984 5 K HN 0.356 nan 8.250 nan 0.000 0.473 6 F N 5.046 125.047 119.950 0.085 0.000 2.608 6 F HA 0.064 4.590 4.527 -0.002 0.000 0.380 6 F C -0.696 175.173 175.800 0.115 0.000 1.083 6 F CA 0.366 58.407 58.000 0.068 0.000 1.266 6 F CB 0.120 39.135 39.000 0.025 0.000 1.076 6 F HN 0.423 nan 8.300 nan 0.000 0.574 7 F N 6.397 125.995 119.950 -0.586 0.000 2.518 7 F HA 0.632 5.158 4.527 -0.002 0.000 0.323 7 F C -1.678 173.790 175.800 -0.555 0.000 1.129 7 F CA -0.862 56.884 58.000 -0.423 0.000 0.920 7 F CB 1.352 40.195 39.000 -0.262 0.000 1.160 7 F HN 0.128 nan 8.300 nan 0.000 0.440 8 V N 5.493 124.961 119.914 -0.743 0.000 2.482 8 V HA 0.652 4.771 4.120 -0.002 0.000 0.295 8 V C 0.096 175.954 176.094 -0.393 0.000 1.026 8 V CA -0.656 61.413 62.300 -0.385 0.000 0.856 8 V CB 1.349 33.007 31.823 -0.275 0.000 1.001 8 V HN 0.982 nan 8.190 nan 0.000 0.424 9 G N 2.497 111.245 108.800 -0.086 0.000 2.389 9 G HA2 0.633 4.592 3.960 -0.002 0.000 0.328 9 G HA3 0.633 4.592 3.960 -0.002 0.000 0.328 9 G C -0.083 174.916 174.900 0.165 0.000 1.133 9 G CA -0.492 44.596 45.100 -0.020 0.000 0.891 9 G HN 0.996 nan 8.290 nan 0.000 0.485 10 G N 0.494 109.296 108.800 0.002 0.000 2.533 10 G HA2 0.375 4.334 3.960 -0.002 0.000 0.310 10 G HA3 0.375 4.334 3.960 -0.002 0.000 0.310 10 G C -0.630 174.107 174.900 -0.272 0.000 1.266 10 G CA -0.603 44.361 45.100 -0.228 0.000 0.967 10 G HN 0.519 nan 8.290 nan 0.000 0.493 11 N N 2.459 121.090 118.700 -0.115 0.000 2.469 11 N HA 0.128 4.867 4.740 -0.002 0.000 0.239 11 N C 0.673 176.210 175.510 0.045 0.000 1.053 11 N CA -1.065 51.917 53.050 -0.113 0.000 0.937 11 N CB 0.484 38.922 38.487 -0.082 0.000 1.163 11 N HN 0.515 nan 8.380 nan 0.000 0.509 12 W N 3.623 124.848 121.300 -0.124 0.000 2.595 12 W HA 0.096 4.755 4.660 -0.001 0.000 0.257 12 W C 1.102 177.580 176.519 -0.068 0.000 1.267 12 W CA -0.251 57.032 57.345 -0.103 0.000 1.300 12 W CB -0.717 28.696 29.460 -0.078 0.000 1.120 12 W HN 0.529 nan 8.180 nan 0.000 0.618 13 K N -1.377 119.092 120.400 0.116 0.000 1.888 13 K HA -0.329 3.990 4.320 -0.002 0.000 0.330 13 K C 0.359 177.012 176.600 0.089 0.000 1.719 13 K CA 1.363 57.675 56.287 0.043 0.000 0.669 13 K CB -1.491 31.021 32.500 0.020 0.000 0.941 13 K HN 0.003 nan 8.250 nan 0.000 0.795 14 M N 2.586 122.229 119.600 0.071 0.000 3.347 14 M HA 0.128 4.607 4.480 -0.002 0.000 0.260 14 M C -1.157 175.192 176.300 0.082 0.000 1.362 14 M CA 0.028 55.377 55.300 0.081 0.000 1.497 14 M CB -0.321 32.317 32.600 0.064 0.000 1.080 14 M HN 0.286 nan 8.290 nan 0.000 0.592 15 N N 1.560 120.321 118.700 0.101 0.000 2.277 15 N HA 0.764 5.503 4.740 -0.002 0.000 0.286 15 N C -0.764 174.767 175.510 0.034 0.000 1.140 15 N CA -0.112 52.967 53.050 0.048 0.000 0.799 15 N CB 2.318 40.807 38.487 0.003 0.000 1.596 15 N HN 0.667 nan 8.380 nan 0.000 0.473 16 G N 1.089 109.870 108.800 -0.032 0.000 2.587 16 G HA2 0.009 3.968 3.960 -0.002 0.000 0.686 16 G HA3 0.009 3.968 3.960 -0.002 0.000 0.686 16 G C -1.662 173.157 174.900 -0.136 0.000 1.236 16 G CA -0.670 44.346 45.100 -0.139 0.000 0.820 16 G HN 0.788 nan 8.290 nan 0.000 0.645 17 D N -0.740 119.493 120.400 -0.279 0.000 2.714 17 D HA 0.567 5.206 4.640 -0.002 0.000 0.278 17 D C 1.218 177.140 176.300 -0.630 0.000 1.102 17 D CA -0.797 52.987 54.000 -0.361 0.000 1.108 17 D CB 0.764 41.494 40.800 -0.117 0.000 1.444 17 D HN 0.430 nan 8.370 nan 0.000 0.568 18 K N -0.532 119.492 120.400 -0.626 0.000 2.063 18 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 18 K C 1.759 178.126 176.600 -0.389 0.000 1.048 18 K CA 1.363 57.184 56.287 -0.776 0.000 0.928 18 K CB -0.076 32.002 32.500 -0.704 0.000 0.713 18 K HN 0.429 nan 8.250 nan 0.000 0.442 19 K N 0.932 121.189 120.400 -0.239 0.000 1.985 19 K HA -0.148 4.171 4.320 -0.002 0.000 0.210 19 K C 2.234 178.766 176.600 -0.114 0.000 1.047 19 K CA 2.081 58.293 56.287 -0.125 0.000 0.932 19 K CB -0.151 32.289 32.500 -0.100 0.000 0.716 19 K HN 0.120 nan 8.250 nan 0.000 0.439 20 S N 0.808 116.414 115.700 -0.155 0.000 2.383 20 S HA -0.107 4.362 4.470 -0.002 0.000 0.227 20 S C 2.069 176.548 174.600 -0.201 0.000 1.026 20 S CA 1.061 59.166 58.200 -0.158 0.000 0.981 20 S CB -0.572 62.529 63.200 -0.166 0.000 0.818 20 S HN 0.355 nan 8.310 nan 0.000 0.472 21 L N 1.260 122.334 121.223 -0.248 0.000 2.217 21 L HA 0.106 4.445 4.340 -0.002 0.000 0.211 21 L C 2.949 179.803 176.870 -0.027 0.000 1.107 21 L CA 0.907 55.589 54.840 -0.263 0.000 0.783 21 L CB -1.138 40.760 42.059 -0.269 0.000 0.919 21 L HN 0.528 nan 8.230 nan 0.000 0.442 22 G N 0.018 108.882 108.800 0.107 0.000 2.418 22 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 22 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 22 G C 1.417 176.361 174.900 0.072 0.000 1.158 22 G CA 0.485 45.692 45.100 0.179 0.000 0.771 22 G HN 0.395 nan 8.290 nan 0.000 0.545 23 E N -0.296 119.912 120.200 0.013 0.000 2.047 23 E HA -0.075 4.274 4.350 -0.002 0.000 0.191 23 E C 2.380 178.994 176.600 0.023 0.000 0.987 23 E CA 0.603 57.017 56.400 0.024 0.000 0.799 23 E CB -0.201 29.487 29.700 -0.021 0.000 0.752 23 E HN 0.285 nan 8.360 nan 0.000 0.449 24 L N 1.233 122.411 121.223 -0.075 0.000 1.990 24 L HA -0.215 4.124 4.340 -0.002 0.000 0.213 24 L C 2.120 178.972 176.870 -0.030 0.000 1.072 24 L CA 1.681 56.446 54.840 -0.125 0.000 0.755 24 L CB -0.345 41.499 42.059 -0.359 0.000 0.889 24 L HN 0.149 nan 8.230 nan 0.000 0.432 25 I N -1.589 118.981 120.570 -0.001 0.000 2.226 25 I HA -0.341 3.828 4.170 -0.002 0.000 0.245 25 I C 2.502 178.668 176.117 0.082 0.000 1.100 25 I CA 1.492 62.838 61.300 0.077 0.000 1.374 25 I CB -0.435 37.609 38.000 0.074 0.000 1.057 25 I HN 0.440 nan 8.210 nan 0.000 0.413 26 H N 0.700 119.770 119.070 0.001 0.000 2.352 26 H HA -0.171 4.383 4.556 -0.002 0.000 0.299 26 H C 2.219 177.554 175.328 0.013 0.000 1.097 26 H CA 2.344 58.394 56.048 0.004 0.000 1.311 26 H CB -0.177 29.585 29.762 -0.000 0.000 1.377 26 H HN 0.132 nan 8.280 nan 0.000 0.504 27 T N 0.668 115.207 114.554 -0.025 0.000 2.737 27 T HA -0.100 4.249 4.350 -0.002 0.000 0.265 27 T C 2.288 176.960 174.700 -0.046 0.000 1.038 27 T CA 1.197 63.260 62.100 -0.061 0.000 1.144 27 T CB -0.369 68.506 68.868 0.012 0.000 0.866 27 T HN 0.233 nan 8.240 nan 0.000 0.434 28 L N 1.170 122.405 121.223 0.021 0.000 2.012 28 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 28 L C 2.491 179.367 176.870 0.010 0.000 1.073 28 L CA 1.224 56.102 54.840 0.063 0.000 0.748 28 L CB -0.509 41.637 42.059 0.146 0.000 0.891 28 L HN 0.226 nan 8.230 nan 0.000 0.431 29 N N -0.049 118.636 118.700 -0.025 0.000 2.223 29 N HA -0.122 4.617 4.740 -0.002 0.000 0.185 29 N C 1.504 176.965 175.510 -0.081 0.000 1.016 29 N CA 1.451 54.475 53.050 -0.044 0.000 0.863 29 N CB -0.331 38.129 38.487 -0.046 0.000 0.983 29 N HN 0.363 nan 8.380 nan 0.000 0.429 30 G N -1.380 107.335 108.800 -0.143 0.000 3.233 30 G HA2 0.442 4.401 3.960 -0.002 0.000 0.234 30 G HA3 0.442 4.401 3.960 -0.002 0.000 0.234 30 G C 0.179 175.032 174.900 -0.078 0.000 1.137 30 G CA 0.173 45.193 45.100 -0.134 0.000 0.763 30 G HN 0.389 nan 8.290 nan 0.000 0.549 31 A N 0.540 123.329 122.820 -0.051 0.000 2.322 31 A HA 0.604 4.923 4.320 -0.002 0.000 0.269 31 A C 0.219 177.791 177.584 -0.020 0.000 1.094 31 A CA -0.505 51.516 52.037 -0.026 0.000 0.807 31 A CB 0.557 19.554 19.000 -0.004 0.000 1.047 31 A HN 0.216 nan 8.150 nan 0.000 0.487 32 K N 1.843 122.233 120.400 -0.016 0.000 2.292 32 K HA 0.394 4.712 4.320 -0.002 0.000 0.290 32 K C -1.193 175.399 176.600 -0.013 0.000 1.083 32 K CA 0.332 56.610 56.287 -0.016 0.000 0.918 32 K CB 0.207 32.698 32.500 -0.016 0.000 1.089 32 K HN 0.506 nan 8.250 nan 0.000 0.473 33 L N 1.473 122.687 121.223 -0.014 0.000 2.346 33 L HA 0.251 4.590 4.340 -0.002 0.000 0.276 33 L C 0.521 177.386 176.870 -0.008 0.000 1.006 33 L CA -0.913 53.921 54.840 -0.009 0.000 0.817 33 L CB 1.884 43.936 42.059 -0.011 0.000 1.272 33 L HN 0.498 nan 8.230 nan 0.000 0.421 34 S N 1.370 117.077 115.700 0.012 0.000 2.544 34 S HA 0.126 4.595 4.470 -0.002 0.000 0.290 34 S C 1.208 175.818 174.600 0.017 0.000 1.276 34 S CA 0.170 58.372 58.200 0.003 0.000 1.075 34 S CB 1.030 64.306 63.200 0.126 0.000 0.849 34 S HN 0.730 nan 8.310 nan 0.000 0.494 35 A N 4.104 126.916 122.820 -0.014 0.000 1.972 35 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 35 A C 1.345 178.953 177.584 0.039 0.000 1.169 35 A CA 1.596 53.637 52.037 0.006 0.000 0.635 35 A CB -0.450 18.545 19.000 -0.009 0.000 0.810 35 A HN 0.937 nan 8.150 nan 0.000 0.446 36 D N -1.019 119.419 120.400 0.065 0.000 2.460 36 D HA 0.122 4.761 4.640 -0.002 0.000 0.229 36 D C -0.294 176.105 176.300 0.165 0.000 1.170 36 D