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 3ln4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRESLRN LRGYYNQSEA GSHTLQRMYG DATA SEQUENCE CDVGPDGRLL RGHNQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGTCVEWLRR YLENGKDTLE RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.732 174.900 -0.279 0.000 0.946 1 G CA 0.000 45.010 45.100 -0.149 0.000 0.502 2 S N -0.618 114.889 115.700 -0.323 0.000 2.632 2 S HA 0.802 5.270 4.470 -0.003 0.000 0.271 2 S C -0.461 173.817 174.600 -0.537 0.000 1.260 2 S CA -0.391 57.643 58.200 -0.277 0.000 1.010 2 S CB 1.301 64.422 63.200 -0.131 0.000 0.965 2 S HN 0.761 nan 8.310 nan 0.000 0.534 3 H N -0.413 118.666 119.070 0.015 0.000 2.985 3 H HA 0.655 5.209 4.556 -0.003 0.000 0.360 3 H C -1.047 174.308 175.328 0.044 0.000 1.221 3 H CA -0.767 55.299 56.048 0.030 0.000 1.121 3 H CB 2.048 31.823 29.762 0.022 0.000 1.854 3 H HN 0.707 nan 8.280 nan 0.000 0.551 4 S N 1.139 116.963 115.700 0.208 0.000 2.546 4 S HA 0.450 4.919 4.470 -0.003 0.000 0.274 4 S C -0.704 173.998 174.600 0.170 0.000 1.121 4 S CA -0.732 57.559 58.200 0.153 0.000 0.887 4 S CB 2.585 65.847 63.200 0.104 0.000 1.094 4 S HN 0.533 nan 8.310 nan 0.000 0.474 5 M N 2.726 122.415 119.600 0.148 0.000 2.311 5 M HA 0.711 5.189 4.480 -0.003 0.000 0.325 5 M C -1.213 175.112 176.300 0.043 0.000 1.061 5 M CA -0.459 54.932 55.300 0.152 0.000 0.957 5 M CB 1.302 34.018 32.600 0.192 0.000 1.646 5 M HN 0.612 nan 8.290 nan 0.000 0.434 6 R N 2.810 123.284 120.500 -0.042 0.000 2.604 6 R HA 0.522 4.861 4.340 -0.003 0.000 0.281 6 R C -2.343 173.660 176.300 -0.494 0.000 1.020 6 R CA -0.341 55.580 56.100 -0.299 0.000 0.899 6 R CB 1.436 31.535 30.300 -0.336 0.000 1.205 6 R HN 0.650 nan 8.270 nan 0.000 0.450 7 Y N 3.216 123.157 120.300 -0.599 0.000 2.387 7 Y HA 0.539 5.087 4.550 -0.003 0.000 0.336 7 Y C -0.575 174.925 175.900 -0.667 0.000 1.067 7 Y CA -0.385 57.420 58.100 -0.491 0.000 1.114 7 Y CB 1.355 39.413 38.460 -0.671 0.000 1.208 7 Y HN 0.403 nan 8.280 nan 0.000 0.458 8 F N 1.671 121.678 119.950 0.095 0.000 2.507 8 F HA 0.427 4.952 4.527 -0.002 0.000 0.328 8 F C -0.276 175.627 175.800 0.172 0.000 1.136 8 F CA -0.860 57.183 58.000 0.072 0.000 0.930 8 F CB 1.105 40.152 39.000 0.080 0.000 1.166 8 F HN 0.474 nan 8.300 nan 0.000 0.436 9 H N 0.784 119.954 119.070 0.166 0.000 2.469 9 H HA 0.580 5.134 4.556 -0.003 0.000 0.342 9 H C -0.580 174.726 175.328 -0.037 0.000 1.115 9 H CA -0.905 55.114 56.048 -0.049 0.000 1.204 9 H CB 2.369 32.160 29.762 0.048 0.000 1.492 9 H HN 0.502 nan 8.280 nan 0.000 0.499 10 T N 1.819 116.299 114.554 -0.122 0.000 2.991 10 T HA 0.595 4.943 4.350 -0.003 0.000 0.303 10 T C -1.352 173.329 174.700 -0.032 0.000 1.015 10 T CA -0.564 61.543 62.100 0.013 0.000 1.007 10 T CB 0.742 69.633 68.868 0.038 0.000 1.034 10 T HN 0.715 nan 8.240 nan 0.000 0.446 11 A N 4.785 127.729 122.820 0.206 0.000 2.342 11 A HA 0.877 5.195 4.320 -0.003 0.000 0.323 11 A C -0.933 176.788 177.584 0.229 0.000 1.125 11 A CA -0.799 51.412 52.037 0.290 0.000 0.785 11 A CB 1.007 20.313 19.000 0.510 0.000 1.221 11 A HN 0.756 nan 8.150 nan 0.000 0.463 12 M N 2.319 122.022 119.600 0.172 0.000 2.106 12 M HA 0.341 4.819 4.480 -0.003 0.000 0.288 12 M C 0.230 176.601 176.300 0.117 0.000 0.941 12 M CA -0.163 55.212 55.300 0.125 0.000 0.934 12 M CB 1.921 34.564 32.600 0.071 0.000 1.551 12 M HN 0.695 nan 8.290 nan 0.000 0.437 13 S N 2.542 118.320 115.700 0.129 0.000 2.603 13 S HA 0.787 5.255 4.470 -0.003 0.000 0.268 13 S C 0.036 174.673 174.600 0.061 0.000 1.317 13 S CA -0.810 57.456 58.200 0.110 0.000 1.012 13 S CB 0.674 63.963 63.200 0.148 0.000 0.926 13 S HN 0.827 nan 8.310 nan 0.000 0.539 14 R N -0.905 119.626 120.500 0.051 0.000 2.797 14 R HA 0.333 4.671 4.340 -0.003 0.000 0.230 14 R C -3.465 172.851 176.300 0.026 0.000 1.591 14 R CA -1.414 54.701 56.100 0.025 0.000 1.501 14 R CB -0.333 29.980 30.300 0.022 0.000 1.524 14 R HN 0.345 nan 8.270 nan 0.000 0.711 15 P HA 0.039 nan 4.420 nan 0.000 0.262 15 P C 0.981 178.292 177.300 0.018 0.000 1.182 15 P CA 1.717 64.834 63.100 0.029 0.000 0.761 15 P CB 0.929 32.650 31.700 0.035 0.000 0.795 16 G N 3.137 111.948 108.800 0.018 0.000 2.199 16 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.254 16 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.254 16 G C 0.610 175.516 174.900 0.011 0.000 0.982 16 G CA -0.218 44.889 45.100 0.013 0.000 0.632 16 G HN 0.580 nan 8.290 nan 0.000 0.529 17 R N 0.084 120.592 120.500 0.013 0.000 2.727 17 R HA 0.503 4.841 4.340 -0.003 0.000 0.410 17 R C 0.984 177.294 176.300 0.016 0.000 1.101 17 R CA 0.367 56.474 56.100 0.011 0.000 1.045 17 R CB 0.663 30.967 30.300 0.007 0.000 1.380 17 R HN 1.489 nan 8.270 nan 0.000 0.587 18 G N 0.996 109.807 108.800 0.019 0.000 2.660 18 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.247 18 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.247 18 G C -0.769 174.151 174.900 0.033 0.000 1.328 18 G CA -0.918 44.196 45.100 0.023 0.000 0.884 18 G HN 0.110 nan 8.290 nan 0.000 0.531 19 E N 0.714 120.937 120.200 0.038 0.000 2.374 19 E HA 0.422 4.771 4.350 -0.003 0.000 0.260 19 E C -2.019 174.622 176.600 0.069 0.000 1.101 19 E CA -1.331 55.100 56.400 0.051 0.000 0.907 19 E CB 0.304 30.034 29.700 0.049 0.000 1.014 19 E HN 0.247 nan 8.360 nan 0.000 0.427 20 P HA 0.017 nan 4.420 nan 0.000 0.265 20 P C -0.105 177.276 177.300 0.136 0.000 1.193 20 P CA 0.310 63.479 63.100 0.116 0.000 0.765 20 P CB 0.412 32.201 31.700 0.148 0.000 0.823 21 R N 3.214 123.786 120.500 0.120 0.000 2.543 21 R HA 0.326 4.664 4.340 -0.003 0.000 0.277 21 R C -1.012 175.406 176.300 0.197 0.000 1.074 21 R CA -0.136 56.037 56.100 0.122 0.000 1.076 21 R CB 0.064 30.400 30.300 0.060 0.000 0.993 21 R HN 0.357 nan 8.270 nan 0.000 0.459 22 F N 5.658 125.643 119.950 0.058 0.000 2.518 22 F HA 0.526 5.052 4.527 -0.002 0.000 0.323 22 F C -1.168 174.689 175.800 0.096 0.000 1.129 22 F CA -0.802 57.226 58.000 0.046 0.000 0.920 22 F CB 1.052 40.072 39.000 0.034 0.000 1.160 22 F HN 0.328 nan 8.300 nan 0.000 0.440 23 I N 4.629 124.749 120.570 -0.750 0.000 2.608 23 I HA 0.463 4.632 4.170 -0.003 0.000 0.295 23 I C -0.788 174.944 176.117 -0.642 0.000 1.049 23 I CA -0.578 60.445 61.300 -0.462 0.000 1.063 23 I CB 2.624 40.495 38.000 -0.215 0.000 1.248 23 I HN 0.504 nan 8.210 nan 0.000 0.424 24 T N 4.784 119.209 114.554 -0.214 0.000 2.886 24 T HA 0.616 4.965 4.350 -0.003 0.000 0.292 24 T C -0.744 174.025 174.700 0.114 0.000 1.012 24 T CA -0.559 61.534 62.100 -0.012 0.000 0.982 24 T CB 2.148 71.057 68.868 0.069 0.000 1.018 24 T HN 0.437 nan 8.240 nan 0.000 0.451 25 V N 0.065 120.101 119.914 0.202 0.000 2.914 25 V HA 1.071 5.190 4.120 -0.003 0.000 0.314 25 V C -0.058 176.187 176.094 0.251 0.000 1.084 25 V CA -0.874 61.513 62.300 0.146 0.000 0.963 25 V CB 1.846 33.719 31.823 0.083 0.000 1.025 25 V HN 1.008 nan 8.190 nan 0.000 0.432 26 G N 1.508 110.263 108.800 -0.076 0.000 2.495 26 G HA2 0.707 4.665 3.960 -0.003 0.000 0.318 26 G HA3 0.707 4.665 3.960 -0.003 0.000 0.318 26 G C -2.033 172.710 174.900 -0.263 0.000 1.257 26 G CA -0.649 44.258 45.100 -0.321 0.000 0.962 26 G HN 0.681 nan 8.290 nan 0.000 0.483 27 Y N 0.245 120.632 120.300 0.145 0.000 2.462 27 Y HA 0.510 5.059 4.550 -0.003 0.000 0.346 27 Y C -0.072 176.129 175.900 0.502 0.000 0.976 27 Y CA -0.751 57.597 58.100 0.413 0.000 1.044 27 Y CB 2.885 41.553 38.460 0.345 0.000 1.230 27 Y HN 0.364 nan 8.280 nan 0.000 0.455 28 V N 4.476 124.778 119.914 0.646 0.000 2.370 28 V HA 0.271 4.390 4.120 -0.003 0.000 0.283 28 V C -0.195 176.153 176.094 0.424 0.000 1.023 28 V CA -0.729 61.806 62.300 0.392 0.000 0.857 28 V CB 0.790 32.716 31.823 0.172 0.000 0.985 28 V HN 0.975 nan 8.190 nan 0.000 0.443 29 D N 3.363 123.969 120.400 0.343 0.000 3.608 29 D HA -0.244 4.395 4.640 -0.003 0.000 0.152 29 D C 0.508 177.020 176.300 0.352 0.000 0.971 29 D CA 1.745 55.920 54.000 0.291 0.000 1.072 29 D CB -0.297 40.692 40.800 0.316 0.000 0.507 29 D HN 0.700 nan 8.370 nan 0.000 0.520 30 D N 0.772 121.398 120.400 0.376 0.000 2.460 30 D HA 0.141 4.779 4.640 -0.003 0.000 0.229 30 D C -0.312 176.434 176.300 0.743 0.000 1.170 30 D CA 0.397 54.681 54.000 0.473 0.000 0.827 30 D CB 0.143 41.087 40.800 0.241 0.000 0.973 30 D HN 0.047 nan 8.370 nan 0.000 0.496 31 T N 1.283 116.254 114.554 0.696 0.000 2.788 31 T HA 0.296 4.644 4.350 -0.003 0.000 0.296 31 T C 0.190 175.038 174.700 0.246 0.000 1.009 31 T CA -0.519 61.877 62.100 0.493 0.000 0.949 31 T CB 1.809 