CA 0.016 54.079 54.000 0.105 0.000 0.827 36 D CB -0.739 40.125 40.800 0.107 0.000 0.973 36 D HN 0.048 nan 8.370 nan 0.000 0.496 37 T N 0.589 115.237 114.554 0.156 0.000 2.767 37 T HA 0.167 4.516 4.350 -0.002 0.000 0.288 37 T C -0.233 174.483 174.700 0.027 0.000 0.963 37 T CA -0.614 61.589 62.100 0.172 0.000 1.019 37 T CB 1.604 70.592 68.868 0.200 0.000 0.923 37 T HN 0.174 nan 8.240 nan 0.000 0.468 38 E N 3.368 123.550 120.200 -0.030 0.000 2.180 38 E HA 0.342 4.690 4.350 -0.002 0.000 0.283 38 E C -0.957 175.379 176.600 -0.441 0.000 1.061 38 E CA -0.466 55.853 56.400 -0.135 0.000 0.861 38 E CB 0.434 30.137 29.700 0.005 0.000 1.056 38 E HN 0.298 nan 8.360 nan 0.000 0.407 39 V N 5.078 124.796 119.914 -0.327 0.000 2.459 39 V HA 0.417 4.536 4.120 -0.002 0.000 0.295 39 V C -0.378 175.506 176.094 -0.350 0.000 1.029 39 V CA -0.776 61.317 62.300 -0.345 0.000 0.874 39 V CB 1.747 33.491 31.823 -0.131 0.000 0.985 39 V HN 0.477 nan 8.190 nan 0.000 0.438 40 V N 3.083 122.740 119.914 -0.428 0.000 2.686 40 V HA 0.387 4.505 4.120 -0.002 0.000 0.306 40 V C -0.574 175.365 176.094 -0.260 0.000 1.065 40 V CA -0.479 61.597 62.300 -0.373 0.000 0.894 40 V CB 2.040 33.481 31.823 -0.636 0.000 1.004 40 V HN 0.970 nan 8.190 nan 0.000 0.424 41 C N 3.691 122.820 119.300 -0.285 0.000 2.264 41 C HA 0.709 5.168 4.460 -0.002 0.000 0.324 41 C C 1.014 175.578 174.990 -0.710 0.000 1.267 41 C CA -0.761 57.926 59.018 -0.552 0.000 1.618 41 C CB 0.448 27.864 27.740 -0.541 0.000 2.278 41 C HN 1.079 nan 8.230 nan 0.000 0.499 42 G N 2.737 111.092 108.800 -0.742 0.000 2.393 42 G HA2 0.552 4.511 3.960 -0.002 0.000 0.311 42 G HA3 0.552 4.511 3.960 -0.002 0.000 0.311 42 G C 0.002 174.524 174.900 -0.631 0.000 1.067 42 G CA 0.058 44.845 45.100 -0.522 0.000 1.000 42 G HN 1.084 nan 8.290 nan 0.000 0.422 43 A N 4.736 127.283 122.820 -0.455 0.000 2.294 43 A HA 0.905 5.224 4.320 -0.002 0.000 0.330 43 A C -2.378 175.259 177.584 0.089 0.000 1.133 43 A CA -1.634 50.333 52.037 -0.116 0.000 0.836 43 A CB 1.188 20.193 19.000 0.008 0.000 1.190 43 A HN 0.487 nan 8.150 nan 0.000 0.492 44 P HA 0.047 nan 4.420 nan 0.000 0.267 44 P C 1.000 178.356 177.300 0.092 0.000 1.200 44 P CA 0.473 63.668 63.100 0.158 0.000 0.772 44 P CB 0.708 32.551 31.700 0.238 0.000 0.855 45 S N 2.610 118.313 115.700 0.005 0.000 2.383 45 S HA -0.205 4.264 4.470 -0.002 0.000 0.229 45 S C 1.819 176.392 174.600 -0.045 0.000 1.030 45 S CA 0.967 59.158 58.200 -0.015 0.000 1.002 45 S CB -1.309 61.868 63.200 -0.038 0.000 0.829 45 S HN 0.499 nan 8.310 nan 0.000 0.467 46 I N -0.410 120.065 120.570 -0.158 0.000 2.756 46 I HA -0.080 4.089 4.170 -0.002 0.000 0.262 46 I C 0.648 176.552 176.117 -0.356 0.000 1.225 46 I CA 1.063 62.172 61.300 -0.318 0.000 1.472 46 I CB 0.039 37.732 38.000 -0.512 0.000 1.094 46 I HN 0.280 nan 8.210 nan 0.000 0.454 47 Y N -0.860 119.498 120.300 0.097 0.000 2.641 47 Y HA 0.257 4.806 4.550 -0.002 0.000 0.248 47 Y C 1.482 177.516 175.900 0.222 0.000 1.170 47 Y CA -0.452 57.757 58.100 0.182 0.000 1.201 47 Y CB -0.299 38.297 38.460 0.226 0.000 1.232 47 Y HN -0.018 nan 8.280 nan 0.000 0.537 48 L N -0.093 121.270 121.223 0.232 0.000 2.046 48 L HA -0.220 4.118 4.340 -0.002 0.000 0.208 48 L C 2.345 179.310 176.870 0.158 0.000 1.077 48 L CA 1.849 56.783 54.840 0.157 0.000 0.747 48 L CB -0.179 41.928 42.059 0.079 0.000 0.896 48 L HN 0.201 nan 8.230 nan 0.000 0.432 49 D N -0.113 120.385 120.400 0.164 0.000 2.097 49 D HA -0.256 4.382 4.640 -0.002 0.000 0.195 49 D C 2.074 178.486 176.300 0.186 0.000 0.989 49 D CA 1.219 55.305 54.000 0.143 0.000 0.827 49 D CB -0.071 40.806 40.800 0.129 0.000 0.966 49 D HN 0.215 nan 8.370 nan 0.000 0.456 50 F N 1.425 121.452 119.950 0.129 0.000 2.095 50 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 50 F C 2.162 178.040 175.800 0.130 0.000 1.104 50 F CA 2.199 60.280 58.000 0.135 0.000 1.232 50 F CB -0.598 38.516 39.000 0.189 0.000 0.987 50 F HN 0.009 nan 8.300 nan 0.000 0.475 51 A N 0.225 123.132 122.820 0.146 0.000 1.933 51 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 51 A C 2.189 179.755 177.584 -0.031 0.000 1.175 51 A CA 1.803 53.872 52.037 0.053 0.000 0.628 51 A CB -0.745 18.402 19.000 0.246 0.000 0.814 51 A HN 0.454 nan 8.150 nan 0.000 0.444 52 R N -0.088 120.413 120.500 0.002 0.000 2.090 52 R HA -0.033 4.306 4.340 -0.002 0.000 0.228 52 R C 2.124 178.406 176.300 -0.031 0.000 1.110 52 R CA 1.828 57.927 56.100 -0.002 0.000 0.973 52 R CB -0.621 29.694 30.300 0.024 0.000 0.869 52 R HN 0.645 nan 8.270 nan 0.000 0.440 53 Q N -0.082 119.685 119.800 -0.054 0.000 2.096 53 Q HA -0.130 4.209 4.340 -0.002 0.000 0.204 53 Q C 1.610 177.539 176.000 -0.119 0.000 0.982 53 Q CA 1.589 57.350 55.803 -0.069 0.000 0.850 53 Q CB 0.025 28.726 28.738 -0.062 0.000 0.901 53 Q HN 0.157 nan 8.270 nan 0.000 0.422 54 K N 0.163 120.421 120.400 -0.237 0.000 2.137 54 K HA 0.090 4.409 4.320 -0.002 0.000 0.202 54 K C 0.796 177.334 176.600 -0.102 0.000 1.052 54 K CA 0.262 56.407 56.287 -0.235 0.000 0.961 54 K CB -0.024 32.181 32.500 -0.491 0.000 0.741 54 K HN 0.172 nan 8.250 nan 0.000 0.452 55 L N 2.554 123.737 121.223 -0.066 0.000 2.426 55 L HA 0.028 4.367 4.340 -0.002 0.000 0.271 55 L C 0.777 177.649 176.870 0.003 0.000 1.169 55 L CA -0.223 54.618 54.840 0.002 0.000 0.836 55 L CB 0.389 42.471 42.059 0.038 0.000 1.112 55 L HN 0.146 nan 8.230 nan 0.000 0.465 56 D N 2.051 122.460 120.400 0.015 0.000 2.525 56 D HA -0.065 4.573 4.640 -0.002 0.000 0.235 56 D C 0.823 177.134 176.300 0.019 0.000 1.137 56 D CA 0.474 54.482 54.000 0.014 0.000 0.868 56 D CB 1.423 42.231 40.800 0.015 0.000 1.180 56 D HN 0.690 nan 8.370 nan 0.000 0.465 57 A N 4.910 127.741 122.820 0.018 0.000 2.024 57 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 57 A C 1.978 179.583 177.584 0.035 0.000 1.164 57 A CA 1.682 53.733 52.037 0.025 0.000 0.643 57 A CB -0.360 18.653 19.000 0.021 0.000 0.806 57 A HN 0.759 nan 8.150 nan 0.000 0.451 58 K N -0.359 120.060 120.400 0.031 0.000 2.486 58 K HA 0.122 4.441 4.320 -0.002 0.000 0.194 58 K C -0.017 176.604 176.600 0.034 0.000 1.033 58 K CA 0.283 56.592 56.287 0.036 0.000 1.004 58 K CB -0.187 32.329 32.500 0.027 0.000 0.798 58 K HN 0.466 nan 8.250 nan 0.000 0.495 59 I N 2.517 123.105 120.570 0.031 0.000 2.315 59 I HA 0.198 4.366 4.170 -0.002 0.000 0.291 59 I C 0.591 176.726 176.117 0.031 0.000 1.006 59 I CA -0.859 60.454 61.300 0.021 0.000 1.265 59 I CB 1.573 39.594 38.000 0.034 0.000 1.387 59 I HN 0.090 nan 8.210 nan 0.000 0.475 60 G N 5.304 114.120 108.800 0.027 0.000 2.572 60 G HA2 0.484 4.443 3.960 -0.002 0.000 0.261 60 G HA3 0.484 4.443 3.960 -0.002 0.000 0.261 60 G C -0.608 174.306 174.900 0.024 0.000 1.197 60 G CA -0.246 44.911 45.100 0.096 0.000 0.870 60 G HN 0.373 nan 8.290 nan 0.000 0.548 61 V N 0.258 120.230 119.914 0.097 0.000 2.588 61 V HA 0.694 4.813 4.120 -0.002 0.000 0.304 61 V C 0.191 176.340 176.094 0.092 0.000 1.042 61 V CA -0.660 61.644 62.300 0.007 0.000 0.877 61 V CB 1.425 33.249 31.823 0.002 0.000 0.996 61 V HN 1.137 nan 8.190 nan 0.000 0.425 62 A N 3.590 126.403 122.820 -0.013 0.000 2.342 62 A HA 0.931 5.249 4.320 -0.002 0.000 0.323 62 A C 0.162 177.735 177.584 -0.017 0.000 1.125 62 A CA -0.250 51.824 52.037 0.061 0.000 0.785 62 A CB 1.388 20.409 19.000 0.035 0.000 1.221 62 A HN 1.354 nan 8.150 nan 0.000 0.463 63 A N 1.200 124.036 122.820 0.027 0.000 2.425 63 A HA 0.404 4.723 4.320 -0.002 0.000 0.242 63 A C 0.656 178.232 177.584 -0.014 0.000 1.077 63 A CA -0.074 51.964 52.037 0.002 0.000 0.781 63 A CB 0.070 19.080 19.000 0.018 0.000 1.020 63 A HN 0.889 nan 8.150 nan 0.000 0.494 64 Q N -0.142 119.635 119.800 -0.038 0.000 2.360 64 Q HA 0.097 4.436 4.340 -0.002 0.000 0.202 64 Q C -0.246 175.729 176.000 -0.042 0.000 0.915 64 Q CA 0.299 56.067 55.803 -0.060 0.000 0.943 64 Q CB 0.183 28.870 28.738 -0.084 0.000 1.064 64 Q HN 0.726 nan 8.270 nan 0.000 0.511 65 N N -0.801 117.886 118.700 -0.022 0.000 3.545 65 N HA 0.215 4.953 4.740 -0.002 0.000 0.227 65 N C -1.919 173.596 175.510 0.007 0.000 1.380 65 N CA -0.528 52.516 53.050 -0.010 0.000 0.892 65 N CB 1.071 39.535 38.487 -0.038 0.000 1.441 65 N HN 0.131 nan 8.380 nan 0.000 0.497 66 C N -0.823 118.494 119.300 0.028 0.000 3.314 66 C HA 0.763 5.222 4.460 -0.002 0.000 0.344 66 C C -1.087 173.966 174.990 0.106 0.000 1.461 66 C CA -0.894 58.158 59.018 0.058 0.000 1.249 66 C CB 0.405 28.179 27.740 0.056 0.000 1.632 66 C HN 0.694 nan 8.230 nan 0.000 0.452 67 Y N 1.384 121.647 120.300 -0.063 0.000 2.679 67 Y HA 0.644 5.194 4.550 -0.001 0.000 0.331 67 Y C 1.368 177.185 175.900 -0.139 0.000 1.183 67 Y CA -0.568 57.449 58.100 -0.138 0.000 1.290 67 Y CB 1.266 39.603 38.460 -0.206 0.000 1.489 67 Y HN 0.857 nan 8.280 nan 0.000 0.583 68 K N 0.385 120.259 120.400 -0.877 0.000 2.387 68 K HA 0.448 4.766 4.320 -0.002 0.000 0.203 68 K C -1.154 174.841 176.600 -1.008 0.000 1.030 68 K CA 0.160 55.997 56.287 -0.751 0.000 1.099 68 K CB 0.059 32.103 32.500 -0.760 0.000 0.863 68 K HN 0.248 nan 8.250 nan 0.000 0.529 69 V N -3.510 115.892 119.914 -0.854 0.000 3.130 69 V HA 0.445 4.563 4.120 -0.002 0.000 0.310 69 V C -2.460 173.465 176.094 -0.281 0.000 1.158 69 V CA -2.202 59.651 62.300 -0.745 0.000 1.029 69 V CB 1.902 33.561 31.823 -0.273 0.000 1.057 69 V HN -0.234 nan 8.190 nan 0.000 0.436 70 P HA 0.046 nan 4.420 nan 0.000 0.219 70 P C -0.211 177.159 177.300 0.117 0.000 1.150 70 P CA 1.330 64.523 63.100 0.154 0.000 0.814 70 P CB 0.008 31.799 31.700 0.151 0.000 0.787 71 K N -3.499 116.971 120.400 0.117 0.000 2.578 71 K HA 0.711 5.030 4.320 -0.002 0.000 0.287 71 K C -0.502 176.218 176.600 0.199 0.000 1.010 71 K CA -0.886 55.481 56.287 0.134 0.000 0.889 71 K CB 1.366 33.915 32.500 0.083 0.000 1.514 71 K HN 0.054 nan 8.250 nan 0.000 0.424 72 G N -0.521 108.380 108.800 0.168 0.000 2.357 72 G HA2 0.344 4.303 3.960 -0.002 0.000 0.289 72 G HA3 0.344 4.303 3.960 -0.002 0.000 0.289 72 G C -1.470 173.351 174.900 -0.131 0.000 1.302 72 G CA -0.539 44.610 45.100 0.082 0.000 0.936 72 G HN 0.921 nan 8.290 nan 0.000 0.513 73 A N -0.056 122.431 122.820 -0.556 0.000 3.037 73 A HA 0.660 4.978 4.320 -0.002 0.000 0.272 73 A C -0.580 176.384 177.584 -1.034 0.000 1.723 73 A CA 0.018 51.681 52.037 -0.624 0.000 1.413 73 A CB -1.188 17.514 19.000 -0.495 0.000 1.112 73 A HN 1.009 nan 8.150 nan 0.000 0.606 74 F N 0.380 120.269 119.950 -0.102 0.000 2.622 74 F HA 0.205 4.731 4.527 -0.002 0.000 0.338 74 F C 0.665 176.361 175.800 -0.174 0.000 1.334 74 F CA -0.687 57.190 58.000 -0.205 0.000 1.179 74 F CB 0.490 39.259 39.000 -0.386 0.000 1.471 74 F HN 0.138 nan 8.300 nan 0.000 0.576 75 T N 1.280 115.802 114.554 -0.055 0.000 2.849 75 T HA 0.309 4.658 4.350 -0.002 0.000 0.289 75 T C 1.218 175.887 174.700 -0.051 0.000 1.010 75 T CA 1.724 63.793 62.100 -0.051 0.000 1.161 75 T CB 0.335 69.168 68.868 -0.059 0.000 0.989 75 T HN 1.028 nan 8.240 nan 0.000 0.523 76 G N 2.766 111.536 108.800 -0.050 0.000 2.195 76 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.246 76 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.246 76 G C -0.023 174.832 174.900 -0.075 0.000 0.984 76 G CA -0.293 44.768 45.100 -0.065 0.000 0.633 76 G HN 0.628 nan 8.290 nan 0.000 0.525 77 E N 0.336 120.495 120.200 -0.068 0.000 2.227 77 E HA 0.702 5.051 4.350 -0.002 0.000 0.268 77 E C 0.733 177.331 176.600 -0.005 0.000 0.990 77 E CA -0.410 55.949 56.400 -0.068 0.000 0.856 77 E CB 1.876 31.480 29.700 -0.161 0.000 1.159 77 E HN 0.789 nan 8.360 nan 0.000 0.401 78 I N -2.163 118.418 120.570 0.018 0.000 2.846 78 I HA 0.588 4.757 4.170 -0.002 0.000 0.307 78 I C -0.030 176.136 176.117 0.082 0.000 1.053 78 I CA -0.894 60.431 61.300 0.042 0.000 1.050 78 I CB 2.155 40.167 38.000 0.020 0.000 1.239 78 I HN 0.357 nan 8.210 nan 0.000 0.439 79 S N 2.130 117.883 115.700 0.088 0.000 2.664 79 S HA 0.620 5.089 4.470 -0.002 0.000 0.304 79 S C -2.173 172.479 174.600 0.087 0.000 1.099 79 S CA -1.431 56.840 58.200 0.118 0.000 1.003 79 S CB 1.649 64.935 63.200 0.144 0.000 1.092 79 S HN 0.553 nan 8.310 nan 0.000 0.525 80 P HA -0.107 nan 4.420 nan 0.000 0.216 80 P C 1.535 178.834 177.300 -0.000 0.000 1.150 80 P CA 2.095 65.200 63.100 0.009 0.000 0.843 80 P CB -0.240 31.409 31.700 -0.085 0.000 0.787 81 A N -1.128 121.710 122.820 0.030 0.000 1.933 81 A HA -0.201 4.117 4.320 -0.002 0.000 0.218 81 A C 2.158 179.753 177.584 0.018 0.000 1.175 81 A CA 1.907 53.954 52.037 0.017 0.000 0.628 81 A CB -1.366 17.658 19.000 0.041 0.000 0.814 81 A HN 0.141 nan 8.150 nan 0.000 0.444 82 M N -0.960 118.659 119.600 0.032 0.000 2.200 82 M HA -0.019 4.460 4.480 -0.002 0.000 0.265 82 M C 2.024 178.336 176.300 0.021 0.000 1.066 82 M CA 1.278 56.594 55.300 0.027 0.000 1.127 82 M CB -0.449 32.170 32.600 0.033 0.000 1.379 82 M HN 0.369 nan 8.290 nan 0.000 0.420 83 I N 0.330 120.911 120.570 0.018 0.000 2.202 83 I HA -0.279 3.889 4.170 -0.002 0.000 0.242 83 I C 2.231 178.351 176.117 0.006 0.000 1.091 83 I CA 1.452 62.761 61.300 0.015 0.000 1.368 83 I CB -0.313 37.696 38.000 0.014 0.000 1.058 83 I HN 0.222 nan 8.210 nan 0.000 0.410 84 K N 0.296 120.690 120.400 -0.009 0.000 2.148 84 K HA -0.222 4.097 4.320 -0.002 0.000 0.204 84 K C 1.712 178.309 176.600 -0.006 0.000 1.050 84 K CA 1.642 57.918 56.287 -0.018 0.000 0.942 84 K CB -0.255 32.222 32.500 -0.038 0.000 0.724 84 K HN 0.211 nan 8.250 nan 0.000 0.446 85 D N 0.760 121.162 120.400 0.002 0.000 2.221 85 D HA -0.158 4.481 4.640 -0.002 0.000 0.204 85 D C 1.322 177.631 176.300 0.015 0.000 0.982 85 D CA 0.861 54.866 54.000 0.008 0.000 0.857 85 D CB 0.107 40.915 40.800 0.013 0.000 0.934 85 D HN 0.023 nan 8.370 nan 0.000 0.475 86 I N -0.842 119.739 120.570 0.019 0.000 3.578 86 I HA 0.243 4.412 4.170 -0.002 0.000 0.295 86 I C 1.836 177.969 176.117 0.027 0.000 1.280 86 I CA 0.822 62.140 61.300 0.029 0.000 1.347 86 I CB 0.286 38.309 38.000 0.038 0.000 1.051 86 I HN 0.282 nan 8.210 nan 0.000 0.460 87 G N 0.111 108.922 108.800 0.018 0.000 2.176 87 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.232 87 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.232 87 G C 0.579 175.492 174.900 0.021 0.000 0.986 87 G CA -0.011 45.099 45.100 0.016 0.000 0.643 87 G HN 0.676 nan 8.290 nan 0.000 0.522 88 A N -0.079 122.757 122.820 0.026 0.000 2.340 88 A HA 0.892 5.210 4.320 -0.002 0.000 0.268 88 A C 1.106 178.704 177.584 0.023 0.000 1.100 88 A CA 0.773 52.837 52.037 0.046 0.000 0.803 88 A CB 1.267 20.299 19.000 0.052 0.000 1.043 88 A HN 1.765 nan 8.150 nan 0.000 0.488 89 A N 0.783 123.631 122.820 0.046 0.000 2.545 89 A HA 0.494 4.813 4.320 -0.002 0.000 0.263 89 A C -0.347 177.069 177.584 -0.281 0.000 1.202 89 A CA -0.196 51.772 52.037 -0.115 0.000 0.959 89 A CB 0.095 19.003 19.000 -0.154 0.000 1.124 89 A HN 0.750 nan 8.150 nan 0.000 0.543 90 W N -2.623 118.671 121.300 -0.010 0.000 2.962 90 W HA 0.616 5.276 4.660 -0.001 0.000 0.341 90 W C -0.770 175.736 176.519 -0.021 0.000 1.155 90 W CA -0.700 56.643 57.345 -0.004 0.000 1.165 90 W CB 1.819 31.296 29.460 0.029 0.000 1.435 90 W HN -0.006 nan 8.180 nan 0.000 0.546 91 V N 3.302 123.385 119.914 0.282 0.000 2.888 91 V HA 0.561 4.680 4.120 -0.002 0.000 0.309 91 V C -1.053 175.130 176.094 0.148 0.000 1.114 91 V CA -1.072 61.318 62.300 0.149 0.000 0.940 91 V CB 1.718 33.581 31.823 0.067 0.000 1.021 91 V HN 0.465 nan 8.190 nan 0.000 0.426 92 I N 6.911 127.531 120.570 0.083 0.000 2.342 92 I HA 0.434 4.602 4.170 -0.002 0.000 0.291 92 I C -0.478 175.669 176.117 0.051 0.000 1.010 92 I CA -0.144 61.195 61.300 0.064 0.000 1.308 92 I CB 1.076 39.094 38.000 0.030 0.000 1.400 92 I HN 0.371 nan 8.210 nan 0.000 0.488 93 L N 5.106 126.359 121.223 0.049 0.000 2.381 93 L HA 0.567 4.906 4.340 -0.002 0.000 0.268 93 L C 0.831 177.719 176.870 0.030 0.000 0.997 93 L CA -0.593 54.265 54.840 0.030 0.000 0.818 93 L CB 1.933 43.995 42.059 0.005 0.000 1.310 93 L HN 0.872 nan 8.230 nan 0.000 0.416 94 G N 0.301 109.116 108.800 0.025 0.000 2.143 94 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.248 94 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.248 94 G C 0.343 175.246 174.900 0.004 0.000 0.991 94 G CA 0.065 45.164 45.100 -0.002 0.000 0.689 94 G HN 0.794 nan 8.290 nan 0.000 0.522 95 H N 0.790 119.840 119.070 -0.033 0.000 3.038 95 H HA 0.193 4.747 4.556 -0.002 0.000 0.338 95 H C 1.822 177.126 175.328 -0.040 0.000 1.041 95 H CA 1.121 57.152 56.048 -0.029 0.000 1.394 95 H CB 0.959 30.716 29.762 -0.008 0.000 1.357 95 H HN 0.207 nan 8.280 nan 0.000 0.600 96 S N 3.103 118.514 115.700 -0.481 0.000 2.380 96 S HA -0.227 4.242 4.470 -0.002 0.000 0.229 96 S C 1.719 176.342 174.600 0.039 0.000 1.043 96 S CA 2.080 60.163 58.200 -0.195 0.000 1.038 96 S CB -0.016 63.057 63.200 -0.212 0.000 0.872 96 S HN 0.772 nan 8.310 nan 0.000 0.456 97 E N -0.086 120.291 120.200 0.296 0.000 2.106 97 E HA -0.068 4.280 4.350 -0.002 0.000 0.192 97 E C 2.490 179.275 176.600 0.309 0.000 0.984 97 E CA 0.816 57.404 56.400 0.313 0.000 0.806 97 E CB 0.004 29.932 29.700 0.379 0.000 0.750 97 E HN 0.255 nan 8.360 nan 0.000 0.458 98 R N 0.625 121.294 120.500 0.282 0.000 2.081 98 R HA -0.033 4.306 4.340 -0.002 0.000 0.235 98 R C 2.146 178.504 176.300 0.097 0.000 1.131 98 R CA 1.201 57.444 56.100 0.238 0.000 0.960 98 R CB -0.508 29.866 30.300 0.124 0.000 0.856 98 