70.976 68.868 0.497 0.000 0.946 31 T HN 0.059 nan 8.240 nan 0.000 0.453 32 L N 5.224 126.327 121.223 -0.200 0.000 2.360 32 L HA 0.373 4.711 4.340 -0.003 0.000 0.276 32 L C 0.437 177.197 176.870 -0.183 0.000 1.121 32 L CA -0.082 54.364 54.840 -0.656 0.000 0.845 32 L CB 0.116 41.706 42.059 -0.782 0.000 1.143 32 L HN 0.825 nan 8.230 nan 0.000 0.452 33 F N 4.058 123.846 119.950 -0.270 0.000 2.784 33 F HA 0.509 5.035 4.527 -0.002 0.000 0.323 33 F C -0.472 175.220 175.800 -0.180 0.000 1.085 33 F CA -0.422 57.388 58.000 -0.315 0.000 1.196 33 F CB 0.190 38.897 39.000 -0.490 0.000 1.053 33 F HN 0.185 nan 8.300 nan 0.000 0.578 34 V N 2.154 121.715 119.914 -0.588 0.000 3.048 34 V HA 0.678 4.797 4.120 -0.003 0.000 0.303 34 V C -1.461 174.537 176.094 -0.160 0.000 1.214 34 V CA -0.832 61.308 62.300 -0.267 0.000 0.984 34 V CB 2.477 34.162 31.823 -0.229 0.000 1.054 34 V HN 0.529 nan 8.190 nan 0.000 0.430 35 R N 4.017 124.513 120.500 -0.007 0.000 2.774 35 R HA 0.792 5.130 4.340 -0.003 0.000 0.272 35 R C -2.211 174.179 176.300 0.149 0.000 1.000 35 R CA -0.668 55.450 56.100 0.031 0.000 0.906 35 R CB 2.209 32.487 30.300 -0.036 0.000 1.227 35 R HN 0.659 nan 8.270 nan 0.000 0.468 36 F N 1.057 120.991 119.950 -0.026 0.000 2.608 36 F HA 0.446 4.971 4.527 -0.003 0.000 0.309 36 F C -1.944 173.826 175.800 -0.048 0.000 1.103 36 F CA -0.562 57.431 58.000 -0.011 0.000 0.954 36 F CB 2.530 41.547 39.000 0.029 0.000 1.267 36 F HN 0.726 nan 8.300 nan 0.000 0.444 37 D N 2.299 122.228 120.400 -0.785 0.000 2.855 37 D HA 0.199 4.837 4.640 -0.003 0.000 0.241 37 D C 0.310 176.198 176.300 -0.687 0.000 1.277 37 D CA 0.044 53.743 54.000 -0.502 0.000 0.918 37 D CB 2.163 42.797 40.800 -0.277 0.000 1.462 37 D HN 0.516 nan 8.370 nan 0.000 0.559 38 S N 2.297 117.818 115.700 -0.298 0.000 2.474 38 S HA -0.127 4.342 4.470 -0.003 0.000 0.235 38 S C 0.930 175.473 174.600 -0.095 0.000 0.997 38 S CA 0.712 58.853 58.200 -0.097 0.000 0.949 38 S CB 0.105 63.437 63.200 0.219 0.000 0.766 38 S HN 0.379 nan 8.310 nan 0.000 0.517 39 D N 1.989 122.324 120.400 -0.108 0.000 2.340 39 D HA 0.407 5.045 4.640 -0.003 0.000 0.220 39 D C 0.860 177.097 176.300 -0.105 0.000 1.039 39 D CA 0.411 54.365 54.000 -0.077 0.000 0.866 39 D CB 0.050 40.817 40.800 -0.055 0.000 0.913 39 D HN 0.600 nan 8.370 nan 0.000 0.523 40 A N -0.050 122.669 122.820 -0.169 0.000 2.448 40 A HA 0.161 4.479 4.320 -0.003 0.000 0.239 40 A C 1.693 179.211 177.584 -0.110 0.000 1.080 40 A CA 0.062 52.006 52.037 -0.155 0.000 0.779 40 A CB 0.341 19.209 19.000 -0.219 0.000 1.026 40 A HN 0.095 nan 8.150 nan 0.000 0.499 41 T N 0.990 115.493 114.554 -0.085 0.000 2.684 41 T HA -0.061 4.287 4.350 -0.003 0.000 0.267 41 T C 0.732 175.400 174.700 -0.053 0.000 1.036 41 T CA 2.154 64.219 62.100 -0.059 0.000 1.148 41 T CB -0.136 68.701 68.868 -0.051 0.000 0.863 41 T HN 0.572 nan 8.240 nan 0.000 0.436 42 S N 1.826 117.489 115.700 -0.063 0.000 2.395 42 S HA 0.384 4.852 4.470 -0.003 0.000 0.207 42 S C -2.769 171.793 174.600 -0.063 0.000 1.454 42 S CA -1.116 57.058 58.200 -0.044 0.000 1.211 42 S CB 1.397 64.580 63.200 -0.029 0.000 1.093 42 S HN 0.149 nan 8.310 nan 0.000 0.472 43 P HA 0.199 nan 4.420 nan 0.000 0.262 43 P C -0.204 177.112 177.300 0.027 0.000 1.199 43 P CA 0.239 63.220 63.100 -0.198 0.000 0.763 43 P CB 0.413 31.986 31.700 -0.211 0.000 0.790 44 R N 2.140 122.651 120.500 0.017 0.000 2.680 44 R HA 0.337 4.676 4.340 -0.003 0.000 0.269 44 R C -0.492 176.007 176.300 0.332 0.000 1.026 44 R CA -1.126 55.114 56.100 0.232 0.000 0.889 44 R CB 1.891 32.251 30.300 0.100 0.000 1.241 44 R HN 0.286 nan 8.270 nan 0.000 0.463 45 K N 2.369 123.032 120.400 0.438 0.000 2.412 45 K HA 0.100 4.419 4.320 -0.003 0.000 0.281 45 K C -0.487 176.273 176.600 0.267 0.000 1.027 45 K CA 0.491 57.032 56.287 0.423 0.000 0.989 45 K CB 0.749 33.516 32.500 0.444 0.000 0.935 45 K HN 0.534 nan 8.250 nan 0.000 0.475 46 E N 3.774 124.060 120.200 0.143 0.000 2.222 46 E HA 0.292 4.641 4.350 -0.003 0.000 0.267 46 E C -2.413 174.141 176.600 -0.076 0.000 0.884 46 E CA -2.133 54.197 56.400 -0.115 0.000 0.764 46 E CB 2.027 31.661 29.700 -0.111 0.000 1.169 46 E HN 0.318 nan 8.360 nan 0.000 0.413 47 P HA 0.106 nan 4.420 nan 0.000 0.271 47 P C -0.220 177.016 177.300 -0.107 0.000 1.216 47 P CA -0.255 62.809 63.100 -0.060 0.000 0.776 47 P CB 0.998 32.603 31.700 -0.159 0.000 0.881 48 R N 0.690 121.122 120.500 -0.113 0.000 2.541 48 R HA 0.470 4.808 4.340 -0.003 0.000 0.332 48 R C 0.108 176.293 176.300 -0.192 0.000 0.951 48 R CA -0.224 55.787 56.100 -0.147 0.000 1.136 48 R CB 0.776 30.987 30.300 -0.148 0.000 1.449 48 R HN 0.545 nan 8.270 nan 0.000 0.531 49 A N 1.068 123.703 122.820 -0.308 0.000 2.449 49 A HA 0.625 4.944 4.320 -0.003 0.000 0.302 49 A C -2.251 175.031 177.584 -0.502 0.000 1.048 49 A CA -1.301 50.452 52.037 -0.473 0.000 0.708 49 A CB 1.991 20.480 19.000 -0.852 0.000 1.274 49 A HN -0.204 nan 8.150 nan 0.000 0.410 50 P HA -0.125 nan 4.420 nan 0.000 0.218 50 P C 1.344 178.590 177.300 -0.090 0.000 1.149 50 P CA 1.447 64.463 63.100 -0.140 0.000 0.817 50 P CB -0.037 31.650 31.700 -0.022 0.000 0.785 51 W N -1.293 120.019 121.300 0.020 0.000 2.595 51 W HA 0.065 4.723 4.660 -0.003 0.000 0.257 51 W C 1.175 177.705 176.519 0.018 0.000 1.267 51 W CA -0.013 57.338 57.345 0.009 0.000 1.300 51 W CB -1.281 28.167 29.460 -0.020 0.000 1.120 51 W HN -0.075 nan 8.180 nan 0.000 0.618 52 I N 1.669 122.104 120.570 -0.225 0.000 3.226 52 I HA -0.054 4.114 4.170 -0.003 0.000 0.277 52 I C 2.184 178.416 176.117 0.191 0.000 1.243 52 I CA 0.947 62.215 61.300 -0.052 0.000 1.459 52 I CB -0.278 37.611 38.000 -0.186 0.000 1.093 52 I HN -0.130 nan 8.210 nan 0.000 0.453 53 E N 0.295 120.573 120.200 0.130 0.000 2.204 53 E HA -0.288 4.060 4.350 -0.003 0.000 0.195 53 E C 1.821 178.562 176.600 0.234 0.000 0.990 53 E CA 1.302 57.809 56.400 0.180 0.000 0.821 53 E CB -0.174 29.551 29.700 0.042 0.000 0.750 53 E HN 0.701 nan 8.360 nan 0.000 0.477 54 Q N 0.989 120.897 119.800 0.180 0.000 2.488 54 Q HA -0.031 4.307 4.340 -0.003 0.000 0.211 54 Q C 0.086 176.187 176.000 0.169 0.000 0.967 54 Q CA 0.463 56.361 55.803 0.159 0.000 0.926 54 Q CB 0.056 28.869 28.738 0.125 0.000 0.992 54 Q HN 0.034 nan 8.270 nan 0.000 0.506 55 E N 1.824 122.119 120.200 0.159 0.000 2.413 55 E HA 0.158 4.507 4.350 -0.003 0.000 0.263 55 E C 0.260 177.010 176.600 0.250 0.000 1.015 55 E CA 0.549 56.954 56.400 0.009 0.000 0.916 55 E CB 0.739 30.027 29.700 -0.688 0.000 0.947 55 E HN 0.370 nan 8.360 nan 0.000 0.440 56 G N 2.486 111.412 108.800 0.211 0.000 2.588 56 G HA2 0.204 4.162 3.960 -0.003 0.000 0.281 56 G HA3 0.204 4.162 3.960 -0.003 0.000 0.281 56 G C -1.632 173.499 174.900 0.386 0.000 1.236 56 G CA -0.996 44.272 45.100 0.279 0.000 0.969 56 G HN 0.281 nan 8.290 nan 0.000 0.504 57 P HA -0.094 nan 4.420 nan 0.000 0.218 57 P C 1.486 178.951 177.300 0.273 0.000 1.148 57 P CA 1.338 64.636 63.100 0.330 0.000 0.822 57 P CB 0.241 32.064 31.700 0.205 0.000 0.784 58 E N -1.425 118.899 120.200 0.207 0.000 2.077 58 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 58 E C 1.967 178.639 176.600 0.121 0.000 0.989 58 E CA 0.840 57.329 56.400 0.149 0.000 0.800 58 E CB -0.574 29.209 29.700 0.137 0.000 0.746 58 E HN 0.194 nan 8.360 nan 0.000 0.452 59 Y N -0.394 119.894 120.300 -0.020 0.000 2.114 59 Y HA -0.246 4.303 4.550 -0.003 0.000 0.284 59 Y C 1.641 177.379 175.900 -0.270 0.000 1.143 59 Y CA 2.224 60.197 58.100 -0.212 0.000 1.135 59 Y CB -0.475 37.775 38.460 -0.350 0.000 0.980 59 Y HN 0.133 nan 8.280 nan 0.000 0.499 60 W N 0.730 122.171 121.300 0.235 0.000 2.388 60 W HA -0.143 4.515 4.660 -0.003 0.000 0.294 60 W C 2.132 178.663 176.519 0.020 0.000 1.212 60 W CA 0.965 58.385 57.345 0.125 0.000 1.271 60 W CB -0.346 29.218 29.460 0.175 0.000 1.126 60 W HN 0.067 nan 8.180 nan 0.000 0.535 61 D N -0.171 120.353 120.400 0.207 0.000 2.097 61 D HA -0.175 4.464 4.640 -0.003 0.000 0.195 61 D C 2.044 178.348 176.300 0.005 0.000 0.989 61 D CA 1.309 55.373 54.000 0.107 0.000 0.827 61 D CB -0.582 40.275 40.800 0.095 0.000 0.966 61 D HN 0.120 nan 8.370 nan 0.000 0.456 62 R N 0.804 121.262 120.500 -0.070 0.000 2.073 62 R HA -0.134 4.205 4.340 -0.003 0.000 0.234 62 R C 1.875 178.049 176.300 -0.210 0.000 1.134 62 R CA 1.168 57.181 56.100 -0.145 0.000 0.952 62 R CB 0.090 30.275 30.300 -0.192 0.000 0.850 62 R HN 0.049 nan 8.270 nan 0.000 0.433 63 E N -0.137 119.878 120.200 -0.308 0.000 2.077 63 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 