R HN 0.207 nan 8.270 nan 0.000 0.436 99 R N -0.735 119.692 120.500 -0.122 0.000 2.073 99 R HA -0.049 4.290 4.340 -0.002 0.000 0.229 99 R C 1.631 177.734 176.300 -0.329 0.000 1.120 99 R CA 1.503 57.392 56.100 -0.352 0.000 0.967 99 R CB -0.207 29.631 30.300 -0.770 0.000 0.862 99 R HN 0.498 nan 8.270 nan 0.000 0.436 100 H N -1.510 117.574 119.070 0.023 0.000 2.750 100 H HA 0.156 4.711 4.556 -0.002 0.000 0.263 100 H C 1.523 176.803 175.328 -0.081 0.000 0.964 100 H CA -0.081 55.955 56.048 -0.020 0.000 1.205 100 H CB 0.896 30.646 29.762 -0.020 0.000 1.454 100 H HN -0.095 nan 8.280 nan 0.000 0.503 101 V N -0.511 119.359 119.914 -0.073 0.000 2.788 101 V HA -0.026 4.093 4.120 -0.002 0.000 0.241 101 V C 0.571 176.317 176.094 -0.579 0.000 1.083 101 V CA 1.038 63.106 62.300 -0.386 0.000 1.103 101 V CB 0.009 31.467 31.823 -0.608 0.000 0.800 101 V HN 0.249 nan 8.190 nan 0.000 0.476 102 F N 0.980 120.944 119.950 0.022 0.000 2.639 102 F HA 0.538 5.064 4.527 -0.002 0.000 0.300 102 F C 1.767 177.569 175.800 0.003 0.000 1.109 102 F CA 0.256 58.263 58.000 0.011 0.000 1.335 102 F CB -0.275 38.730 39.000 0.008 0.000 1.014 102 F HN 0.220 nan 8.300 nan 0.000 0.537 103 G N 0.842 109.687 108.800 0.076 0.000 2.258 103 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.274 103 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.274 103 G C 0.119 175.047 174.900 0.047 0.000 1.021 103 G CA -0.028 45.103 45.100 0.051 0.000 0.798 103 G HN 0.453 nan 8.290 nan 0.000 0.507 104 E N 0.986 121.211 120.200 0.042 0.000 2.324 104 E HA 0.360 4.708 4.350 -0.002 0.000 0.271 104 E C 1.077 177.670 176.600 -0.011 0.000 1.028 104 E CA 0.417 56.833 56.400 0.026 0.000 0.890 104 E CB 0.648 30.365 29.700 0.030 0.000 1.004 104 E HN 0.556 nan 8.360 nan 0.000 0.431 105 S N 2.563 118.263 115.700 0.000 0.000 2.645 105 S HA 0.088 4.556 4.470 -0.002 0.000 0.266 105 S C 0.687 175.276 174.600 -0.019 0.000 1.258 105 S CA -0.818 57.379 58.200 -0.006 0.000 0.990 105 S CB 1.214 64.416 63.200 0.004 0.000 0.967 105 S HN 0.398 nan 8.310 nan 0.000 0.556 106 D N 0.732 121.122 120.400 -0.017 0.000 2.123 106 D HA -0.129 4.509 4.640 -0.002 0.000 0.196 106 D C 1.748 178.032 176.300 -0.027 0.000 0.992 106 D CA 1.555 55.541 54.000 -0.023 0.000 0.833 106 D CB -0.337 40.455 40.800 -0.014 0.000 0.954 106 D HN 0.832 nan 8.370 nan 0.000 0.455 107 E N -0.116 120.071 120.200 -0.021 0.000 2.058 107 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 107 E C 2.142 178.715 176.600 -0.046 0.000 0.997 107 E CA 0.605 56.989 56.400 -0.027 0.000 0.801 107 E CB -0.058 29.631 29.700 -0.018 0.000 0.746 107 E HN 0.080 nan 8.360 nan 0.000 0.450 108 L N 0.760 121.957 121.223 -0.042 0.000 2.056 108 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 108 L C 2.046 178.870 176.870 -0.077 0.000 1.078 108 L CA 1.470 56.271 54.840 -0.064 0.000 0.749 108 L CB -0.305 41.737 42.059 -0.028 0.000 0.901 108 L HN 0.179 nan 8.230 nan 0.000 0.433 109 I N -0.226 120.312 120.570 -0.053 0.000 2.286 109 I HA -0.213 3.955 4.170 -0.002 0.000 0.248 109 I C 2.436 178.514 176.117 -0.066 0.000 1.115 109 I CA 1.372 62.640 61.300 -0.053 0.000 1.392 109 I CB -0.963 37.012 38.000 -0.042 0.000 1.065 109 I HN 0.431 nan 8.210 nan 0.000 0.418 110 G N -0.280 108.482 108.800 -0.064 0.000 2.408 110 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.217 110 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.217 110 G C 1.565 176.417 174.900 -0.080 0.000 1.150 110 G CA 0.333 45.392 45.100 -0.068 0.000 0.776 110 G HN 0.394 nan 8.290 nan 0.000 0.542 111 Q N 0.073 119.817 119.800 -0.094 0.000 2.079 111 Q HA -0.033 4.306 4.340 -0.002 0.000 0.200 111 Q C 2.565 178.490 176.000 -0.125 0.000 0.974 111 Q CA 1.192 56.923 55.803 -0.121 0.000 0.840 111 Q CB -0.108 28.529 28.738 -0.167 0.000 0.898 111 Q HN 0.403 nan 8.270 nan 0.000 0.430 112 K N 0.006 120.327 120.400 -0.131 0.000 2.057 112 K HA -0.104 4.215 4.320 -0.002 0.000 0.206 112 K C 2.097 178.662 176.600 -0.058 0.000 1.050 112 K CA 1.166 57.392 56.287 -0.102 0.000 0.935 112 K CB -0.048 32.399 32.500 -0.088 0.000 0.715 112 K HN 0.010 nan 8.250 nan 0.000 0.439 113 V N 1.438 121.306 119.914 -0.076 0.000 2.295 113 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 113 V C 2.354 178.382 176.094 -0.109 0.000 1.049 113 V CA 2.098 64.340 62.300 -0.097 0.000 1.024 113 V CB -0.672 31.080 31.823 -0.119 0.000 0.648 113 V HN 0.368 nan 8.190 nan 0.000 0.447 114 A N -1.116 121.649 122.820 -0.092 0.000 1.902 114 A HA -0.294 4.025 4.320 -0.002 0.000 0.217 114 A C 2.266 179.815 177.584 -0.058 0.000 1.181 114 A CA 2.095 54.081 52.037 -0.085 0.000 0.623 114 A CB -0.863 18.098 19.000 -0.064 0.000 0.818 114 A HN 0.724 nan 8.150 nan 0.000 0.443 115 H N -0.451 118.542 119.070 -0.128 0.000 2.333 115 H HA 0.015 4.569 4.556 -0.002 0.000 0.302 115 H C 2.359 177.622 175.328 -0.109 0.000 1.075 115 H CA 1.335 57.312 56.048 -0.119 0.000 1.348 115 H CB -0.060 29.617 29.762 -0.141 0.000 1.393 115 H HN 0.423 nan 8.280 nan 0.000 0.509 116 A N 1.469 124.203 122.820 -0.145 0.000 1.883 116 A HA -0.140 4.178 4.320 -0.002 0.000 0.217 116 A C 2.737 180.190 177.584 -0.218 0.000 1.186 116 A CA 1.420 53.348 52.037 -0.183 0.000 0.624 116 A CB -0.934 18.010 19.000 -0.093 0.000 0.822 116 A HN 0.423 nan 8.150 nan 0.000 0.444 117 L N -0.906 120.201 121.223 -0.192 0.000 2.046 117 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 117 L C 3.051 179.804 176.870 -0.194 0.000 1.077 117 L CA 1.057 55.779 54.840 -0.198 0.000 0.747 117 L CB -0.538 41.403 42.059 -0.198 0.000 0.896 117 L HN 0.441 nan 8.230 nan 0.000 0.432 118 A N -0.661 122.040 122.820 -0.197 0.000 2.015 118 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 118 A C 2.046 179.506 177.584 -0.206 0.000 1.163 118 A CA 1.174 53.105 52.037 -0.176 0.000 0.646 118 A CB -0.236 18.679 19.000 -0.143 0.000 0.806 118 A HN 0.333 nan 8.150 nan 0.000 0.448 119 E N -1.174 118.851 120.200 -0.292 0.000 2.502 119 E HA 0.142 4.491 4.350 -0.002 0.000 0.194 119 E C 1.183 177.670 176.600 -0.188 0.000 1.062 119 E CA 0.676 56.918 56.400 -0.264 0.000 0.867 119 E CB -0.090 29.391 29.700 -0.365 0.000 0.888 119 E HN 0.791 nan 8.360 nan 0.000 0.510 120 G N 1.164 109.853 108.800 -0.186 0.000 2.141 120 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.231 120 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.231 120 G C 0.266 175.041 174.900 -0.209 0.000 0.984 120 G CA 0.037 45.033 45.100 -0.172 0.000 0.660 120 G HN 0.190 nan 8.290 nan 0.000 0.525 121 L N 0.596 121.685 121.223 -0.223 0.000 2.439 121 L HA 0.629 4.968 4.340 -0.002 0.000 0.261 121 L C 1.403 178.051 176.870 -0.371 0.000 1.153 121 L CA -0.192 54.487 54.840 -0.268 0.000 0.808 121 L CB 0.934 42.885 42.059 -0.180 0.000 1.126 121 L HN 0.201 nan 8.230 nan 0.000 0.460 122 G N 0.741 109.165 108.800 -0.627 0.000 2.448 122 G HA2 0.519 4.478 3.960 -0.002 0.000 0.285 122 G HA3 0.519 4.478 3.960 -0.002 0.000 0.285 122 G C -0.941 173.847 174.900 -0.188 0.000 1.176 122 G CA -0.307 44.310 45.100 -0.805 0.000 0.852 122 G HN 0.307 nan 8.290 nan 0.000 0.530 123 V N 1.975 121.924 119.914 0.059 0.000 2.531 123 V HA 0.340 4.458 4.120 -0.002 0.000 0.301 123 V C -0.190 176.071 176.094 0.278 0.000 1.034 123 V CA -0.554 61.854 62.300 0.180 0.000 0.865 123 V CB 1.761 33.584 31.823 0.001 0.000 0.995 123 V HN 0.634 nan 8.190 nan 0.000 0.424 124 I N 4.399 125.102 120.570 0.222 0.000 2.287 124 I HA 0.526 4.694 4.170 -0.002 0.000 0.290 124 I C 0.647 176.788 176.117 0.039 0.000 1.069 124 I CA -0.072 61.261 61.300 0.055 0.000 1.237 124 I CB 1.137 39.140 38.000 0.005 0.000 1.418 124 I HN 0.699 nan 8.210 nan 0.000 0.481 125 A N 6.406 129.236 122.820 0.016 0.000 2.252 125 A HA 0.509 4.828 4.320 -0.002 0.000 0.309 125 A C -0.305 177.278 177.584 -0.001 0.000 1.285 125 A CA -0.379 51.660 52.037 0.004 0.000 0.900 125 A CB 0.183 19.175 19.000 -0.013 0.000 1.157 125 A HN 0.763 nan 8.150 nan 0.000 0.536 126 C N 3.808 123.103 119.300 -0.007 0.000 2.350 126 C HA 0.716 5.175 4.460 -0.002 0.000 0.348 126 C C 0.478 175.444 174.990 -0.040 0.000 1.260 126 C CA -0.517 58.480 59.018 -0.034 0.000 1.966 126 C CB -0.808 26.896 27.740 -0.060 0.000 2.380 126 C HN 0.753 nan 8.230 nan 0.000 0.535 127 I N 0.645 121.201 120.570 -0.023 0.000 3.042 127 I HA 1.033 5.202 4.170 -0.002 0.000 0.310 127 I C -0.147 175.994 176.117 0.041 0.000 1.117 127 I CA -0.514 60.792 61.300 0.010 0.000 1.003 127 I CB 2.337 40.353 38.000 0.025 0.000 1.228 127 I HN 0.786 nan 8.210 nan 0.000 0.443 128 G N 2.443 111.289 108.800 0.076 0.000 2.384 128 G HA2 0.340 4.299 3.960 -0.002 0.000 0.300 128 G HA3 0.340 4.299 3.960 -0.002 0.000 0.300 128 G C -1.909 173.053 174.900 0.103 0.000 1.582 128 G CA -0.633 44.519 45.100 0.087 0.000 0.875 128 G HN 0.972 nan 8.290 nan 0.000 0.628 129 E N 0.997 121.286 120.200 0.147 0.000 2.248 129 E HA 0.581 4.930 4.350 -0.002 0.000 0.272 129 E C -0.473 176.206 176.600 0.131 0.000 1.008 129 E CA -0.472 56.013 56.400 0.141 0.000 0.856 129 E CB 1.942 31.759 29.700 0.195 0.000 1.120 129 E HN 0.375 nan 8.360 nan 0.000 0.397 130 K N 1.062 121.518 120.400 0.094 0.000 2.090 130 K HA 0.151 4.470 4.320 -0.002 0.000 0.250 130 K C 0.966 177.700 176.600 0.223 0.000 1.004 130 K CA -0.619 55.730 56.287 0.105 0.000 0.919 130 K CB 0.660 33.136 32.500 -0.040 0.000 1.045 130 K HN 0.329 nan 8.250 nan 0.000 0.471 131 L N 2.173 123.529 121.223 0.223 0.000 2.042 131 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 131 L C 1.662 178.521 176.870 -0.019 0.000 1.076 131 L CA 2.003 56.870 54.840 0.045 0.000 0.749 131 L CB -0.625 41.418 42.059 -0.027 0.000 0.893 131 L HN 0.894 nan 8.230 nan 0.000 0.432 132 D N -1.170 119.229 120.400 -0.001 0.000 2.178 132 D HA -0.249 4.390 4.640 -0.002 0.000 0.201 132 D C 1.683 177.981 176.300 -0.003 0.000 0.980 132 D CA 1.585 55.577 54.000 -0.014 0.000 0.842 132 D CB -0.404 40.389 40.800 -0.012 0.000 0.948 132 D HN 0.582 nan 8.370 nan 0.000 0.472 133 E N 0.416 120.628 120.200 0.021 0.000 2.072 133 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 133 E C 2.358 178.978 176.600 0.033 0.000 0.985 133 E CA 0.737 57.155 56.400 0.029 0.000 0.801 133 E CB -0.084 29.644 29.700 0.046 0.000 0.750 133 E HN 0.222 nan 8.360 nan 0.000 0.452 134 R N 1.100 121.635 120.500 0.059 0.000 2.083 134 R HA -0.185 4.154 4.340 -0.002 0.000 0.237 134 R C 2.006 178.292 176.300 -0.023 0.000 1.137 134 R CA 1.527 57.654 56.100 0.044 0.000 0.951 134 R CB 0.064 30.389 30.300 0.042 0.000 0.851 134 R HN 0.019 nan 8.270 nan 0.000 0.434 135 E N 0.212 120.378 120.200 -0.056 0.000 2.150 135 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 135 E C 1.721 178.299 176.600 -0.037 0.000 0.985 135 E CA 1.289 57.651 56.400 -0.064 0.000 0.814 135 E CB -0.203 29.450 29.700 -0.079 0.000 0.752 135 E HN 0.511 nan 8.360 nan 0.000 0.466 136 A N -0.111 122.695 122.820 -0.024 0.000 2.167 136 A HA 0.231 4.550 4.320 -0.002 0.000 0.214 136 A C 1.698 179.274 177.584 -0.014 0.000 1.151 136 A CA 1.223 53.250 52.037 -0.016 0.000 0.735 136 A CB -0.222 18.772 19.000 -0.010 0.000 0.802 136 A HN 0.287 nan 8.150 nan 0.000 0.467 137 G N -0.513 108.278 108.800 -0.014 0.000 2.141 137 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.231 137 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.231 137 G C 0.519 175.406 174.900 -0.021 0.000 0.984 137 G CA 0.235 45.325 45.100 -0.016 0.000 0.660 137 G HN 0.928 nan 8.290 nan 0.000 0.525 138 I N -0.525 120.035 120.570 -0.016 0.000 3.806 138 I HA 0.180 4.349 4.170 -0.002 0.000 0.321 138 I C 2.091 178.182 176.117 -0.044 0.000 1.315 138 I CA 0.507 61.789 61.300 -0.030 0.000 1.148 138 I CB -0.557 37.435 38.000 -0.013 0.000 1.028 138 I HN -0.023 nan 8.210 nan 0.000 0.415 139 T N 1.900 116.439 114.554 -0.025 0.000 2.653 139 T HA -0.210 4.139 4.350 -0.002 0.000 0.268 139 T C 1.670 176.294 174.700 -0.127 0.000 1.035 139 T CA 2.385 64.479 62.100 -0.009 0.000 1.154 139 T CB -0.130 68.763 68.868 0.043 0.000 0.862 139 T HN 0.523 nan 8.240 nan 0.000 0.441 140 E N 0.748 120.801 120.200 -0.246 0.000 2.046 140 E HA -0.019 4.329 4.350 -0.002 0.000 0.190 140 E C 2.164 178.386 176.600 -0.631 0.000 0.982 140 E CA 0.802 56.862 56.400 -0.567 0.000 0.800 140 E CB -0.169 29.159 29.700 -0.621 0.000 0.756 140 E HN 0.412 nan 8.360 nan 0.000 0.449 141 K N 0.912 121.123 120.400 -0.315 0.000 2.097 141 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 141 K C 1.909 178.476 176.600 -0.055 0.000 1.049 141 K CA 1.148 57.356 56.287 -0.131 0.000 0.933 141 K CB 0.017 32.492 32.500 -0.042 0.000 0.717 141 K HN 0.017 nan 8.250 nan 0.000 0.442 142 V N 1.240 121.117 119.914 -0.061 0.000 2.270 142 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 142 V C 2.375 178.463 176.094 -0.010 0.000 1.043 142 V CA 1.743 64.037 62.300 -0.010 0.000 1.014 142 V CB -0.123 31.710 31.823 0.017 0.000 0.645 142 V HN 0.418 nan 8.190 nan 0.000 0.447 143 V N -3.048 116.843 119.914 -0.038 0.000 2.626 143 V HA -0.146 3.972 4.120 -0.002 0.000 0.252 143 V C 2.318 178.407 176.094 -0.009 0.000 1.067 143 V CA 1.584 63.872 62.300 -0.020 0.000 1.081 143 V CB -1.042 30.761 31.823 -0.034 0.000 0.686 143 V HN 0.320 nan 8.190 nan 0.000 0.468 144 F N 1.538 121.334 119.950 -0.256 0.000 2.113 144 F HA 0.036 4.562 4.527 -0.001 0.000 0.297 144 F C 2.633 178.194 175.800 -0.398 0.000 1.103 144 F CA 1.509 59.239 58.000 -0.451 0.000 1.248 144 F CB -0.987 37.894 39.000 -0.198 0.000 0.999 144 F HN 0.339 nan 8.300 nan 0.000 0.475 145 E N 0.111 120.319 120.200 0.014 0.000 2.058 145 E HA -0.257 4.091 4.350 -0.002 0.000 0.194 145 E C 2.085 178.639 176.600 -0.077 0.000 0.997 145 E CA 1.634 58.023 56.400 -0.018 0.000 0.801 145 E CB -0.110 29.602 29.700 0.021 0.000 0.746 145 E HN 0.489 nan 8.360 nan 0.000 0.450 146 Q N -0.459 119.296 119.800 -0.075 0.000 2.084 146 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 146 Q C 2.259 178.174 176.000 -0.142 0.000 0.978 146 Q CA 1.939 57.695 55.803 -0.079 0.000 0.844 146 Q CB -0.008 28.705 28.738 -0.042 0.000 0.898 146 Q HN 0.292 nan 8.270 nan 0.000 0.426 147 T N 1.058 115.456 114.554 -0.261 0.000 2.777 147 T HA -0.161 4.188 4.350 -0.002 0.000 0.266 147 T C 1.693 176.134 174.700 -0.431 0.000 1.040 147 T CA 1.337 63.208 62.100 -0.382 0.000 1.141 147 T CB -0.119 68.346 68.868 -0.672 0.000 0.868 147 T HN 0.240 nan 8.240 nan 0.000 0.444 148 K N 1.195 121.270 120.400 -0.542 0.000 2.032 148 K HA -0.059 4.259 4.320 -0.002 0.000 0.209 148 K C 2.447 179.035 176.600 -0.021 0.000 1.048 148 K CA 1.332 57.507 56.287 -0.186 0.000 0.927 148 K CB -0.334 32.149 32.500 -0.028 0.000 0.712 148 K HN 0.275 nan 8.250 nan 0.000 0.441 149 A N 0.814 123.602 122.820 -0.054 0.000 2.019 149 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 149 A C 1.997 179.563 177.584 -0.030 0.000 1.164 149 A CA 1.272 53.294 52.037 -0.025 0.000 0.644 149 A CB -0.435 18.546 19.000 -0.031 0.000 0.805 149 A HN 0.359 nan 8.150 nan 0.000 0.449 150 I N -0.625 119.918 120.570 -0.045 0.000 2.277 150 I HA -0.163 4.005 4.170 -0.002 0.000 0.243 150 I C 2.897 178.996 176.117 -0.029 0.000 1.094 150 I CA 0.965 62.233 61.300 -0.052 0.000 1.393 150 I CB -0.256 37.713 38.000 -0.051 0.000 1.078 150 I HN 0.300 nan 8.210 nan 0.000 0.417 151 A N 0.231 123.116 122.820 0.107 0.000 1.969 151 A HA -0.209 4.109 4.320 -0.002 0.000 0.218 151 A C 1.828 179.534 177.584 0.204 0.000 1.169 151 A CA 1.742 53.971 52.037 0.321 0.000 0.635 151 A CB -0.537 18.869 19.000 0.676 0.000 0.810 151 A HN 0.329 nan 8.150 nan 0.000 0.445 152 D N 0.243 120.725 120.400 0.137 0.000 2.309 152 D HA -0.075 4.564 4.640 -0.002 0.000 0.212 152 D C 0.766 177.080 176.300 0.023 0.000 0.968 152 D CA 0.780 54.834 54.000 0.089 0.000 0.882 152 D CB -0.159 40.681 40.800 0.066 0.000 0.918 152 D HN 0.456 nan 8.370 nan 0.000 0.503 153 N N -0.146 118.538 118.700 -0.027 0.000 2.204 153 N HA 0.054 4.792 4.740 -0.002 0.000 0.219 153 N C -0.649 174.765 175.510 -0.160 0.000 1.151 153 N CA 0.043 53.046 53.050 -0.079 0.000 0.867 153 N CB 2.227 40.665 38.487 -0.083 0.000 1.043 153 N HN -0.060 nan 8.380 nan 0.000 0.516 154 V N 1.729 121.512 119.914 -0.217 0.000 2.334 154 V HA 0.234 4.352 4.120 -0.002 0.000 0.281 154 V C 0.956 176.898 176.094 -0.253 0.000 1.016 154 V CA -0.484 61.558 62.300 -0.429 0.000 0.832 154 V CB 1.919 33.105 31.823 -1.063 0.000 0.999 154 V HN 0.000 nan 8.190 nan 0.000 0.439 155 K N 1.756 122.046 120.400 -0.183 0.000 2.242 155 K HA 0.133 4.451 4.320 -0.002 0.000 0.200 155 K C 0.126 176.706 176.600 -0.034 0.000 1.050 155 K CA 0.405 56.654 56.287 -0.064 0.000 0.981 155 K CB 0.411 32.880 32.500 -0.052 0.000 0.795 155 K HN 0.586 nan 8.250 nan 0.000 0.477 156 D N -1.048 119.279 120.400 -0.121 0.000 2.620 156 D HA 0.107 4.746 4.640 -0.002 0.000 0.252 156 D C -0.580 175.655 176.300 -0.109 0.000 1.207 156 D CA -0.619 53.356 54.000 -0.041 0.000 0.884 156 D CB 0.587 41.361 40.800 -0.044 0.000 1.262 156 D HN -0.046 nan 8.370 nan 0.000 0.552 157 W N 2.258 123.554 121.300 -0.007 0.000 3.047 157 W HA 0.048 4.705 4.660 -0.005 0.000 0.250 157 W C 2.154 178.672 176.519 -0.003 0.000 1.314 157 W CA -0.079 57.266 57.345 -0.001 0.000 1.540 157 W CB 0.053 29.520 29.460 0.013 0.000 1.127 157 W HN 0.345 nan 8.180 nan 0.000 0.679 158 S N 0.653 116.441 115.700 0.148 0.000 