63 E C 1.967 178.476 176.600 -0.152 0.000 0.989 63 E CA 1.798 58.015 56.400 -0.305 0.000 0.800 63 E CB -0.317 29.133 29.700 -0.418 0.000 0.746 63 E HN 0.402 nan 8.360 nan 0.000 0.452 64 T N 1.235 115.773 114.554 -0.026 0.000 2.777 64 T HA -0.176 4.172 4.350 -0.003 0.000 0.266 64 T C 1.894 176.541 174.700 -0.088 0.000 1.040 64 T CA 1.530 63.641 62.100 0.017 0.000 1.141 64 T CB -0.150 68.806 68.868 0.147 0.000 0.868 64 T HN 0.037 nan 8.240 nan 0.000 0.444 65 Q N 0.923 120.677 119.800 -0.076 0.000 2.084 65 Q HA 0.002 4.341 4.340 -0.003 0.000 0.202 65 Q C 2.052 177.955 176.000 -0.162 0.000 0.978 65 Q CA 1.442 57.189 55.803 -0.094 0.000 0.844 65 Q CB -0.701 27.996 28.738 -0.068 0.000 0.898 65 Q HN 0.579 nan 8.270 nan 0.000 0.426 66 I N -0.381 120.073 120.570 -0.194 0.000 2.163 66 I HA -0.317 3.852 4.170 -0.003 0.000 0.243 66 I C 2.126 178.057 176.117 -0.310 0.000 1.085 66 I CA 1.456 62.621 61.300 -0.225 0.000 1.347 66 I CB -0.282 37.582 38.000 -0.227 0.000 1.044 66 I HN 0.122 nan 8.210 nan 0.000 0.408 67 S N 0.200 115.639 115.700 -0.435 0.000 2.383 67 S HA -0.126 4.343 4.470 -0.003 0.000 0.227 67 S C 1.925 176.097 174.600 -0.713 0.000 1.026 67 S CA 1.012 58.765 58.200 -0.744 0.000 0.981 67 S CB -0.096 62.231 63.200 -1.455 0.000 0.818 67 S HN 0.355 nan 8.310 nan 0.000 0.472 68 K N 0.684 120.822 120.400 -0.436 0.000 2.057 68 K HA -0.047 4.271 4.320 -0.003 0.000 0.207 68 K C 2.256 178.746 176.600 -0.184 0.000 1.049 68 K CA 1.517 57.703 56.287 -0.167 0.000 0.931 68 K CB -0.446 32.035 32.500 -0.032 0.000 0.714 68 K HN 0.267 nan 8.250 nan 0.000 0.440 69 T N 1.554 115.988 114.554 -0.201 0.000 2.746 69 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 69 T C 1.570 176.128 174.700 -0.237 0.000 1.039 69 T CA 1.247 63.242 62.100 -0.174 0.000 1.142 69 T CB -0.254 68.527 68.868 -0.145 0.000 0.866 69 T HN 0.184 nan 8.240 nan 0.000 0.444 70 N N 0.895 119.375 118.700 -0.367 0.000 2.149 70 N HA -0.084 4.655 4.740 -0.003 0.000 0.188 70 N C 2.051 177.093 175.510 -0.779 0.000 1.019 70 N CA 1.311 54.046 53.050 -0.526 0.000 0.857 70 N CB -0.819 37.188 38.487 -0.801 0.000 0.997 70 N HN 0.362 nan 8.380 nan 0.000 0.426 71 T N 1.831 115.908 114.554 -0.795 0.000 2.665 71 T HA -0.137 4.211 4.350 -0.003 0.000 0.268 71 T C 1.785 176.375 174.700 -0.183 0.000 1.035 71 T CA 1.159 62.974 62.100 -0.475 0.000 1.151 71 T CB -0.109 68.721 68.868 -0.064 0.000 0.862 71 T HN 0.277 nan 8.240 nan 0.000 0.438 72 Q N 0.625 120.343 119.800 -0.137 0.000 2.079 72 Q HA -0.027 4.312 4.340 -0.003 0.000 0.200 72 Q C 2.650 178.617 176.000 -0.054 0.000 0.974 72 Q CA 1.348 57.112 55.803 -0.065 0.000 0.840 72 Q CB -1.164 27.539 28.738 -0.057 0.000 0.898 72 Q HN 0.498 nan 8.270 nan 0.000 0.430 73 T N 0.691 115.198 114.554 -0.077 0.000 2.746 73 T HA -0.143 4.205 4.350 -0.003 0.000 0.267 73 T C 1.717 176.380 174.700 -0.062 0.000 1.039 73 T CA 1.243 63.301 62.100 -0.070 0.000 1.142 73 T CB -0.422 68.397 68.868 -0.082 0.000 0.866 73 T HN 0.290 nan 8.240 nan 0.000 0.444 74 Y N 1.262 121.482 120.300 -0.133 0.000 2.293 74 Y HA -0.030 4.518 4.550 -0.003 0.000 0.291 74 Y C 2.689 178.597 175.900 0.014 0.000 1.137 74 Y CA 0.805 58.897 58.100 -0.014 0.000 1.202 74 Y CB -0.104 38.383 38.460 0.044 0.000 0.990 74 Y HN 0.067 nan 8.280 nan 0.000 0.537 75 R N -0.079 120.492 120.500 0.117 0.000 2.092 75 R HA -0.190 4.148 4.340 -0.003 0.000 0.231 75 R C 2.146 178.451 176.300 0.009 0.000 1.119 75 R CA 1.620 57.764 56.100 0.073 0.000 0.970 75 R CB -0.269 30.063 30.300 0.054 0.000 0.864 75 R HN 0.416 nan 8.270 nan 0.000 0.440 76 E N 0.486 120.670 120.200 -0.026 0.000 2.051 76 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 76 E C 1.729 178.260 176.600 -0.115 0.000 0.991 76 E CA 1.484 57.844 56.400 -0.067 0.000 0.799 76 E CB 0.128 29.788 29.700 -0.067 0.000 0.748 76 E HN 0.159 nan 8.360 nan 0.000 0.449 77 S N 0.756 116.378 115.700 -0.130 0.000 2.370 77 S HA -0.165 4.304 4.470 -0.003 0.000 0.226 77 S C 1.961 176.433 174.600 -0.214 0.000 1.033 77 S CA 1.064 59.143 58.200 -0.202 0.000 1.011 77 S CB -0.272 62.780 63.200 -0.247 0.000 0.852 77 S HN 0.272 nan 8.310 nan 0.000 0.457 78 L N 0.881 122.054 121.223 -0.083 0.000 2.046 78 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 78 L C 2.749 179.553 176.870 -0.110 0.000 1.077 78 L CA 1.254 56.073 54.840 -0.035 0.000 0.747 78 L CB -0.403 41.721 42.059 0.107 0.000 0.896 78 L HN 0.237 nan 8.230 nan 0.000 0.432 79 R N -0.258 120.176 120.500 -0.110 0.000 2.081 79 R HA -0.142 4.196 4.340 -0.003 0.000 0.235 79 R C 2.100 178.241 176.300 -0.266 0.000 1.131 79 R CA 1.500 57.519 56.100 -0.135 0.000 0.960 79 R CB -0.437 29.805 30.300 -0.097 0.000 0.856 79 R HN 0.422 nan 8.270 nan 0.000 0.436 80 N N 0.883 119.356 118.700 -0.378 0.000 2.120 80 N HA -0.123 4.615 4.740 -0.003 0.000 0.188 80 N C 1.904 176.749 175.510 -1.107 0.000 1.024 80 N CA 1.115 53.749 53.050 -0.694 0.000 0.852 80 N CB -0.272 37.815 38.487 -0.667 0.000 1.003 80 N HN 0.163 nan 8.380 nan 0.000 0.424 81 L N 0.721 121.447 121.223 -0.828 0.000 2.083 81 L HA -0.074 4.264 4.340 -0.003 0.000 0.209 81 L C 2.604 179.238 176.870 -0.393 0.000 1.083 81 L CA 0.941 55.334 54.840 -0.745 0.000 0.752 81 L CB -0.293 41.188 42.059 -0.963 0.000 0.899 81 L HN 0.150 nan 8.230 nan 0.000 0.433 82 R N 0.233 120.562 120.500 -0.286 0.000 2.091 82 R HA -0.170 4.169 4.340 -0.003 0.000 0.238 82 R C 2.231 178.477 176.300 -0.089 0.000 1.136 82 R CA 1.664 57.685 56.100 -0.133 0.000 0.959 82 R CB -0.543 29.701 30.300 -0.093 0.000 0.856 82 R HN 0.413 nan 8.270 nan 0.000 0.437 83 G N -0.360 108.328 108.800 -0.186 0.000 2.418 83 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.217 83 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.217 83 G C 0.932 175.809 174.900 -0.038 0.000 1.158 83 G CA 0.570 45.598 45.100 -0.120 0.000 0.771 83 G HN 0.323 nan 8.290 nan 0.000 0.545 84 Y N -0.433 119.757 120.300 -0.183 0.000 2.333 84 Y HA 0.002 4.550 4.550 -0.003 0.000 0.290 84 Y C 1.725 177.388 175.900 -0.396 0.000 1.144 84 Y CA -0.091 57.813 58.100 -0.326 0.000 1.228 84 Y CB -0.591 37.575 38.460 -0.490 0.000 0.985 84 Y HN 0.321 nan 8.280 nan 0.000 0.542 85 Y N -0.107 120.248 120.300 0.092 0.000 2.555 85 Y HA 0.188 4.738 4.550 0.000 0.000 0.259 85 Y C 0.355 176.287 175.900 0.052 0.000 1.179 85 Y CA -0.790 57.359 58.100 0.082 0.000 1.230 85 Y CB -0.425 38.104 38.460 0.115 0.000 1.146 85 Y HN 0.084 nan 8.280 nan 0.000 0.526 86 N N 0.942 119.718 118.700 0.127 0.000 2.735 86 N HA -0.236 4.502 4.740 -0.003 0.000 0.248 86 N C -0.546 175.021 175.510 0.095 0.000 1.083 86 N CA 0.749 53.850 53.050 0.085 0.000 0.703 86 N CB -1.291 37.241 38.487 0.075 0.000 1.005 86 N HN 0.544 nan 8.380 nan 0.000 0.550 87 Q N 0.047 119.905 119.800 0.098 0.000 2.260 87 Q HA 0.403 4.741 4.340 -0.003 0.000 0.242 87 Q C 0.485 176.537 176.000 0.087 0.000 0.932 87 Q CA -0.337 55.526 55.803 0.101 0.000 0.891 87 Q CB 1.263 30.048 28.738 0.078 0.000 1.222 87 Q HN 0.263 nan 8.270 nan 0.000 0.453 88 S N 0.621 116.385 115.700 0.107 0.000 2.584 88 S HA -0.028 4.440 4.470 -0.003 0.000 0.270 88 S C 0.625 175.286 174.600 0.102 0.000 1.346 88 S CA -0.139 58.113 58.200 0.088 0.000 1.018 88 S CB 0.550 63.798 63.200 0.079 0.000 0.899 88 S HN 0.627 nan 8.310 nan 0.000 0.542 89 E N 2.012 122.255 120.200 0.071 0.000 2.427 89 E HA -0.000 4.348 4.350 -0.003 0.000 0.196 89 E C 1.766 178.410 176.600 0.074 0.000 1.028 89 E CA 0.699 57.141 56.400 0.069 0.000 0.864 89 E CB -0.127 29.599 29.700 0.043 0.000 0.813 89 E HN 0.699 nan 8.360 nan 0.000 0.514 90 A N 1.499 124.359 122.820 0.067 0.000 2.072 90 A HA 0.136 4.454 4.320 -0.003 0.000 0.216 90 A C 1.426 179.029 177.584 0.032 0.000 1.156 90 A CA 0.623 52.686 52.037 0.044 0.000 0.701 90 A CB -0.071 18.947 19.000 0.030 0.000 0.816 90 A HN 0.205 nan 8.150 nan 0.000 0.458 91 G N 0.244 109.078 108.800 0.055 0.000 2.448 91 G HA2 0.435 4.394 3.960 -0.003 0.000 0.285 91 G HA3 0.435 4.394 3.960 -0.003 0.000 0.285 91 G C 0.172 174.983 174.900 -0.149 0.000 1.176 91 G CA 0.401 45.465 45.100 -0.059 0.000 0.852 91 G HN 0.556 nan 8.290 nan 0.000 0.530 92 S N 0.482 116.010 115.700 -0.288 0.000 2.586 92 S HA 0.596 5.064 4.470 -0.003 0.000 0.274 92 S C -0.400 173.839 174.600 -0.601 0.000 1.281 92 S CA -0.677 57.373 58.200 -0.251 0.000 1.035 92 S CB 1.166 64.281 63.200 -0.142 0.000 0.962 92 S HN 0.675 nan 8.310 nan 0.000 0.512 93 H N 0.015 119.083 119.070 -0.002 0.000 2.985 93 H HA 0.543 5.098 4.556 -0.001 0.000 0.360 