2.380 158 S HA -0.213 4.255 4.470 -0.002 0.000 0.229 158 S C 1.443 176.079 174.600 0.060 0.000 1.043 158 S CA 1.424 59.679 58.200 0.092 0.000 1.038 158 S CB -0.276 62.948 63.200 0.039 0.000 0.872 158 S HN 0.328 nan 8.310 nan 0.000 0.456 159 K N 0.906 121.294 120.400 -0.020 0.000 2.498 159 K HA 0.293 4.612 4.320 -0.002 0.000 0.207 159 K C -0.786 175.775 176.600 -0.065 0.000 1.033 159 K CA 0.041 56.255 56.287 -0.120 0.000 1.138 159 K CB 0.717 33.057 32.500 -0.267 0.000 0.860 159 K HN 0.146 nan 8.250 nan 0.000 0.490 160 V N 1.606 121.547 119.914 0.044 0.000 2.459 160 V HA 0.309 4.428 4.120 -0.002 0.000 0.295 160 V C -0.209 175.977 176.094 0.154 0.000 1.029 160 V CA -0.901 61.445 62.300 0.077 0.000 0.874 160 V CB 2.130 33.911 31.823 -0.070 0.000 0.985 160 V HN -0.159 nan 8.190 nan 0.000 0.438 161 V N 6.006 125.965 119.914 0.075 0.000 2.444 161 V HA 0.456 4.575 4.120 -0.002 0.000 0.294 161 V C -0.201 175.872 176.094 -0.036 0.000 1.022 161 V CA -0.516 61.728 62.300 -0.092 0.000 0.850 161 V CB 1.772 33.272 31.823 -0.539 0.000 0.992 161 V HN 0.641 nan 8.190 nan 0.000 0.426 162 L N 4.079 125.316 121.223 0.022 0.000 2.326 162 L HA 0.743 5.082 4.340 -0.002 0.000 0.278 162 L C 0.455 177.316 176.870 -0.014 0.000 1.092 162 L CA -0.240 54.618 54.840 0.030 0.000 0.810 162 L CB 1.380 43.476 42.059 0.061 0.000 1.153 162 L HN 0.744 nan 8.230 nan 0.000 0.439 163 A N 3.403 126.217 122.820 -0.009 0.000 2.323 163 A HA 0.348 4.667 4.320 -0.002 0.000 0.305 163 A C -1.207 176.378 177.584 0.002 0.000 1.275 163 A CA -0.400 51.634 52.037 -0.006 0.000 0.804 163 A CB 0.361 19.348 19.000 -0.022 0.000 1.152 163 A HN 0.556 nan 8.150 nan 0.000 0.487 164 Y N 2.464 122.693 120.300 -0.119 0.000 2.452 164 Y HA 0.436 4.985 4.550 -0.002 0.000 0.348 164 Y C -0.160 175.650 175.900 -0.151 0.000 0.985 164 Y CA -0.402 57.623 58.100 -0.124 0.000 1.214 164 Y CB 0.548 38.904 38.460 -0.173 0.000 1.136 164 Y HN 0.659 nan 8.280 nan 0.000 0.523 165 E N 8.689 128.457 120.200 -0.721 0.000 2.279 165 E HA 0.274 4.622 4.350 -0.002 0.000 0.252 165 E C -2.802 173.288 176.600 -0.849 0.000 0.894 165 E CA -2.378 53.514 56.400 -0.847 0.000 0.785 165 E CB 1.311 30.684 29.700 -0.546 0.000 1.237 165 E HN 0.456 nan 8.360 nan 0.000 0.418 166 P HA -0.063 nan 4.420 nan 0.000 0.265 166 P C 0.996 177.843 177.300 -0.755 0.000 1.193 166 P CA -0.063 62.492 63.100 -0.908 0.000 0.765 166 P CB 0.911 31.723 31.700 -1.480 0.000 0.823 167 V N 3.756 123.405 119.914 -0.441 0.000 2.392 167 V HA -0.191 3.928 4.120 -0.002 0.000 0.249 167 V C 1.876 177.861 176.094 -0.182 0.000 1.059 167 V CA 1.758 63.913 62.300 -0.242 0.000 1.051 167 V CB -1.240 30.495 31.823 -0.145 0.000 0.658 167 V HN 0.742 nan 8.190 nan 0.000 0.455 168 W N 0.141 121.411 121.300 -0.049 0.000 2.825 168 W HA 0.241 4.899 4.660 -0.002 0.000 0.243 168 W C 1.748 178.265 176.519 -0.003 0.000 1.293 168 W CA 0.700 58.031 57.345 -0.023 0.000 1.403 168 W CB -0.659 28.795 29.460 -0.010 0.000 1.134 168 W HN 0.302 nan 8.180 nan 0.000 0.666 169 A N 0.943 123.523 122.820 -0.401 0.000 2.220 169 A HA 0.240 4.558 4.320 -0.002 0.000 0.211 169 A C 0.883 178.372 177.584 -0.157 0.000 1.176 169 A CA -0.167 51.701 52.037 -0.281 0.000 0.834 169 A CB -0.423 18.233 19.000 -0.573 0.000 0.868 169 A HN 0.175 nan 8.150 nan 0.000 0.488 170 I N 0.835 121.304 120.570 -0.168 0.000 2.363 170 I HA 0.329 4.498 4.170 -0.002 0.000 0.292 170 I C 1.466 177.574 176.117 -0.016 0.000 1.075 170 I CA 0.841 62.081 61.300 -0.099 0.000 1.333 170 I CB 0.334 38.269 38.000 -0.108 0.000 1.415 170 I HN 0.423 nan 8.210 nan 0.000 0.502 171 G N 4.109 112.911 108.800 0.004 0.000 2.184 171 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.264 171 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.264 171 G C 0.832 175.753 174.900 0.036 0.000 0.975 171 G CA 0.757 45.873 45.100 0.026 0.000 0.642 171 G HN 0.662 nan 8.290 nan 0.000 0.536 172 T N -2.534 112.047 114.554 0.045 0.000 3.044 172 T HA 0.433 4.781 4.350 -0.002 0.000 0.250 172 T C 2.447 177.188 174.700 0.069 0.000 1.081 172 T CA 1.542 63.681 62.100 0.065 0.000 1.040 172 T CB 0.396 69.324 68.868 0.101 0.000 0.962 172 T HN 2.127 nan 8.240 nan 0.000 0.506 173 G N 2.156 110.994 108.800 0.065 0.000 2.184 173 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.264 173 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.264 173 G C -0.029 174.928 174.900 0.096 0.000 0.975 173 G CA -0.031 45.110 45.100 0.067 0.000 0.642 173 G HN 0.585 nan 8.290 nan 0.000 0.536 174 N N 1.505 120.287 118.700 0.136 0.000 2.955 174 N HA 0.410 5.149 4.740 -0.002 0.000 0.242 174 N C 0.397 176.060 175.510 0.255 0.000 1.123 174 N CA 0.525 53.700 53.050 0.208 0.000 0.949 174 N CB 1.254 39.908 38.487 0.278 0.000 1.214 174 N HN 0.626 nan 8.380 nan 0.000 0.504 175 S N 0.038 115.855 115.700 0.196 0.000 2.603 175 S HA 0.183 4.652 4.470 -0.002 0.000 0.268 175 S C 0.743 175.500 174.600 0.262 0.000 1.317 175 S CA -0.776 57.549 58.200 0.208 0.000 1.012 175 S CB 1.233 64.539 63.200 0.176 0.000 0.926 175 S HN 0.398 nan 8.310 nan 0.000 0.539 176 S N 1.924 117.754 115.700 0.217 0.000 2.560 176 S HA 0.174 4.643 4.470 -0.002 0.000 0.284 176 S C 0.344 174.981 174.600 0.061 0.000 1.327 176 S CA -0.427 57.910 58.200 0.229 0.000 1.055 176 S CB -0.520 62.783 63.200 0.171 0.000 0.868 176 S HN 0.788 nan 8.310 nan 0.000 0.506 177 T N 6.800 121.425 114.554 0.118 0.000 2.906 177 T HA 0.135 4.484 4.350 -0.002 0.000 0.320 177 T C -1.423 173.266 174.700 -0.018 0.000 1.088 177 T CA -0.562 61.566 62.100 0.047 0.000 1.120 177 T CB 0.299 69.208 68.868 0.068 0.000 1.000 177 T HN 0.575 nan 8.240 nan 0.000 0.550 178 P HA -0.172 nan 4.420 nan 0.000 0.215 178 P C 1.746 179.037 177.300 -0.014 0.000 1.163 178 P CA 1.204 64.280 63.100 -0.039 0.000 0.894 178 P CB 0.106 31.800 31.700 -0.010 0.000 0.791 179 Q N -0.671 119.137 119.800 0.014 0.000 2.061 179 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 179 Q C 2.378 178.410 176.000 0.053 0.000 0.984 179 Q CA 1.664 57.486 55.803 0.031 0.000 0.846 179 Q CB -0.363 28.395 28.738 0.034 0.000 0.902 179 Q HN 0.403 nan 8.270 nan 0.000 0.421 180 Q N -0.700 119.146 119.800 0.077 0.000 2.096 180 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 180 Q C 1.977 178.079 176.000 0.171 0.000 0.982 180 Q CA 1.371 57.258 55.803 0.140 0.000 0.850 180 Q CB -0.135 28.732 28.738 0.215 0.000 0.901 180 Q HN 0.373 nan 8.270 nan 0.000 0.422 181 A N 0.693 123.582 122.820 0.116 0.000 1.872 181 A HA -0.238 4.080 4.320 -0.002 0.000 0.214 181 A C 2.040 179.726 177.584 0.169 0.000 1.187 181 A CA 1.535 53.684 52.037 0.187 0.000 0.614 181 A CB -0.555 18.364 19.000 -0.135 0.000 0.826 181 A HN 0.276 nan 8.150 nan 0.000 0.442 182 Q N 0.612 120.436 119.800 0.041 0.000 2.112 182 Q HA -0.248 4.091 4.340 -0.002 0.000 0.206 182 Q C 1.858 177.909 176.000 0.086 0.000 0.987 182 Q CA 2.646 58.474 55.803 0.041 0.000 0.858 182 Q CB -0.454 28.299 28.738 0.026 0.000 0.905 182 Q HN 0.773 nan 8.270 nan 0.000 0.420 183 E N -1.218 119.027 120.200 0.074 0.000 2.106 183 E HA -0.116 4.232 4.350 -0.002 0.000 0.192 183 E C 1.735 178.353 176.600 0.030 0.000 0.984 183 E CA 1.385 57.817 56.400 0.054 0.000 0.806 183 E CB -0.071 29.657 29.700 0.046 0.000 0.750 183 E HN 0.264 nan 8.360 nan 0.000 0.458 184 V N 1.030 120.944 119.914 -0.001 0.000 2.379 184 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 184 V C 2.290 178.313 176.094 -0.119 0.000 1.044 184 V CA 2.003 64.197 62.300 -0.177 0.000 1.036 184 V CB -0.743 30.724 31.823 -0.593 0.000 0.664 184 V HN 0.449 nan 8.190 nan 0.000 0.453 185 H N -0.253 118.759 119.070 -0.096 0.000 2.353 185 H HA -0.165 4.389 4.556 -0.002 0.000 0.300 185 H C 2.451 177.774 175.328 -0.009 0.000 1.090 185 H CA 1.846 57.878 56.048 -0.026 0.000 1.327 185 H CB 0.244 30.024 29.762 0.030 0.000 1.383 185 H HN 0.526 nan 8.280 nan 0.000 0.508 186 E N 1.239 121.510 120.200 0.118 0.000 2.051 186 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 186 E C 2.052 178.702 176.600 0.082 0.000 0.991 186 E CA 0.915 57.353 56.400 0.064 0.000 0.799 186 E CB 0.199 29.931 29.700 0.053 0.000 0.748 186 E HN 0.370 nan 8.360 nan 0.000 0.449 187 K N 0.136 120.600 120.400 0.106 0.000 2.057 187 K HA -0.112 4.206 4.320 -0.002 0.000 0.206 187 K C 2.284 179.073 176.600 0.315 0.000 1.050 187 K CA 0.881 57.299 56.287 0.219 0.000 0.935 187 K CB -0.086 32.522 32.500 0.180 0.000 0.715 187 K HN 0.185 nan 8.250 nan 0.000 0.439 188 L N 0.431 121.769 121.223 0.190 0.000 2.083 188 L HA -0.168 4.170 4.340 -0.002 0.000 0.209 188 L C 2.687 179.622 176.870 0.108 0.000 1.083 188 L CA 1.150 56.077 54.840 0.146 0.000 0.752 188 L CB -0.297 41.745 42.059 -0.029 0.000 0.899 188 L HN 0.164 nan 8.230 nan 0.000 0.433 189 R N 0.083 120.618 120.500 0.059 0.000 2.090 189 R HA -0.101 4.238 4.340 -0.002 0.000 0.228 189 R C 2.268 178.572 176.300 0.007 0.000 1.110 189 R CA 1.215 57.321 56.100 0.009 0.000 0.973 189 R CB -0.388 29.901 30.300 -0.018 0.000 0.869 189 R HN 0.358 nan 8.270 nan 0.000 0.440 190 G N -0.219 108.608 108.800 0.046 0.000 2.432 190 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.219 190 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.219 190 G C 1.119 176.018 174.900 -0.001 0.000 1.135 190 G CA 0.551 45.667 45.100 0.026 0.000 0.767 190 G HN 0.530 nan 8.290 nan 0.000 0.550 191 W N 1.015 122.222 121.300 -0.155 0.000 2.358 191 W HA 0.019 4.678 4.660 -0.002 0.000 0.303 191 W C 2.361 178.796 176.519 -0.141 0.000 1.208 191 W CA 1.130 58.316 57.345 -0.266 0.000 1.274 191 W CB -0.161 28.931 29.460 -0.614 0.000 1.138 191 W HN 0.120 nan 8.180 nan 0.000 0.515 192 L N 0.487 121.772 121.223 0.103 0.000 2.083 192 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 192 L C 2.549 179.274 176.870 -0.241 0.000 1.083 192 L CA 1.646 56.423 54.840 -0.104 0.000 0.752 192 L CB -0.909 41.021 42.059 -0.215 0.000 0.899 192 L HN -0.045 nan 8.230 nan 0.000 0.433 193 K N -0.362 119.922 120.400 -0.192 0.000 2.026 193 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 193 K C 2.422 178.865 176.600 -0.260 0.000 1.048 193 K CA 1.672 57.843 56.287 -0.193 0.000 0.929 193 K CB -0.065 32.354 32.500 -0.135 0.000 0.713 193 K HN 0.099 nan 8.250 nan 0.000 0.439 194 S N -0.726 114.768 115.700 -0.345 0.000 2.387 194 S HA -0.115 4.354 4.470 -0.002 0.000 0.226 194 S C 1.468 175.641 174.600 -0.710 0.000 1.026 194 S CA 1.207 59.103 58.200 -0.507 0.000 0.972 194 S CB -0.132 62.713 63.200 -0.592 0.000 0.814 194 S HN 0.482 nan 8.310 nan 0.000 0.477 195 H N -1.124 117.532 119.070 -0.690 0.000 2.681 195 H HA 0.372 4.926 4.556 -0.003 0.000 0.268 195 H C 1.602 176.676 175.328 -0.424 0.000 0.967 195 H CA 0.882 56.486 56.048 -0.739 0.000 1.233 195 H CB 0.568 29.396 29.762 -1.557 0.000 1.445 195 H HN 0.228 nan 8.280 nan 0.000 0.494 196 V N -0.919 118.842 119.914 -0.255 0.000 3.204 196 V HA 0.250 4.368 4.120 -0.002 0.000 0.218 196 V C 0.474 176.482 176.094 -0.144 0.000 1.159 196 V CA 0.669 62.885 62.300 -0.140 0.000 1.282 196 V CB 0.421 32.136 31.823 -0.181 0.000 1.225 196 V HN 0.402 nan 8.190 nan 0.000 0.509 197 S N -1.330 114.262 115.700 -0.180 0.000 2.615 197 S HA 0.300 4.768 4.470 -0.002 0.000 0.268 197 S C -0.095 174.417 174.600 -0.147 0.000 1.146 197 S CA 0.051 58.167 58.200 -0.140 0.000 0.818 197 S CB 1.579 64.725 63.200 -0.090 0.000 1.111 197 S HN 0.240 nan 8.310 nan 0.000 0.465 198 D N 1.038 121.372 120.400 -0.112 0.000 2.117 198 D HA 0.062 4.700 4.640 -0.002 0.000 0.198 198 D C 2.122 178.372 176.300 -0.083 0.000 0.982 198 D CA 2.013 55.956 54.000 -0.095 0.000 0.828 198 D CB -0.416 40.341 40.800 -0.071 0.000 0.967 198 D HN 0.737 nan 8.370 nan 0.000 0.464 199 A N -0.213 122.566 122.820 -0.067 0.000 1.978 199 A HA -0.125 4.194 4.320 -0.002 0.000 0.220 199 A C 2.446 179.992 177.584 -0.063 0.000 1.170 199 A CA 1.500 53.509 52.037 -0.047 0.000 0.636 199 A CB -0.661 18.324 19.000 -0.025 0.000 0.810 199 A HN 0.229 nan 8.150 nan 0.000 0.448 200 V N -0.605 119.239 119.914 -0.116 0.000 2.488 200 V HA -0.125 3.993 4.120 -0.002 0.000 0.246 200 V C 3.003 178.957 176.094 -0.233 0.000 1.046 200 V CA 1.567 63.748 62.300 -0.198 0.000 1.053 200 V CB -0.923 30.677 31.823 -0.372 0.000 0.679 200 V HN 0.605 nan 8.190 nan 0.000 0.458 201 A N -0.545 122.150 122.820 -0.208 0.000 1.902 201 A HA -0.232 4.086 4.320 -0.002 0.000 0.217 201 A C 2.139 179.663 177.584 -0.099 0.000 1.181 201 A CA 1.551 53.491 52.037 -0.162 0.000 0.623 201 A CB -0.376 18.544 19.000 -0.135 0.000 0.818 201 A HN 0.545 nan 8.150 nan 0.000 0.443 202 Q N 0.018 119.774 119.800 -0.073 0.000 2.311 202 Q HA -0.066 4.273 4.340 -0.002 0.000 0.203 202 Q C 2.139 178.132 176.000 -0.012 0.000 0.954 202 Q CA 1.562 57.343 55.803 -0.037 0.000 0.885 202 Q CB -0.251 28.473 28.738 -0.023 0.000 0.963 202 Q HN 0.820 nan 8.270 nan 0.000 0.471 203 S N -0.981 114.711 115.700 -0.013 0.000 2.511 203 S HA 0.088 4.557 4.470 -0.002 0.000 0.214 203 S C 0.908 175.530 174.600 0.038 0.000 0.997 203 S CA -0.322 57.891 58.200 0.023 0.000 0.908 203 S CB 0.176 63.397 63.200 0.035 0.000 0.803 203 S HN -0.008 nan 8.310 nan 0.000 0.504 204 T N 3.770 118.328 114.554 0.007 0.000 2.761 204 T HA 0.393 4.742 4.350 -0.002 0.000 0.296 204 T C -0.135 174.584 174.700 0.032 0.000 0.934 204 T CA -0.319 61.803 62.100 0.037 0.000 1.091 204 T CB 0.483 69.334 68.868 -0.028 0.000 0.896 204 T HN 0.185 nan 8.240 nan 0.000 0.515 205 R N 2.913 123.435 120.500 0.037 0.000 2.449 205 R HA 0.304 4.643 4.340 -0.002 0.000 0.296 205 R C -0.139 176.165 176.300 0.006 0.000 1.047 205 R CA 0.149 56.255 56.100 0.011 0.000 1.018 205 R CB -0.062 30.206 30.300 -0.053 0.000 0.962 205 R HN 0.595 nan 8.270 nan 0.000 0.428 206 I N 5.852 126.459 120.570 0.062 0.000 2.354 206 I HA 0.315 4.484 4.170 -0.002 0.000 0.286 206 I C 0.155 176.422 176.117 0.251 0.000 1.007 206 I CA -0.710 60.645 61.300 0.091 0.000 1.167 206 I CB 0.810 38.850 38.000 0.066 0.000 1.320 206 I HN 0.535 nan 8.210 nan 0.000 0.458 207 I N 3.326 124.004 120.570 0.179 0.000 2.577 207 I HA 0.515 4.684 4.170 -0.002 0.000 0.305 207 I C -1.104 175.252 176.117 0.398 0.000 0.986 207 I CA -0.758 60.667 61.300 0.208 0.000 1.189 207 I CB 1.697 39.726 38.000 0.048 0.000 1.355 207 I HN 0.454 nan 8.210 nan 0.000 0.476 208 Y N 3.512 123.981 120.300 0.282 0.000 2.387 208 Y HA 0.795 5.344 4.550 -0.002 0.000 0.330 208 Y C -0.036 176.038 175.900 0.289 0.000 1.133 208 Y CA -0.296 58.023 58.100 0.365 0.000 1.152 208 Y CB 1.694 40.359 38.460 0.342 0.000 1.215 208 Y HN 0.876 nan 8.280 nan 0.000 0.466 209 G N 0.947 109.116 108.800 -1.052 0.000 2.690 209 G HA2 0.540 4.498 3.960 -0.002 0.000 0.293 209 G HA3 0.540 4.498 3.960 -0.002 0.000 0.293 209 G C -0.822 173.408 174.900 -1.117 0.000 1.399 209 G CA -0.646 43.976 45.100 -0.797 0.000 0.890 209 G HN 1.427 nan 8.290 nan 0.000 0.485 210 G N -0.557 107.936 108.800 -0.512 0.000 2.421 210 G HA2 0.411 4.370 3.960 -0.002 0.000 0.360 210 G HA3 0.411 4.370 3.960 -0.002 0.000 0.360 210 G C 0.317 175.197 174.900 -0.034 0.000 1.219 210 G CA 0.276 45.191 45.100 -0.309 0.000 1.257 210 G HN 1.915 nan 8.290 nan 0.000 0.609 211 S N -2.015 113.678 115.700 -0.013 0.000 3.682 211 S HA -0.213 4.256 4.470 -0.002 0.000 0.354 211 S C 0.898 175.533 174.600 0.058 0.000 1.034 211 S CA 0.682 58.904 58.200 0.037 0.000 1.084 211 S CB -1.381 61.854 63.200 0.057 0.000 0.903 211 S HN 1.757 nan 8.310 nan 0.000 0.470 212 V N 2.282 122.218 119.914 0.036 0.000 2.572 212 V HA 0.503 4.622 4.120 -0.002 0.000 0.291 212 V C 1.050 177.103 176.094 -0.069 0.000 1.039 212 V CA 0.721 62.990 62.300 -0.051 0.000 1.055 212 V CB 1.175 32.880 31.823 -0.197 0.000 0.969 212 V HN 0.712 nan 8.190 nan 0.000 0.482 213 T N 1.276 115.778 114.554 -0.087 0.000 2.887 213 T HA 0.558 4.907 4.350 -0.002 0.000 0.292 213 T C 1.205 175.864 174.700 -0.070 0.000 1.087 213 T CA -0.032 62.040 62.100 -0.047 0.000 1.009 213 T CB 1.726 70.587 68.868 -0.011 0.000 1.203 213 T HN 0.641 nan 8.240 nan 0.000 0.518 214 G N -0.025 108.759 108.800 -0.027 0.000 2.450 214 G HA2 0.045 4.003 3.960 -0.002 0.000 0.220 214 G HA3 0.045 4.003 3.960 -0.002 0.000 0.220 214 G C 1.427 176.316 174.900 -0.018 0.000 1.130 214 G CA 0.734 45.822 45.100 -0.020 0.000 0.760 214 G HN 1.121 nan 8.290 nan 0.000 0.557 215 G N 0.658 109.451 108.800 -0.013 0.000 2.484 215 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.218 215 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.218 215 G C 1.355 176.250 174.900 -0.008 0.000 1.130 215 G CA 1.045 46.142 45.100 -0.006 0.000 0.784 215 G HN 0.715 nan 8.290 nan 0.000 0.543 216 N N -0.875 117.811 118.700 -0.023 0.000 2.181 216 N HA -0.021 4.718 4.740 -0.002 0.000 0.207 216 N C 2.118 177.609 175.510 -0.032 0.000 1.182 216 N CA 0.503 53.542 53.050 -0.018 0.000 0.893 216 N CB -0.292 38.192 38.487 -0.006 0.000 1.032 216 N HN 0.296 nan 8.380 nan 0.000 0.513 217 C N 0.762 120.011 119.300 -0.086 0.000 2.440 217 C HA 0.138 4.597 4.460 -0.002 0.000 0.278 217 C C 2.434 177.511 174.990 0.145 0.000 1.295 217 C CA 0.312 59.256 59.018 -0.124 0.000 1.738 217 C CB -0.893 26.686 27.740 -0.269 0.000 1.987 217 C HN 0.269 nan 8.230 nan 0.000 0.492 218 K N 0.866 121.311 120.400 0.075 0.000 2.032 218 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 218 K C 2.245 178.884 176.600 0.066 