93 H C -0.882 174.444 175.328 -0.002 0.000 1.221 93 H CA -0.666 55.344 56.048 -0.063 0.000 1.121 93 H CB 2.122 31.877 29.762 -0.011 0.000 1.854 93 H HN 0.699 nan 8.280 nan 0.000 0.551 94 T N 2.232 116.823 114.554 0.062 0.000 2.848 94 T HA 0.346 4.694 4.350 -0.003 0.000 0.285 94 T C -0.735 174.100 174.700 0.225 0.000 0.995 94 T CA -0.645 61.527 62.100 0.120 0.000 0.970 94 T CB 1.619 70.519 68.868 0.053 0.000 0.976 94 T HN 0.205 nan 8.240 nan 0.000 0.441 95 L N 3.305 124.729 121.223 0.335 0.000 2.356 95 L HA 0.617 4.955 4.340 -0.003 0.000 0.277 95 L C -0.857 176.277 176.870 0.439 0.000 0.996 95 L CA -0.192 54.908 54.840 0.433 0.000 0.822 95 L CB 1.676 44.019 42.059 0.473 0.000 1.256 95 L HN 0.648 nan 8.230 nan 0.000 0.413 96 Q N 4.109 124.162 119.800 0.422 0.000 2.394 96 Q HA 0.655 4.993 4.340 -0.003 0.000 0.273 96 Q C -1.245 174.981 176.000 0.377 0.000 1.089 96 Q CA -0.804 55.221 55.803 0.371 0.000 0.812 96 Q CB 2.984 31.880 28.738 0.263 0.000 1.353 96 Q HN 0.581 nan 8.270 nan 0.000 0.438 97 R N 2.055 122.715 120.500 0.267 0.000 2.673 97 R HA 0.619 4.957 4.340 -0.003 0.000 0.281 97 R C -1.540 174.729 176.300 -0.052 0.000 0.991 97 R CA -0.428 55.644 56.100 -0.048 0.000 0.896 97 R CB 1.408 31.607 30.300 -0.168 0.000 1.201 97 R HN 0.649 nan 8.270 nan 0.000 0.457 98 M N 5.001 124.530 119.600 -0.117 0.000 2.326 98 M HA 0.408 4.887 4.480 -0.003 0.000 0.306 98 M C -1.421 174.819 176.300 -0.100 0.000 1.054 98 M CA -1.008 54.140 55.300 -0.254 0.000 0.922 98 M CB 1.975 34.432 32.600 -0.238 0.000 1.632 98 M HN 0.636 nan 8.290 nan 0.000 0.436 99 Y N 0.058 120.205 120.300 -0.255 0.000 2.597 99 Y HA 0.975 5.523 4.550 -0.003 0.000 0.340 99 Y C -0.431 175.503 175.900 0.057 0.000 1.097 99 Y CA -0.642 57.431 58.100 -0.046 0.000 1.037 99 Y CB 1.656 40.103 38.460 -0.022 0.000 1.305 99 Y HN 0.935 nan 8.280 nan 0.000 0.463 100 G N -0.384 108.590 108.800 0.291 0.000 2.350 100 G HA2 0.406 4.365 3.960 -0.003 0.000 0.276 100 G HA3 0.406 4.365 3.960 -0.003 0.000 0.276 100 G C -1.493 173.579 174.900 0.287 0.000 1.313 100 G CA -0.439 44.813 45.100 0.253 0.000 0.903 100 G HN 1.716 nan 8.290 nan 0.000 0.490 101 C N -0.777 118.652 119.300 0.215 0.000 2.779 101 C HA 0.923 5.381 4.460 -0.003 0.000 0.314 101 C C -1.273 173.820 174.990 0.171 0.000 1.231 101 C CA -1.076 58.051 59.018 0.181 0.000 1.652 101 C CB 1.781 29.580 27.740 0.099 0.000 2.198 101 C HN 0.747 nan 8.230 nan 0.000 0.483 102 D N 1.461 121.951 120.400 0.150 0.000 2.375 102 D HA 0.631 5.269 4.640 -0.003 0.000 0.247 102 D C -0.183 176.162 176.300 0.075 0.000 1.061 102 D CA -0.004 54.069 54.000 0.122 0.000 0.834 102 D CB 2.084 42.969 40.800 0.142 0.000 1.247 102 D HN 0.961 nan 8.370 nan 0.000 0.489 103 V N -1.193 118.765 119.914 0.074 0.000 3.001 103 V HA 0.969 5.088 4.120 -0.003 0.000 0.314 103 V C 0.493 176.613 176.094 0.044 0.000 1.099 103 V CA -0.788 61.544 62.300 0.053 0.000 0.989 103 V CB 1.650 33.506 31.823 0.055 0.000 1.040 103 V HN 0.486 nan 8.190 nan 0.000 0.434 104 G N 1.069 109.884 108.800 0.024 0.000 2.543 104 G HA2 0.556 4.515 3.960 -0.003 0.000 0.290 104 G HA3 0.556 4.515 3.960 -0.003 0.000 0.290 104 G C -1.834 173.083 174.900 0.028 0.000 1.310 104 G CA -1.121 43.984 45.100 0.009 0.000 1.025 104 G HN 0.640 nan 8.290 nan 0.000 0.502 105 P HA -0.049 nan 4.420 nan 0.000 0.219 105 P C 0.991 178.309 177.300 0.030 0.000 1.146 105 P CA 1.408 64.525 63.100 0.028 0.000 0.808 105 P CB 0.147 31.849 31.700 0.003 0.000 0.779 106 D N -2.120 118.289 120.400 0.014 0.000 2.340 106 D HA 0.088 4.727 4.640 -0.003 0.000 0.220 106 D C 1.434 177.734 176.300 -0.000 0.000 1.039 106 D CA 0.575 54.577 54.000 0.003 0.000 0.866 106 D CB -0.972 39.825 40.800 -0.005 0.000 0.913 106 D HN 0.200 nan 8.370 nan 0.000 0.523 107 G N 0.469 109.276 108.800 0.013 0.000 2.179 107 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.260 107 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.260 107 G C 0.247 175.143 174.900 -0.005 0.000 0.977 107 G CA -0.023 45.079 45.100 0.003 0.000 0.641 107 G HN 0.454 nan 8.290 nan 0.000 0.533 108 R N -0.467 120.031 120.500 -0.004 0.000 2.490 108 R HA 0.509 4.847 4.340 -0.003 0.000 0.278 108 R C 0.519 176.817 176.300 -0.003 0.000 1.069 108 R CA -0.838 55.256 56.100 -0.009 0.000 1.080 108 R CB 0.949 31.242 30.300 -0.011 0.000 1.030 108 R HN 0.246 nan 8.270 nan 0.000 0.491 109 L N 3.288 124.506 121.223 -0.009 0.000 2.559 109 L HA -0.052 4.287 4.340 -0.003 0.000 0.274 109 L C 0.506 177.372 176.870 -0.007 0.000 1.205 109 L CA 0.822 55.659 54.840 -0.006 0.000 0.907 109 L CB 0.323 42.373 42.059 -0.015 0.000 1.153 109 L HN 0.670 nan 8.230 nan 0.000 0.490 110 L N 4.703 125.926 121.223 0.001 0.000 2.200 110 L HA 0.262 4.601 4.340 -0.003 0.000 0.200 110 L C 0.725 177.581 176.870 -0.023 0.000 1.072 110 L CA 0.389 55.226 54.840 -0.005 0.000 0.787 110 L CB -0.146 41.919 42.059 0.010 0.000 0.957 110 L HN 0.823 nan 8.230 nan 0.000 0.459 111 R N -1.259 119.222 120.500 -0.032 0.000 2.728 111 R HA 0.544 4.882 4.340 -0.003 0.000 0.274 111 R C -1.048 175.166 176.300 -0.143 0.000 1.032 111 R CA -0.568 55.468 56.100 -0.106 0.000 0.866 111 R CB 0.664 30.867 30.300 -0.161 0.000 1.263 111 R HN -0.101 nan 8.270 nan 0.000 0.475 112 G N 0.172 108.847 108.800 -0.208 0.000 2.489 112 G HA2 0.661 4.619 3.960 -0.003 0.000 0.327 112 G HA3 0.661 4.619 3.960 -0.003 0.000 0.327 112 G C -1.221 173.458 174.900 -0.369 0.000 1.189 112 G CA -0.581 44.431 45.100 -0.147 0.000 0.962 112 G HN 0.549 nan 8.290 nan 0.000 0.486 113 H N -0.066 119.061 119.070 0.095 0.000 2.894 113 H HA 0.433 4.988 4.556 -0.002 0.000 0.367 113 H C -1.238 174.181 175.328 0.151 0.000 1.144 113 H CA -0.709 55.397 56.048 0.096 0.000 1.180 113 H CB 2.682 32.485 29.762 0.067 0.000 1.758 113 H HN 0.508 nan 8.280 nan 0.000 0.541 114 N N 2.285 121.144 118.700 0.265 0.000 2.655 114 N HA 0.074 4.812 4.740 -0.003 0.000 0.277 114 N C -1.605 174.095 175.510 0.317 0.000 1.177 114 N CA -0.407 52.801 53.050 0.263 0.000 0.882 114 N CB 1.419 40.052 38.487 0.243 0.000 1.481 114 N HN 0.757 nan 8.380 nan 0.000 0.547 115 Q N 1.524 121.449 119.800 0.207 0.000 2.462 115 Q HA 0.528 4.866 4.340 -0.003 0.000 0.285 115 Q C -1.581 174.517 176.000 0.163 0.000 1.035 115 Q CA -0.800 55.194 55.803 0.318 0.000 0.799 115 Q CB 1.946 30.855 28.738 0.286 0.000 1.452 115 Q HN 0.358 nan 8.270 nan 0.000 0.404 116 Y N -0.462 120.051 120.300 0.355 0.000 2.545 116 Y HA 0.839 5.387 4.550 -0.004 0.000 0.348 116 Y C -0.629 175.476 175.900 0.343 0.000 1.002 116 Y CA -0.654 57.660 58.100 0.356 0.000 1.039 116 Y CB 2.874 41.569 38.460 0.393 0.000 1.271 116 Y HN 0.909 nan 8.280 nan 0.000 0.467 117 A N 1.568 124.672 122.820 0.474 0.000 2.475 117 A HA 0.699 5.017 4.320 -0.003 0.000 0.301 117 A C -2.485 175.328 177.584 0.382 0.000 1.059 117 A CA -0.688 51.582 52.037 0.389 0.000 0.710 117 A CB 1.211 20.375 19.000 0.273 0.000 1.288 117 A HN 0.634 nan 8.150 nan 0.000 0.408 118 Y N 1.361 121.766 120.300 0.176 0.000 2.350 118 Y HA 0.435 4.985 4.550 0.001 0.000 0.338 118 Y C -0.138 175.805 175.900 0.071 0.000 0.961 118 Y CA -0.889 57.256 58.100 0.076 0.000 1.100 118 Y CB 1.152 39.593 38.460 -0.032 0.000 1.179 118 Y HN 0.887 nan 8.280 nan 0.000 0.454 119 D N 4.475 124.674 120.400 -0.334 0.000 2.737 119 D HA -0.199 4.440 4.640 -0.003 0.000 0.233 119 D C 1.197 177.449 176.300 -0.081 0.000 1.155 119 D CA 1.957 55.795 54.000 -0.269 0.000 0.667 119 D CB -1.146 39.403 40.800 -0.418 0.000 1.060 119 D HN 1.249 nan 8.370 nan 0.000 0.427 120 G N -0.433 108.375 108.800 0.014 0.000 2.179 120 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.260 120 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.260 120 G C 0.301 175.250 174.900 0.080 0.000 0.977 120 G CA 0.727 45.858 45.100 0.051 0.000 0.641 120 G HN 0.625 nan 8.290 nan 0.000 0.533 121 K N 1.093 121.556 120.400 0.105 0.000 2.182 121 K HA 0.397 4.715 4.320 -0.003 0.000 0.262 121 K C -0.403 176.328 176.600 0.218 0.000 0.957 121 K CA -0.860 55.508 56.287 0.135 0.000 0.842 121 K CB 0.699 33.267 32.500 0.113 0.000 1.099 121 K HN 0.089 nan 8.250 nan 0.000 0.438 122 D N 3.357 123.876 120.400 0.199 0.000 2.533 122 D HA -0.106 4.533 4.640 -0.003 0.000 0.236 122 D C -0.075 176.405 176.300 0.301 0.000 1.137 122 D CA 0.860 55.006 54.000 0.242 0.000 0.867 122 D CB 0.642 41.551 40.800 0.182 0.000 1.170 122 D HN 0.576 nan 8.370 nan 0.000 0.474 123 Y N 3.008 123.438 120.300 0.216 0.000 2.697 123 Y HA 0.352 4.900 4.550 -0.004 0.000 0.268 123 Y C 0.154 176.134 175.900 0.134 0.000 1.092 123 Y CA 0.056 58.270 58.100 0.189 0.000 1.304 123 Y CB 0.819 39.410 38.460 0.220 0.000 1.446 123 Y HN 0.402 nan 8.280 nan 0.000 0.491 124 I N 0.683 121.423 120.570 0.283 0.000 2.841 124 I HA 0.659 4.828 4.170 -0.003 0.000 0.298 124 I C -1.876 174.525 176.117 0.473 0.000 1.304 124 I CA -1.031 60.388 61.300 0.199 0.000 1.019 124 I CB 2.118 40.096 38.000 -0.038 0.000 1.282 124 I HN 0.148 nan 8.210 nan 0.000 0.432 125 A N 5.971 129.086 122.820 0.491 0.000 2.486 125 A HA 0.648 4.967 4.320 -0.003 0.000 0.300 125 A C -1.699 176.203 177.584 0.529 0.000 1.048 125 A CA -0.526 51.817 52.037 0.510 0.000 0.696 125 A CB 1.658 20.847 19.000 0.315 0.000 1.278 125 A HN 0.629 nan 8.150 nan 0.000 0.405 126 L N 2.160 123.602 121.223 0.365 0.000 2.410 126 L HA 0.251 4.590 4.340 -0.003 0.000 0.273 126 L C 0.133 176.954 176.870 -0.081 0.000 1.144 126 L CA 0.047 54.783 54.840 -0.173 0.000 0.863 126 L CB -0.066 41.813 42.059 -0.299 0.000 1.140 126 L HN 0.710 nan 8.230 nan 0.000 0.463 127 N N 3.158 121.769 118.700 -0.150 0.000 2.371 127 N HA -0.038 4.700 4.740 -0.003 0.000 0.243 127 N C 0.785 176.233 175.510 -0.103 0.000 1.287 127 N CA -0.030 52.973 53.050 -0.079 0.000 0.911 127 N CB 0.353 38.797 38.487 -0.071 0.000 1.142 127 N HN 0.712 nan 8.380 nan 0.000 0.451 128 E N 0.199 120.355 120.200 -0.074 0.000 2.209 128 E HA -0.225 4.123 4.350 -0.003 0.000 0.196 128 E C 0.387 176.930 176.600 -0.095 0.000 0.993 128 E CA 1.147 57.491 56.400 -0.093 0.000 0.819 128 E CB 0.069 29.727 29.700 -0.069 0.000 0.745 128 E HN 0.576 nan 8.360 nan 0.000 0.477 129 D N 0.335 120.682 120.400 -0.089 0.000 2.350 129 D HA -0.201 4.437 4.640 -0.003 0.000 0.216 129 D C 1.122 177.358 176.300 -0.106 0.000 0.968 129 D CA 0.593 54.542 54.000 -0.085 0.000 0.894 129 D CB -0.396 40.361 40.800 -0.072 0.000 0.909 129 D HN 0.412 nan 8.370 nan 0.000 0.520 130 L N -1.740 119.395 121.223 -0.146 0.000 4.232 130 L HA -0.291 4.048 4.340 -0.003 0.000 0.415 130 L C 1.086 177.837 176.870 -0.198 0.000 1.168 130 L CA 0.614 55.350 54.840 -0.173 0.000 0.966 130 L CB -1.676 40.319 42.059 -0.106 0.000 2.052 130 L HN 0.195 nan 8.230 nan 0.000 0.887 131 R N -1.032 119.338 120.500 -0.216 0.000 2.513 131 R HA 0.215 4.553 4.340 -0.003 0.000 0.245 131 R C 0.629 176.789 176.300 -0.233 0.000 0.908 131 R CA 0.791 56.783 56.100 -0.179 0.000 1.023 131 R CB 1.132 31.376 30.300 -0.093 0.000 1.338 131 R HN 0.463 nan 8.270 nan 0.000 0.575 132 S N -0.979 114.529 115.700 -0.319 0.000 2.627 132 S HA 0.586 5.054 4.470 -0.003 0.000 0.283 132 S C -1.382 172.984 174.600 -0.390 0.000 1.127 132 S CA -0.945 57.105 58.200 -0.251 0.000 0.863 132 S CB 1.468 64.628 63.200 -0.068 0.000 1.121 132 S HN 0.177 nan 8.310 nan 0.000 0.479 133 W N 0.193 121.533 121.300 0.066 0.000 2.706 133 W HA 0.633 5.290 4.660 -0.003 0.000 0.346 133 W C -0.474 176.069 176.519 0.040 0.000 1.071 133 W CA -0.574 56.818 57.345 0.079 0.000 1.206 133 W CB 2.086 31.603 29.460 0.095 0.000 1.413 133 W HN 0.586 nan 8.180 nan 0.000 0.542 134 T N 2.318 117.056 114.554 0.306 0.000 2.791 134 T HA 0.630 4.979 4.350 -0.003 0.000 0.288 134 T C -0.397 174.376 174.700 0.122 0.000 0.999 134 T CA -0.460 61.740 62.100 0.167 0.000 0.952 134 T CB 0.749 69.691 68.868 0.123 0.000 0.938 134 T HN 0.485 nan 8.240 nan 0.000 0.444 135 A N 2.119 124.951 122.820 0.019 0.000 2.292 135 A HA 0.768 5.087 4.320 -0.003 0.000 0.319 135 A C 1.313 178.831 177.584 -0.109 0.000 1.206 135 A CA -0.567 51.396 52.037 -0.123 0.000 0.835 135 A CB 0.607 19.479 19.000 -0.212 0.000 1.164 135 A HN 0.943 nan 8.150 nan 0.000 0.505 136 A N 1.960 124.693 122.820 -0.145 0.000 2.014 136 A HA 0.319 4.638 4.320 -0.003 0.000 0.218 136 A C 0.648 178.202 177.584 -0.050 0.000 1.163 136 A CA 1.793 53.799 52.037 -0.052 0.000 0.652 136 A CB -0.373 18.632 19.000 0.009 0.000 0.808 136 A HN 0.993 nan 8.150 nan 0.000 0.449 137 D N -5.051 115.278 120.400 -0.118 0.000 2.779 137 D HA 0.187 4.825 4.640 -0.003 0.000 0.331 137 D C 0.557 176.759 176.300 -0.163 0.000 1.331 137 D CA 0.294 54.248 54.000 -0.077 0.000 0.866 137 D CB -0.248 40.573 40.800 0.035 0.000 1.409 137 D HN -0.028 nan 8.370 nan 0.000 0.486 138 T N -3.061 111.410 114.554 -0.139 0.000 2.962 138 T HA 0.077 4.425 4.350 -0.003 0.000 0.270 138 T C 1.833 176.340 174.700 -0.322 0.000 1.088 138 T CA 1.335 63.316 62.100 -0.198 0.000 1.127 138 T CB -0.563 68.218 68.868 -0.146 0.000 0.883 138 T HN 0.589 nan 8.240 nan 0.000 0.493 139 A N 2.041 124.639 122.820 -0.371 0.000 1.855 139 A HA 0.395 4.713 4.320 -0.003 0.000 0.215 139 A C 2.823 180.061 177.584 -0.576 0.000 1.191 139 A CA 1.617 53.324 52.037 -0.550 0.000 0.613 139 A CB -1.419 17.155 19.000 -0.710 0.000 0.829 139 A HN 0.716 nan 8.150 nan 0.000 0.442 140 A N -0.773 121.666 122.820 -0.635 0.000 2.070 140 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 140 A C 2.032 179.242 177.584 -0.623 0.000 1.159 140 A CA 1.569 53.026 52.037 -0.967 0.000 0.656 140 A CB -0.528 17.715 19.000 -1.262 0.000 0.800 140 A HN 0.678 nan 8.150 nan 0.000 0.453 141 Q N -0.585 118.939 119.800 -0.460 0.000 2.170 141 Q HA -0.115 4.223 4.340 -0.003 0.000 0.203 141 Q C 1.792 177.554 176.000 -0.398 0.000 0.976 141 Q CA 1.055 56.646 55.803 -0.354 0.000 0.858 141 Q CB -0.215 28.371 28.738 -0.254 0.000 0.907 141 Q HN 0.606 nan 8.270 nan 0.000 0.433 142 I N 0.364 120.627 120.570 -0.512 0.000 2.202 142 I HA -0.217 3.951 4.170 -0.003 0.000 0.242 142 I C 2.130 177.924 176.117 -0.538 0.000 1.091 142 I CA 1.501 62.474 61.300 -0.544 0.000 1.368 142 I CB -1.496 36.002 38.000 -0.838 0.000 1.058 142 I HN 0.189 nan 8.210 nan 0.000 0.410 143 T N 0.572 114.740 114.554 -0.644 0.000 2.684 143 T HA -0.281 4.067 4.350 -0.003 0.000 0.267 143 T C 1.868 176.009 174.700 -0.932 0.000 1.036 143 T CA 1.795 63.399 62.100 -0.826 0.000 1.148 143 T CB -0.303 68.030 68.868 -0.891 0.000 0.863 143 T HN 0.392 nan 8.240 nan 0.000 0.436 144 Q N 0.728 120.103 119.800 -0.709 0.000 2.061 144 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 144 Q C 2.459 178.275 176.000 -0.307 0.000 0.984 144 Q CA 1.462 56.944 55.803 -0.536 0.000 0.846 144 Q CB -0.047 28.503 28.738 -0.313 0.000 0.902 144 Q HN 0.471 nan 8.270 nan 0.000 0.421 145 R N 0.104 120.448 120.500 -0.260 0.000 2.083 145 R HA -0.123 4.215 4.340 -0.003 0.000 0.237 145 R C 2.446 178.684 176.300 -0.103 0.000 1.137 145 R CA 1.755 57.767 56.100 -0.147 0.000 0.951 145 R CB -0.139 30.068 30.300 -0.156 0.000 0.851 145 R HN 0.205 nan 8.270 nan 0.000 0.434 146 K N -0.562 119.743 120.400 -0.159 0.000 2.057 146 K HA -0.156 4.163 4.320 -0.003 0.000 0.207 146 K C 1.846 178.524 176.600 0.130 0.000 1.049 146 K CA 1.224 57.486 56.287 -0.041 0.000 0.931 146 K CB -0.069 32.387 32.500 -0.075 0.000 0.714 146 K HN 0.231 nan 8.250 nan 0.000 0.440 147 W N 1.752 122.924 121.300 -0.213 0.000 2.436 147 W HA -0.022 4.636 4.660 -0.003 0.000 0.284 147 W C 1.750 178.254 176.519 -0.025 0.000 1.225 147 W CA 0.393 57.620 57.345 -0.197 0.000 1.271 147 W CB -0.584 28.567 29.460 -0.515 0.000 1.114 147 W HN 0.207 nan 8.180 nan 0.000 0.559 148 E N -0.019 120.299 120.200 0.198 0.000 2.072 148 E HA -0.114 4.234 4.350 -0.003 0.000 0.191 148 E C 2.352 179.031 176.600 0.131 0.000 0.985 148 E CA 1.387 57.910 56.400 0.205 0.000 0.801 148 E CB -0.375 29.416 29.700 0.152 0.000 0.750 148 E HN 0.089 nan 8.360 nan 0.000 0.452 149 A N 1.152 124.024 122.820 0.086 0.000 1.972 149 A HA -0.075 4.244 4.320 -0.003 0.000 0.219 149 A C 2.206 179.828 177.584 0.063 0.000 1.169 149 A CA 1.631 53.703 52.037 0.058 0.000 0.635 149 A CB -0.336 18.683 19.000 0.032 0.000 0.810 149 A HN 0.267 nan 8.150 nan 0.000 0.446 150 A N -1.624 121.247 122.820 0.085 0.000 2.275 150 A HA 0.349 4.667 4.320 -0.003 0.000 0.212 150 A C 1.008 178.628 177.584 0.060 0.000 1.201 150 A CA 0.233 52.306 52.037 0.060 0.000 0.843 150 A CB -0.281 18.748 19.000 0.049 0.000 0.873 150 A HN 0.456 nan 8.150 nan 0.000 0.492 151 R N -1.273 119.287 120.500 0.102 0.000 3.405 151 R HA -0.168 4.171 4.340 -0.003 0.000 0.258 151 R C 0.706 177.066 176.300 0.099 0.000 1.030 151 R CA 0.454 56.619 56.100 0.110 0.000 0.691 151 R CB -2.378 27.962 30.300 0.066 0.000 1.093 151 R HN 0.338 nan 8.270 nan 0.000 0.448 152 V N -0.302 119.686 119.914 0.124 0.000 2.392 152 V HA -0.323 3.795 4.120 -0.003 0.000 0.249 152 V C 2.647 178.838 176.094 0.160 0.000 1.059 152 V CA 2.342 64.672 62.300 0.049 0.000 1.051 152 V CB -0.466 31.247 31.823 -0.183 0.000 0.658 152 V HN 