0.000 1.048 218 K CA 1.848 58.172 56.287 0.061 0.000 0.927 218 K CB -0.328 32.180 32.500 0.013 0.000 0.712 218 K HN 0.574 nan 8.250 nan 0.000 0.441 219 E N 0.874 121.106 120.200 0.054 0.000 2.106 219 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 219 E C 2.196 178.832 176.600 0.061 0.000 0.984 219 E CA 0.766 57.190 56.400 0.039 0.000 0.806 219 E CB -0.143 29.570 29.700 0.022 0.000 0.750 219 E HN 0.287 nan 8.360 nan 0.000 0.458 220 L N 0.334 121.630 121.223 0.122 0.000 2.093 220 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 220 L C 2.411 179.378 176.870 0.161 0.000 1.085 220 L CA 1.153 56.084 54.840 0.151 0.000 0.755 220 L CB -0.332 41.910 42.059 0.306 0.000 0.904 220 L HN 0.039 nan 8.230 nan 0.000 0.435 221 A N -0.603 122.373 122.820 0.259 0.000 2.119 221 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 221 A C 2.358 179.950 177.584 0.013 0.000 1.152 221 A CA 1.203 53.324 52.037 0.139 0.000 0.708 221 A CB -0.420 18.706 19.000 0.211 0.000 0.805 221 A HN 0.475 nan 8.150 nan 0.000 0.460 222 S N -0.601 115.103 115.700 0.007 0.000 2.561 222 S HA 0.032 4.501 4.470 -0.002 0.000 0.225 222 S C 0.626 175.224 174.600 -0.003 0.000 0.977 222 S CA -0.142 58.043 58.200 -0.024 0.000 0.926 222 S CB -0.185 62.998 63.200 -0.029 0.000 0.769 222 S HN 0.457 nan 8.310 nan 0.000 0.533 223 Q N 1.480 121.286 119.800 0.010 0.000 2.332 223 Q HA 0.135 4.474 4.340 -0.002 0.000 0.263 223 Q C 0.876 176.920 176.000 0.074 0.000 0.979 223 Q CA 0.031 55.848 55.803 0.023 0.000 0.885 223 Q CB 0.389 29.117 28.738 -0.017 0.000 1.218 223 Q HN 0.469 nan 8.270 nan 0.000 0.405 224 H N 2.627 121.688 119.070 -0.016 0.000 2.390 224 H HA -0.140 4.415 4.556 -0.002 0.000 0.298 224 H C 0.172 175.507 175.328 0.011 0.000 1.106 224 H CA 1.860 57.907 56.048 -0.001 0.000 1.297 224 H CB 0.600 30.366 29.762 0.007 0.000 1.375 224 H HN 0.558 nan 8.280 nan 0.000 0.509 225 D N -0.452 119.972 120.400 0.040 0.000 2.433 225 D HA 0.086 4.725 4.640 -0.002 0.000 0.211 225 D C -0.257 176.058 176.300 0.024 0.000 1.114 225 D CA 0.010 54.006 54.000 -0.007 0.000 0.837 225 D CB 1.195 41.996 40.800 0.002 0.000 0.984 225 D HN 0.045 nan 8.370 nan 0.000 0.505 226 V N 2.151 122.005 119.914 -0.100 0.000 2.406 226 V HA 0.098 4.216 4.120 -0.002 0.000 0.272 226 V C 0.626 176.695 176.094 -0.040 0.000 1.043 226 V CA -0.099 62.059 62.300 -0.237 0.000 0.915 226 V CB 1.794 33.416 31.823 -0.335 0.000 0.988 226 V HN -0.064 nan 8.190 nan 0.000 0.466 227 D N 3.517 123.915 120.400 -0.003 0.000 2.395 227 D HA 0.422 5.060 4.640 -0.002 0.000 0.213 227 D C 0.829 177.051 176.300 -0.130 0.000 1.110 227 D CA 1.014 55.048 54.000 0.057 0.000 0.835 227 D CB 1.344 42.185 40.800 0.068 0.000 0.965 227 D HN 0.813 nan 8.370 nan 0.000 0.505 228 G N 0.011 108.546 108.800 -0.443 0.000 2.278 228 G HA2 0.161 4.120 3.960 -0.002 0.000 0.265 228 G HA3 0.161 4.120 3.960 -0.002 0.000 0.265 228 G C -1.739 172.580 174.900 -0.968 0.000 1.329 228 G CA -1.042 43.393 45.100 -1.108 0.000 1.017 228 G HN 0.011 nan 8.290 nan 0.000 0.472 229 F N -0.876 119.029 119.950 -0.075 0.000 2.601 229 F HA 0.750 5.276 4.527 -0.001 0.000 0.309 229 F C -0.392 175.451 175.800 0.072 0.000 1.089 229 F CA -0.835 57.201 58.000 0.061 0.000 0.940 229 F CB 2.176 41.229 39.000 0.089 0.000 1.273 229 F HN 0.493 nan 8.300 nan 0.000 0.450 230 L N 3.078 124.455 121.223 0.258 0.000 2.287 230 L HA 0.793 5.132 4.340 -0.002 0.000 0.287 230 L C -1.162 175.793 176.870 0.142 0.000 1.022 230 L CA -0.619 54.322 54.840 0.167 0.000 0.814 230 L CB 1.317 43.427 42.059 0.086 0.000 1.217 230 L HN 0.386 nan 8.230 nan 0.000 0.420 231 V N 5.953 125.969 119.914 0.169 0.000 2.409 231 V HA 0.626 4.745 4.120 -0.002 0.000 0.291 231 V C 0.686 176.829 176.094 0.082 0.000 1.020 231 V CA 0.024 62.417 62.300 0.154 0.000 0.848 231 V CB 0.830 32.843 31.823 0.317 0.000 0.990 231 V HN 0.892 nan 8.190 nan 0.000 0.430 232 G N 3.312 112.146 108.800 0.058 0.000 2.549 232 G HA2 0.237 4.196 3.960 -0.002 0.000 0.219 232 G HA3 0.237 4.196 3.960 -0.002 0.000 0.219 232 G C 1.446 176.369 174.900 0.038 0.000 1.677 232 G CA 0.711 45.839 45.100 0.047 0.000 0.929 232 G HN 0.872 nan 8.290 nan 0.000 0.549 233 G N 0.984 109.803 108.800 0.033 0.000 2.513 233 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.219 233 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.219 233 G C 1.916 176.826 174.900 0.017 0.000 1.160 233 G CA 1.886 46.998 45.100 0.021 0.000 0.767 233 G HN 0.829 nan 8.290 nan 0.000 0.571 234 A N 0.808 123.652 122.820 0.040 0.000 2.167 234 A HA 0.199 4.518 4.320 -0.002 0.000 0.214 234 A C 2.554 180.188 177.584 0.083 0.000 1.151 234 A CA 1.759 53.835 52.037 0.066 0.000 0.735 234 A CB -0.417 18.636 19.000 0.087 0.000 0.802 234 A HN 0.723 nan 8.150 nan 0.000 0.467 235 S N -0.133 115.562 115.700 -0.009 0.000 2.474 235 S HA 0.004 4.473 4.470 -0.002 0.000 0.235 235 S C 1.371 175.815 174.600 -0.260 0.000 0.997 235 S CA 0.977 58.981 58.200 -0.325 0.000 0.949 235 S CB -0.529 62.432 63.200 -0.399 0.000 0.766 235 S HN 0.483 nan 8.310 nan 0.000 0.517 236 L N -0.193 120.936 121.223 -0.157 0.000 2.592 236 L HA 0.356 4.695 4.340 -0.002 0.000 0.227 236 L C 0.456 177.245 176.870 -0.134 0.000 1.127 236 L CA 0.128 54.834 54.840 -0.223 0.000 0.884 236 L CB -0.181 41.773 42.059 -0.174 0.000 1.065 236 L HN 0.142 nan 8.230 nan 0.000 0.457 237 K N -0.626 119.746 120.400 -0.047 0.000 2.340 237 K HA 0.363 4.682 4.320 -0.002 0.000 0.244 237 K C -1.802 174.833 176.600 0.059 0.000 0.973 237 K CA -1.771 54.517 56.287 0.001 0.000 0.828 237 K CB 1.608 34.119 32.500 0.019 0.000 1.226 237 K HN -0.404 nan 8.250 nan 0.000 0.437 238 P HA -0.250 nan 4.420 nan 0.000 0.218 238 P C 0.668 178.024 177.300 0.093 0.000 1.148 238 P CA 1.193 64.333 63.100 0.066 0.000 0.822 238 P CB 0.140 31.861 31.700 0.035 0.000 0.784 239 E N -1.086 119.165 120.200 0.085 0.000 2.401 239 E HA -0.207 4.141 4.350 -0.002 0.000 0.199 239 E C 1.616 178.292 176.600 0.127 0.000 1.023 239 E CA 0.324 56.772 56.400 0.080 0.000 0.859 239 E CB -1.029 28.703 29.700 0.054 0.000 0.780 239 E HN 0.137 nan 8.360 nan 0.000 0.523 240 F N 1.935 121.897 119.950 0.019 0.000 2.154 240 F HA -0.228 4.298 4.527 -0.002 0.000 0.301 240 F C 1.976 177.805 175.800 0.047 0.000 1.087 240 F CA 1.260 59.282 58.000 0.037 0.000 1.274 240 F CB -0.324 38.711 39.000 0.058 0.000 1.009 240 F HN -0.097 nan 8.300 nan 0.000 0.485 241 V N 0.391 120.319 119.914 0.023 0.000 2.332 241 V HA -0.326 3.793 4.120 -0.002 0.000 0.248 241 V C 2.122 178.179 176.094 -0.062 0.000 1.055 241 V CA 2.283 64.549 62.300 -0.056 0.000 1.038 241 V CB -0.726 31.107 31.823 0.015 0.000 0.651 241 V HN 0.276 nan 8.190 nan 0.000 0.450 242 D N -0.209 120.180 120.400 -0.019 0.000 2.219 242 D HA -0.089 4.550 4.640 -0.002 0.000 0.205 242 D C 2.022 178.319 176.300 -0.006 0.000 0.970 242 D CA 1.220 55.217 54.000 -0.005 0.000 0.851 242 D CB -0.057 40.747 40.800 0.007 0.000 0.943 242 D HN 0.435 nan 8.370 nan 0.000 0.488 243 I N 0.581 121.124 120.570 -0.046 0.000 2.333 243 I HA -0.152 4.016 4.170 -0.002 0.000 0.246 243 I C 2.414 178.573 176.117 0.070 0.000 1.106 243 I CA 0.412 61.702 61.300 -0.017 0.000 1.411 243 I CB -0.054 37.897 38.000 -0.081 0.000 1.082 243 I HN -0.111 nan 8.210 nan 0.000 0.420 244 I N 1.282 121.758 120.570 -0.157 0.000 2.185 244 I HA -0.322 3.847 4.170 -0.002 0.000 0.246 244 I C 0.965 177.172 176.117 0.150 0.000 1.088 244 I CA 1.440 62.698 61.300 -0.070 0.000 1.347 244 I CB -0.400 37.451 38.000 -0.249 0.000 1.041 244 I HN 0.335 nan 8.210 nan 0.000 0.415 245 N N 0.942 119.689 118.700 0.078 0.000 2.378 245 N HA 0.219 4.958 4.740 -0.002 0.000 0.243 245 N C 1.186 176.723 175.510 0.046 0.000 1.137 245 N CA 0.366 53.470 53.050 0.090 0.000 0.862 245 N CB 0.600 39.125 38.487 0.065 0.000 1.116 245 N HN 0.234 nan 8.380 nan 0.000 0.499 246 A N 0.750 123.616 122.820 0.077 0.000 2.015 246 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 246 A C 1.847 179.348 177.584 -0.139 0.000 1.163 246 A CA 1.149 53.219 52.037 0.055 0.000 0.646 246 A CB -0.008 19.200 19.000 0.346 0.000 0.806 246 A HN 0.185 nan 8.150 nan 0.000 0.448 247 K N -0.790 119.369 120.400 -0.402 0.000 2.404 247 K HA 0.146 4.465 4.320 -0.002 0.000 0.194 247 K C -0.247 175.918 176.600 -0.726 0.000 1.023 247 K CA 0.126 56.052 56.287 -0.603 0.000 1.094 247 K CB 0.150 32.124 32.500 -0.878 0.000 0.841 247 K HN 0.564 nan 8.250 nan 0.000 0.523 248 H N 0.000 119.009 119.070 -0.102 0.000 2.539 248 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 248 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 248 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496