0.707 nan 8.190 nan 0.000 0.455 153 A N -0.135 122.866 122.820 0.303 0.000 1.940 153 A HA -0.247 4.072 4.320 -0.003 0.000 0.219 153 A C 2.108 179.689 177.584 -0.004 0.000 1.176 153 A CA 1.969 54.039 52.037 0.054 0.000 0.631 153 A CB -0.448 18.461 19.000 -0.152 0.000 0.814 153 A HN 0.562 nan 8.150 nan 0.000 0.446 154 E N 0.025 120.244 120.200 0.030 0.000 2.110 154 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 154 E C 2.223 178.833 176.600 0.017 0.000 0.988 154 E CA 1.560 57.969 56.400 0.014 0.000 0.804 154 E CB -0.267 29.447 29.700 0.022 0.000 0.745 154 E HN 0.777 nan 8.360 nan 0.000 0.458 155 Q N 0.330 120.139 119.800 0.015 0.000 2.079 155 Q HA -0.159 4.179 4.340 -0.003 0.000 0.200 155 Q C 1.541 177.560 176.000 0.033 0.000 0.974 155 Q CA 1.290 57.098 55.803 0.009 0.000 0.840 155 Q CB -0.027 28.692 28.738 -0.033 0.000 0.898 155 Q HN 0.274 nan 8.270 nan 0.000 0.430 156 D N 0.455 120.866 120.400 0.018 0.000 2.097 156 D HA -0.167 4.471 4.640 -0.003 0.000 0.195 156 D C 1.802 178.157 176.300 0.091 0.000 0.989 156 D CA 1.030 55.059 54.000 0.048 0.000 0.827 156 D CB -0.227 40.580 40.800 0.010 0.000 0.966 156 D HN 0.158 nan 8.370 nan 0.000 0.456 157 R N 0.755 121.271 120.500 0.027 0.000 2.083 157 R HA -0.147 4.192 4.340 -0.003 0.000 0.237 157 R C 2.146 178.471 176.300 0.042 0.000 1.137 157 R CA 1.647 57.756 56.100 0.016 0.000 0.951 157 R CB -0.210 30.078 30.300 -0.019 0.000 0.851 157 R HN 0.110 nan 8.270 nan 0.000 0.434 158 A N 0.094 122.947 122.820 0.055 0.000 1.908 158 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 158 A C 2.045 179.684 177.584 0.092 0.000 1.181 158 A CA 1.510 53.583 52.037 0.060 0.000 0.627 158 A CB -0.929 18.107 19.000 0.059 0.000 0.818 158 A HN 0.663 nan 8.150 nan 0.000 0.445 159 Y N 0.410 120.725 120.300 0.026 0.000 2.163 159 Y HA -0.129 4.419 4.550 -0.003 0.000 0.288 159 Y C 1.939 177.894 175.900 0.090 0.000 1.136 159 Y CA 1.889 60.023 58.100 0.057 0.000 1.147 159 Y CB -0.344 38.141 38.460 0.041 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.509 160 L N 0.100 121.351 121.223 0.046 0.000 2.083 160 L HA -0.190 4.149 4.340 -0.003 0.000 0.209 160 L C 2.247 179.069 176.870 -0.081 0.000 1.083 160 L CA 1.790 56.617 54.840 -0.022 0.000 0.752 160 L CB -0.465 41.663 42.059 0.115 0.000 0.899 160 L HN 0.291 nan 8.230 nan 0.000 0.433 161 E N -0.655 119.518 120.200 -0.046 0.000 2.299 161 E HA -0.026 4.322 4.350 -0.003 0.000 0.193 161 E C 1.719 178.288 176.600 -0.052 0.000 0.998 161 E CA 0.594 56.970 56.400 -0.041 0.000 0.851 161 E CB 0.181 29.868 29.700 -0.022 0.000 0.795 161 E HN 0.544 nan 8.360 nan 0.000 0.492 162 G N 0.410 109.169 108.800 -0.068 0.000 2.529 162 G HA2 -0.081 3.878 3.960 -0.003 0.000 0.220 162 G HA3 -0.081 3.878 3.960 -0.003 0.000 0.220 162 G C 1.373 176.238 174.900 -0.058 0.000 1.976 162 G CA 0.354 45.428 45.100 -0.043 0.000 0.789 162 G HN 0.023 nan 8.290 nan 0.000 0.695 163 T N 0.479 115.003 114.554 -0.050 0.000 2.653 163 T HA -0.258 4.091 4.350 -0.003 0.000 0.268 163 T C 2.280 176.968 174.700 -0.021 0.000 1.035 163 T CA 1.678 63.816 62.100 0.062 0.000 1.154 163 T CB -0.659 68.269 68.868 0.100 0.000 0.862 163 T HN 0.334 nan 8.240 nan 0.000 0.441 164 C N 0.844 119.870 119.300 -0.456 0.000 2.432 164 C HA -0.033 4.426 4.460 -0.003 0.000 0.277 164 C C 2.824 177.787 174.990 -0.045 0.000 1.249 164 C CA 0.584 59.424 59.018 -0.297 0.000 1.725 164 C CB -1.197 26.266 27.740 -0.461 0.000 2.028 164 C HN 0.405 nan 8.230 nan 0.000 0.477 165 V N 0.932 120.804 119.914 -0.071 0.000 2.358 165 V HA -0.129 3.989 4.120 -0.003 0.000 0.246 165 V C 2.593 178.650 176.094 -0.061 0.000 1.047 165 V CA 1.986 64.261 62.300 -0.041 0.000 1.035 165 V CB -0.659 31.137 31.823 -0.044 0.000 0.658 165 V HN 0.515 nan 8.190 nan 0.000 0.452 166 E N -0.997 119.165 120.200 -0.063 0.000 2.072 166 E HA -0.201 4.148 4.350 -0.003 0.000 0.191 166 E C 1.964 178.395 176.600 -0.281 0.000 0.985 166 E CA 1.291 57.598 56.400 -0.154 0.000 0.801 166 E CB -0.306 29.305 29.700 -0.148 0.000 0.750 166 E HN 0.773 nan 8.360 nan 0.000 0.452 167 W N 0.757 121.912 121.300 -0.242 0.000 2.418 167 W HA -0.049 4.610 4.660 -0.003 0.000 0.292 167 W C 2.180 178.270 176.519 -0.715 0.000 1.213 167 W CA 0.261 57.320 57.345 -0.476 0.000 1.283 167 W CB -0.577 28.679 29.460 -0.340 0.000 1.119 167 W HN 0.098 nan 8.180 nan 0.000 0.542 168 L N 1.219 122.347 121.223 -0.158 0.000 2.042 168 L HA -0.164 4.175 4.340 -0.003 0.000 0.210 168 L C 2.261 179.021 176.870 -0.184 0.000 1.076 168 L CA 1.921 56.697 54.840 -0.106 0.000 0.749 168 L CB -0.846 41.221 42.059 0.014 0.000 0.893 168 L HN -0.062 nan 8.230 nan 0.000 0.432 169 R N -0.832 119.555 120.500 -0.189 0.000 2.081 169 R HA -0.179 4.159 4.340 -0.003 0.000 0.235 169 R C 2.465 178.621 176.300 -0.240 0.000 1.131 169 R CA 1.647 57.632 56.100 -0.192 0.000 0.960 169 R CB -0.511 29.690 30.300 -0.165 0.000 0.856 169 R HN 0.410 nan 8.270 nan 0.000 0.436 170 R N 0.204 120.507 120.500 -0.329 0.000 2.073 170 R HA -0.186 4.152 4.340 -0.003 0.000 0.234 170 R C 1.788 177.981 176.300 -0.177 0.000 1.134 170 R CA 1.653 57.560 56.100 -0.322 0.000 0.952 170 R CB -0.248 29.737 30.300 -0.526 0.000 0.850 170 R HN 0.200 nan 8.270 nan 0.000 0.433 171 Y N 1.065 121.252 120.300 -0.188 0.000 2.181 171 Y HA -0.160 4.388 4.550 -0.003 0.000 0.288 171 Y C 2.266 177.805 175.900 -0.603 0.000 1.146 171 Y CA 0.836 58.717 58.100 -0.366 0.000 1.164 171 Y CB -0.795 37.413 38.460 -0.419 0.000 0.982 171 Y HN 0.052 nan 8.280 nan 0.000 0.515 172 L N -0.325 120.699 121.223 -0.330 0.000 2.079 172 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 172 L C 2.499 179.181 176.870 -0.313 0.000 1.081 172 L CA 1.796 56.392 54.840 -0.407 0.000 0.752 172 L CB -0.457 41.365 42.059 -0.395 0.000 0.896 172 L HN 0.141 nan 8.230 nan 0.000 0.433 173 E N 0.638 120.703 120.200 -0.225 0.000 2.047 173 E HA -0.199 4.149 4.350 -0.003 0.000 0.191 173 E C 1.926 178.442 176.600 -0.139 0.000 0.987 173 E CA 1.491 57.796 56.400 -0.159 0.000 0.799 173 E CB -0.074 29.547 29.700 -0.131 0.000 0.752 173 E HN 0.305 nan 8.360 nan 0.000 0.449 174 N N -0.284 118.342 118.700 -0.123 0.000 2.244 174 N HA -0.053 4.685 4.740 -0.003 0.000 0.183 174 N C 1.268 176.729 175.510 -0.083 0.000 1.016 174 N CA 1.424 54.451 53.050 -0.038 0.000 0.866 174 N CB -0.366 38.177 38.487 0.095 0.000 0.980 174 N HN 0.289 nan 8.380 nan 0.000 0.430 175 G N 0.831 109.410 108.800 -0.370 0.000 3.523 175 G HA2 0.002 3.960 3.960 -0.003 0.000 0.270 175 G HA3 0.002 3.960 3.960 -0.003 0.000 0.270 175 G C 1.190 175.883 174.900 -0.344 0.000 1.134 175 G CA -0.261 44.508 45.100 -0.553 0.000 0.825 175 G HN 0.367 nan 8.290 nan 0.000 0.534 176 K N 0.202 120.473 120.400 -0.215 0.000 2.152 176 K HA -0.116 4.203 4.320 -0.003 0.000 0.206 176 K C 1.004 177.553 176.600 -0.085 0.000 1.048 176 K CA 1.446 57.643 56.287 -0.150 0.000 0.933 176 K CB -0.063 32.374 32.500 -0.104 0.000 0.721 176 K HN 0.002 nan 8.250 nan 0.000 0.447 177 D N 0.903 121.269 120.400 -0.056 0.000 2.310 177 D HA -0.088 4.550 4.640 -0.003 0.000 0.212 177 D C 1.753 178.043 176.300 -0.017 0.000 0.965 177 D CA 1.793 55.782 54.000 -0.019 0.000 0.879 177 D CB 0.169 40.971 40.800 0.002 0.000 0.921 177 D HN 0.636 nan 8.370 nan 0.000 0.510 178 T N -2.517 112.012 114.554 -0.042 0.000 3.114 178 T HA 0.145 4.494 4.350 -0.003 0.000 0.240 178 T C 2.173 176.827 174.700 -0.076 0.000 0.983 178 T CA -0.268 61.797 62.100 -0.058 0.000 1.151 178 T CB -0.441 68.416 68.868 -0.018 0.000 0.974 178 T HN 0.007 nan 8.240 nan 0.000 0.442 179 L N 0.988 122.143 121.223 -0.113 0.000 2.131 179 L HA 0.093 4.432 4.340 -0.003 0.000 0.210 179 L C 2.312 179.231 176.870 0.083 0.000 1.092 179 L CA 1.180 55.987 54.840 -0.056 0.000 0.759 179 L CB -0.406 41.472 42.059 -0.301 0.000 0.903 179 L HN 0.296 nan 8.230 nan 0.000 0.435 180 E N 0.045 120.259 120.200 0.023 0.000 2.465 180 E HA 0.093 4.442 4.350 -0.003 0.000 0.195 180 E C 0.238 176.914 176.600 0.128 0.000 1.028 180 E CA -0.007 56.457 56.400 0.107 0.000 0.899 180 E CB 0.436 30.148 29.700 0.020 0.000 1.032 180 E HN 0.282 nan 8.360 nan 0.000 0.468 181 R N 1.111 121.689 120.500 0.129 0.000 2.265 181 R HA 0.471 4.810 4.340 -0.003 0.000 0.328 181 R C -0.955 175.491 176.300 0.242 0.000 0.969 181 R CA -0.258 55.923 56.100 0.136 0.000 0.832 181 R CB 1.095 31.441 30.300 0.076 0.000 1.139 181 R HN -0.082 nan 8.270 nan 0.000 0.457 182 A N 4.333 127.300 122.820 0.246 0.000 2.274 182 A HA 0.284 4.603 4.320 -0.003 0.000 0.309 182 A C -0.947 176.828 177.584 0.318 0.000 1.226 182 A CA -0.681 51.560 52.037 0.340 0.000 0.853 182 A CB 0.657 19.806 19.000 0.249 0.000 1.146 182 A HN 0.715 nan 8.150 nan 0.000 0.518 183 D N 4.762 125.396 120.400 0.390 0.000 2.280 183 D HA 0.389 5.028 4.640 -0.003 0.000 0.236 183 D C -2.430 174.010 176.300 0.234 0.000 1.082 183 D CA -1.043 53.120 54.000 0.271 0.000 0.834 183 D CB 1.635 42.581 40.800 0.242 0.000 1.100 183 D HN 0.326 nan 8.370 nan 0.000 0.486 184 P HA 0.198 nan 4.420 nan 0.000 0.274 184 P C -2.631 174.682 177.300 0.020 0.000 1.237 184 P CA -1.391 61.745 63.100 0.060 0.000 0.793 184 P CB 0.158 31.915 31.700 0.096 0.000 0.977 185 P HA 0.171 nan 4.420 nan 0.000 0.275 185 P C -0.498 176.866 177.300 0.107 0.000 1.227 185 P CA 0.021 63.170 63.100 0.081 0.000 0.781 185 P CB 0.664 32.306 31.700 -0.096 0.000 0.906 186 K N 1.608 122.107 120.400 0.166 0.000 2.258 186 K HA 0.401 4.719 4.320 -0.003 0.000 0.284 186 K C 0.510 177.237 176.600 0.211 0.000 1.051 186 K CA -0.274 56.103 56.287 0.150 0.000 0.923 186 K CB 0.600 33.179 32.500 0.132 0.000 1.046 186 K HN 0.503 nan 8.250 nan 0.000 0.474 187 T N 0.144 114.813 114.554 0.192 0.000 2.887 187 T HA 0.498 4.847 4.350 -0.003 0.000 0.288 187 T C -0.622 174.266 174.700 0.313 0.000 1.021 187 T CA -0.936 61.302 62.100 0.230 0.000 1.000 187 T CB 1.508 70.444 68.868 0.113 0.000 1.034 187 T HN 0.819 nan 8.240 nan 0.000 0.467 188 H N -0.756 118.439 119.070 0.208 0.000 3.003 188 H HA 0.632 5.186 4.556 -0.003 0.000 0.327 188 H C -2.183 173.361 175.328 0.360 0.000 1.353 188 H CA -0.970 55.205 56.048 0.211 0.000 1.142 188 H CB 1.034 30.878 29.762 0.137 0.000 1.864 188 H HN 0.578 nan 8.280 nan 0.000 0.529 189 V N 2.033 122.152 119.914 0.342 0.000 2.495 189 V HA 0.451 4.570 4.120 -0.003 0.000 0.298 189 V C 0.394 176.820 176.094 0.552 0.000 1.031 189 V CA -0.171 62.382 62.300 0.422 0.000 0.871 189 V CB 1.508 33.637 31.823 0.510 0.000 0.988 189 V HN 1.048 nan 8.190 nan 0.000 0.432 190 T N 0.453 115.263 114.554 0.427 0.000 2.950 190 T HA 0.588 4.936 4.350 -0.003 0.000 0.288 190 T C -0.777 173.748 174.700 -0.292 0.000 1.035 190 T CA -0.655 61.573 62.100 0.213 0.000 1.028 190 T CB 2.003 71.032 68.868 0.269 0.000 1.109 190 T HN 0.736 nan 8.240 nan 0.000 0.514 191 H N 0.605 119.102 119.070 -0.955 0.000 2.689 191 H HA 0.370 4.925 4.556 -0.002 0.000 0.346 191 H C -1.543 173.193 175.328 -0.987 0.000 1.037 191 H CA -0.493 54.870 56.048 -1.141 0.000 1.234 191 H CB 1.227 29.804 29.762 -1.975 0.000 1.572 191 H HN 0.912 nan 8.280 nan 0.000 0.524 192 H N 5.108 123.805 119.070 -0.621 0.000 3.036 192 H HA 0.263 4.819 4.556 -0.001 0.000 0.295 192 H C -2.528 172.541 175.328 -0.432 0.000 1.124 192 H CA -1.672 54.153 56.048 -0.372 0.000 1.507 192 H CB 1.350 30.949 29.762 -0.272 0.000 1.591 192 H HN 0.459 nan 8.280 nan 0.000 0.510 193 P HA -0.013 nan 4.420 nan 0.000 0.264 193 P C 0.348 177.548 177.300 -0.166 0.000 1.183 193 P CA 0.477 63.456 63.100 -0.203 0.000 0.763 193 P CB 1.019 32.670 31.700 -0.083 0.000 0.807 194 I N 0.541 120.988 120.570 -0.205 0.000 3.172 194 I HA 0.008 4.177 4.170 -0.003 0.000 0.278 194 I C 1.089 177.090 176.117 -0.193 0.000 1.174 194 I CA 0.796 61.986 61.300 -0.184 0.000 1.445 194 I CB 0.178 38.058 38.000 -0.201 0.000 1.175 194 I HN 0.441 nan 8.210 nan 0.000 0.447 195 S N -1.598 113.945 115.700 -0.262 0.000 2.724 195 S HA 0.235 4.704 4.470 -0.003 0.000 0.278 195 S C -0.275 174.171 174.600 -0.257 0.000 1.190 195 S CA -0.714 57.317 58.200 -0.282 0.000 0.860 195 S CB 1.071 63.979 63.200 -0.487 0.000 1.206 195 S HN -0.073 nan 8.310 nan 0.000 0.507 196 D N 0.826 121.120 120.400 -0.176 0.000 2.310 196 D HA -0.011 4.628 4.640 -0.003 0.000 0.212 196 D C 1.382 177.660 176.300 -0.037 0.000 0.965 196 D CA 1.595 55.559 54.000 -0.061 0.000 0.879 196 D CB -0.288 40.527 40.800 0.026 0.000 0.921 196 D HN 0.774 nan 8.370 nan 0.000 0.510 197 H N -1.109 117.949 119.070 -0.020 0.000 2.827 197 H HA 0.283 4.837 4.556 -0.003 0.000 0.269 197 H C 0.041 175.347 175.328 -0.036 0.000 1.031 197 H CA -0.168 55.869 56.048 -0.019 0.000 1.202 197 H CB 0.788 30.541 29.762 -0.015 0.000 1.511 197 H HN 0.179 nan 8.280 nan 0.000 0.517 198 E N 0.875 120.917 120.200 -0.263 0.000 2.412 198 E HA 0.740 5.088 4.350 -0.003 0.000 0.279 198 E C -1.727 174.722 176.600 -0.252 0.000 0.984 198 E CA -1.369 54.926 56.400 -0.176 0.000 0.788 198 E CB 2.403 32.042 29.700 -0.101 0.000 1.277 198 E HN 0.190 nan 8.360 nan 0.000 0.455 199 A N 0.977 123.617 122.820 -0.299 0.000 2.556 199 A HA 0.655 4.973 4.320 -0.003 0.000 0.294 199 A C -0.842 176.452 177.584 -0.483 0.000 1.091 199 A CA -0.771 50.992 52.037 -0.456 0.000 0.704 199 A CB 2.032 20.576 19.000 -0.761 0.000 1.300 199 A HN 0.489 nan 8.150 nan 0.000 0.406 200 T N 2.009 116.286 114.554 -0.463 0.000 2.806 200 T HA 0.517 4.866 4.350 -0.003 0.000 0.290 200 T C -0.233 174.185 174.700 -0.470 0.000 0.966 200 T CA 0.056 61.918 62.100 -0.397 0.000 1.060 200 T CB 0.125 68.840 68.868 -0.254 0.000 0.927 200 T HN 0.400 nan 8.240 nan 0.000 0.485 201 L N 3.761 124.676 121.223 -0.514 0.000 2.282 201 L HA 0.574 4.912 4.340 -0.003 0.000 0.288 201 L C 0.431 177.199 176.870 -0.170 0.000 1.033 201 L CA -0.712 53.884 54.840 -0.406 0.000 0.807 201 L CB 1.265 42.938 42.059 -0.643 0.000 1.209 201 L HN 0.441 nan 8.230 nan 0.000 0.423 202 R N 2.840 123.380 120.500 0.068 0.000 2.439 202 R HA 0.415 4.754 4.340 -0.003 0.000 0.310 202 R C -1.319 175.082 176.300 0.168 0.000 0.955 202 R CA -0.438 55.681 56.100 0.031 0.000 0.853 202 R CB 1.651 31.758 30.300 -0.322 0.000 1.171 202 R HN 0.696 nan 8.270 nan 0.000 0.449 203 c N 6.542 125.289 118.600 0.244 0.000 2.285 203 c HA 0.557 5.126 4.570 -0.003 0.000 0.335 203 c C -0.998 173.072 174.090 -0.033 0.000 1.267 203 c CA -0.600 55.779 56.329 0.084 0.000 1.762 203 c CB -0.559 41.827 42.510 -0.208 0.000 2.365 203 c HN 0.881 nan 8.230 nan 0.000 0.527 204 W N 4.273 125.553 121.300 -0.035 0.000 2.551 204 W HA 0.627 5.286 4.660 -0.002 0.000 0.330 204 W C -0.055 176.522 176.519 0.096 0.000 1.063 204 W CA -0.420 56.949 57.345 0.041 0.000 1.222 204 W CB 1.442 30.801 29.460 -0.170 0.000 1.349 204 W HN 0.901 nan 8.180 nan 0.000 0.536 205 A N 4.329 127.409 122.820 0.434 0.000 2.335 205 A HA 0.882 5.200 4.320 -0.003 0.000 0.304 205 A C -1.439 176.503 177.584 0.597 0.000 1.118 205 A CA -0.599 51.665 52.037 0.379 0.000 0.757 205 A CB 0.599 19.674 19.000 0.125 0.000 1.188 205 A HN 0.687 nan 8.150 nan 0.000 0.460 206 L N 1.336 122.857 121.223 0.498 0.000 2.388 206 L HA 0.742 5.080 4.340 -0.003 0.000 0.264 206 L C 1.120 178.164 176.870 0.289 0.000 0.998 206 L CA -0.223 54.842 54.840 0.375 0.000 0.817 206 L CB 2.188 44.414 42.059 0.279 0.000 1.338 206 L HN 1.281 nan 8.230 nan 0.000 0.414 207 G N 1.552 110.414 108.800 0.104 0.000 2.147 207 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.244 207 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.244 207 G C -0.271 174.697 174.900 0.114 0.000 1.005 207 G CA 0.470 45.608 45.100 0.065 0.000 0.713 207 G HN 0.553 nan 8.290 nan 0.000 0.515 208 F N -1.219 118.791 119.950 0.101 0.000 2.403 208 F HA 0.868 5.393 4.527 -0.004 0.000 0.326 208 F C -0.222 175.770 175.800 0.321 0.000 1.081 208 F CA -2.593 55.430 58.000 0.037 0.000 1.041 208 F CB 1.159 39.958 39.000 -0.335 0.000 1.234 208 F HN 0.187 nan 8.300 nan 0.000 0.503 209 Y N 2.981 123.544 120.300 0.437 0.000 2.442 209 Y HA 0.489 5.038 4.550 -0.003 0.000 0.330 209 Y C -2.949 173.268 175.900 0.528 0.000 1.100 209 Y CA -2.493 55.898 58.100 0.484 0.000 1.034 209 Y CB 2.274 40.926 38.460 0.320 0.000 1.285 209 Y HN 0.522 nan 8.280 nan 0.000 0.440 210 P HA 0.219 nan 4.420 nan 0.000 0.289 210 P C -0.105 177.151 177.300 -0.074 0.000 1.299 210 P CA 0.408 63.102 63.100 -0.677 0.000 0.766 210 P CB 0.964 32.323 31.700 -0.567 0.000 1.226 211 A N -0.977 121.563 122.820 -0.466 0.000 2.015 211 A HA -0.103 4.215 4.320 -0.003 0.000 0.219 211 A C 1.141 178.709 177.584 -0.027 0.000 1.163 211 A CA 1.024 52.730 52.037 -0.551 0.000 0.646 211 A CB -1.155 17.077 19.000 -1.279 0.000 0.806 211 A HN 0.597 nan 8.150 nan 0.000 0.448 212 E N 0.004 120.140 120.200 -0.106 0.000 2.480 212 E HA 0.354 4.702 4.350 -0.003 0.000 0.258 212 E C -0.528 176.052 176.600 -0.033 0.000 0.984 212 E CA 0.497 56.844 56.400 -0.088 0.000 0.930 212 E CB -0.037 29.574 29.700 -0.148 0.000 0.936 212 E HN 0.418 nan 8.360 nan 0.000 0.466 213 I N 2.920 123.459 120.570 -0.053 0.000 2.908 213 I HA 0.340 4.509 4.170 -0.003 0.000 0.300 213 I C -1.363 174.695 176.117 -0.100 0.000 1.385 213 I CA -0.406 60.832 61.300 -0.105 0.000 1.004 213 I CB 2.283 40.075 38.000 -0.346 0.000 1.309 213 I HN 0.477 nan 8.210 nan 0.000 0.449 214 T N 6.391 120.886 114.554 -0.098 0.000 2.841 214 T HA 0.631 4.980 4.350 -0.003 0.000 0.285 214 T C -1.173 173.481 174.700 -0.077 0.000 0.991 214 T CA -0.344 61.713 62.100 -0.072 0.000 0.966 214 T CB 1.520 70.356 68.868 -0.054 0.000 0.962 214 T HN 0.316 nan 8.240 nan 0.000 0.438 215 L N 4.195 125.378 121.223 -0.066 0.000 2.446 215 L HA 0.629 4.967 4.340 -0.003 0.000 0.268 215 L C -0.136 176.702 176.870 -0.053 0.000 0.975 215 L CA -0.041 54.752 54.840 -0.079 0.000 0.848 215 L CB 1.575 43.587 42.059 -0.078 0.000 1.225 215 L HN 0.891 nan 8.230 nan 0.000 0.410 216 T N -0.673 113.844 114.554 -0.061 0.000 2.906 216 T HA 0.638 4.987 4.350 -0.003 0.000 0.295 216 T C -1.015 173.677 174.700 -0.015 0.000 1.075 216 T CA -0.661 61.447 62.100 0.013 0.000 1.005 216 T CB 1.207 70.093 68.868 0.031 0.000 1.136 216 T HN 0.375 nan 8.240 nan 0.000 0.498 217 W N 0.841 122.229 121.300 0.146 0.000 2.606 217 W HA 0.590 5.248 4.660 -0.004 0.000 0.332 217 W C 0.121 176.745 176.519 0.175 0.000 1.052 217 W CA -0.605 56.861 57.345 0.202 0.000 1.223 217 W CB 1.895 31.473 29.460 0.197 0.000 1.383 217 W HN 0.648 nan 8.180 nan 0.000 0.524 218 Q N 2.328 122.434 119.800 0.509 0.000 2.377 218 Q HA 0.526 4.865 4.340 -0.003 0.000 0.271 218 Q C -0.762 175.349 176.000 0.185 0.000 1.077 218 Q CA -1.314 54.650 55.803 0.268 0.000 0.820 218 Q CB 2.952 31.789 28.738 0.165 0.000 1.347 218 Q HN 0.370 nan 8.270 nan 0.000 0.444 219 R N 1.687 122.162 120.500 -0.042 0.000 2.393 219 R HA 0.158 4.496 4.340 -0.003 0.000 0.315 219 R C -1.003 175.192 176.300 -0.176 0.000 0.952 219 R CA -0.185 55.699 56.100 -0.360 0.000 0.842 219 R CB 0.670 30.652 30.300 -0.531 0.000 1.163 219 R HN 0.640 nan 8.270 nan 0.000 0.450 220 D N 3.603 123.917 120.400 -0.145 0.000 2.811 220 D HA -0.197 4.442 4.640 -0.003 0.000 0.231 220 D C 0.702 176.990 176.300 -0.021 0.000 1.157 220 D CA 1.898 55.862 54.000 -0.060 0.000 0.716 220 D CB -1.095 39.667 40.800 -0.064 0.000 1.077 220 D HN 1.078 nan 8.370 nan 0.000 0.428 221 G N -0.039 108.765 108.800 0.008 0.000 2.159 221 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.256 221 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.256 221 G C 0.032 174.923 174.900 -0.016 0.000 0.977 221 G CA 0.542 45.650 45.100 0.013 0.000 0.652 221 G HN 0.633 nan 8.290 nan 0.000 0.531 222 E N 0.924 121.115 120.200 -0.015 0.000 2.151 222 E HA 0.413 4.761 4.350 -0.003 0.000 0.275 222 E C -0.750 175.853 176.600 0.006 0.000 0.936 222 E CA -0.905 55.486 56.400 -0.014 0.000 0.777 222 E CB 0.587 30.277 29.700 -0.016 0.000 1.108 222 E HN 0.125 nan 8.360 nan 0.000 0.401 223 D N 3.653 124.053 120.400 -0.000 0.000 2.493 223 D HA -0.033 4.606 4.640 -0.003 0.000 0.240 223 D C -0.114 176.222 176.300 0.060 0.000 1.142 223 D CA 0.526 54.542 54.000 0.028 0.000 0.872 223 D CB 0.775 41.577 40.800 0.003 0.000 1.173 223 D HN 0.373 nan 8.370 nan 0.000 0.467 224 Q N 1.978 121.847 119.800 0.116 0.000 2.735 224 Q HA 0.090 4.428 4.340 -0.003 0.000 0.380 224 Q C 0.984 177.050 176.000 0.111 0.000 1.060 224 Q CA -0.134 55.744 55.803 0.125 0.000 1.025 224 Q CB 0.196 29.050 28.738 0.194 0.000 1.350 224 Q HN 0.417 nan 8.270 nan 0.000 0.424 225 T N 0.410 115.009 114.554 0.075 0.000 2.635 225 T HA -0.247 4.101 4.350 -0.003 0.000 0.267 225 T C 1.697 176.430 174.700 0.054 0.000 1.040 225 T CA 1.760 63.896 62.100 0.060 0.000 1.156 225 T CB 0.146 69.035 68.868 0.035 0.000 0.863 225 T HN 0.280 nan 8.240 nan 0.000 0.430 226 Q N 0.915 120.741 119.800 0.044 0.000 2.167 226 Q HA -0.091 4.247 4.340 -0.003 0.000 0.202 226 Q C 1.312 177.336 176.000 0.039 0.000 0.970 226 Q CA 1.317 57.141 55.803 0.034 0.000 0.855 226 Q CB -0.192 28.561 28.738 0.026 0.000 0.911 226 Q HN 0.399 nan 8.270 nan 0.000 0.438 227 D N -0.834 119.597 120.400 0.051 0.000 2.339 227 D HA 0.058 4.696 4.640 -0.003 0.000 0.217 227 D C -0.407 175.923 176.300 0.049 0.000 1.050 227 D CA 0.263 54.290 54.000 0.044 0.000 0.856 227 D CB 0.338 41.168 40.800 0.050 0.000 0.922 227 D HN 0.067 nan 8.370 nan 0.000 0.518 228 T N 0.927 115.531 114.554 0.082 0.000 2.806 228 T HA 0.162 4.511 4.350 -0.003 0.000 0.290 228 T C 0.103 174.861 174.700 0.097 0.000 0.966 228 T CA -0.460 61.713 62.100 0.121 0.000 1.060 228 T CB 2.084 71.075 68.868 0.205 0.000 0.927 228 T HN -0.040 nan 8.240 nan 0.000 0.485 229 E N 3.953 124.223 120.200 0.116 0.000 2.167 229 E HA 0.382 4.730 4.350 -0.003 0.000 0.284 229 E C -0.961 175.689 176.600 0.085 0.000 1.016 229 E CA -0.480 55.982 56.400 0.103 0.000 0.817 229 E CB 0.516 30.311 29.700 0.158 0.000 1.080 229 E HN 0.511 nan 8.360 nan 0.000 0.397 230 L N 4.724 125.913 121.223 -0.057 0.000 2.334 230 L HA 0.466 4.804 4.340 -0.003 0.000 0.276 230 L C -0.068 176.552 176.870 -0.417 0.000 1.014 230 L CA -1.215 53.510 54.840 -0.191 0.000 0.815 230 L CB 1.694 43.689 42.059 -0.106 0.000 1.268 230 L HN 0.422 nan 8.230 nan 0.000 0.428 231 V N -1.035 118.439 119.914 -0.734 0.000 2.716 231 V HA 0.422 4.540 4.120 -0.003 0.000 0.304 231 V C 0.055 175.934 176.094 -0.359 0.000 1.053 231 V CA -0.890 61.015 62.300 -0.659 0.000 0.984 231 V CB 1.569 32.777 31.823 -1.024 0.000 1.021 231 V HN 0.866 nan 8.190 nan 0.000 0.467 232 E N 1.656 121.718 120.200 -0.230 0.000 2.452 232 E HA 0.085 4.433 4.350 -0.003 0.000 0.261 232 E C -0.073 176.476 176.600 -0.085 0.000 0.987 232 E CA -0.214 56.112 56.400 -0.124 0.000 0.926 232 E CB 0.535 30.186 29.700 -0.081 0.000 0.934 232 E HN 0.888 nan 8.360 nan 0.000 0.452 233 T N 5.219 119.762 114.554 -0.018 0.000 2.934 233 T HA 0.053 4.401 4.350 -0.003 0.000 0.306 233 T C 0.057 174.825 174.700 0.115 0.000 1.042 233 T CA 0.271 62.420 62.100 0.082 0.000 1.145 233 T CB 0.111 69.037 68.868 0.097 0.000 0.982 233 T HN 0.466 nan 8.240 nan 0.000 0.544 234 R N 3.005 123.614 120.500 0.181 0.000 2.686 234 R HA 0.566 4.905 4.340 -0.003 0.000 0.283 234 R C -3.314 173.095 176.300 0.182 0.000 0.978 234 R CA -2.443 53.755 56.100 0.164 0.000 0.897 234 R CB 1.594 31.943 30.300 0.083 0.000 1.192 234 R HN 0.275 nan 8.270 nan 0.000 0.457 235 P HA 0.110 nan 4.420 nan 0.000 0.280 235 P C -0.085 177.107 177.300 -0.181 0.000 1.244 235 P CA -0.227 62.739 63.100 -0.223 0.000 0.784 235 P CB 1.750 33.356 31.700 -0.157 0.000 0.913 236 A N 3.013 125.671 122.820 -0.270 0.000 2.072 236 A HA 0.307 4.625 4.320 -0.003 0.000 0.216 236 A C 1.646 179.158 177.584 -0.119 0.000 1.156 236 A CA 1.307 53.258 52.037 -0.143 0.000 0.701 236 A CB -1.212 17.706 19.000 -0.136 0.000 0.816 236 A HN 0.693 nan 8.150 nan 0.000 0.458 237 G N -0.068 108.635 108.800 -0.162 0.000 2.176 237 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.232 237 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.232 237 G C 0.101 174.940 174.900 -0.101 0.000 0.986 237 G CA 0.714 45.748 45.100 -0.110 0.000 0.643 237 G HN 0.851 nan 8.290 nan 0.000 0.522 238 D N -0.565 119.763 120.400 -0.120 0.000 2.538 238 D HA 0.348 4.986 4.640 -0.003 0.000 0.231 238 D C 1.205 177.445 176.300 -0.100 0.000 1.229 238 D CA 0.335 54.281 54.000 -0.090 0.000 0.828 238 D CB -0.181 40.578 40.800 -0.068 0.000 1.035 238 D HN 1.125 nan 8.370 nan 0.000 0.495 239 R N -1.370 119.047 120.500 -0.139 0.000 3.205 239 R HA -0.222 4.116 4.340 -0.003 0.000 0.425 239 R C -0.384 175.809 176.300 -0.179 0.000 0.465 239 R CA 1.635 57.667 56.100 -0.112 0.000 1.455 239 R CB -2.864 27.391 30.300 -0.075 0.000 1.999 239 R HN 0.309 nan 8.270 nan 0.000 0.317 240 T N -1.410 112.996 114.554 -0.245 0.000 2.862 240 T HA 0.708 5.056 4.350 -0.003 0.000 0.276 240 T C 0.065 174.339 174.700 -0.711 0.000 0.974 240 T CA -0.408 61.544 62.100 -0.246 0.000 0.966 240 T CB 0.939 69.744 68.868 -0.105 0.000 1.072 240 T HN 0.200 nan 8.240 nan 0.000 0.538 241 F N -0.398 119.269 119.950 -0.472 0.000 2.631 241 F HA 0.607 5.132 4.527 -0.004 0.000 0.328 241 F C 0.395 175.655 175.800 -0.900 0.000 1.067 241 F CA -1.011 56.590 58.000 -0.664 0.000 0.969 241 F CB 2.346 40.921 39.000 -0.709 0.000 1.332 241 F HN 0.570 nan 8.300 nan 0.000 0.490 242 Q N 0.987 120.685 119.800 -0.170 0.000 2.421 242 Q HA 0.628 4.967 4.340 -0.003 0.000 0.280 242 Q C -1.456 174.765 176.000 0.368 0.000 1.085 242 Q CA -1.292 54.617 55.803 0.176 0.000 0.807 242 Q CB 3.813 32.686 28.738 0.225 0.000 1.405 242 Q HN 0.525 nan 8.270 nan 0.000 0.419 243 K N 1.357 122.042 120.400 0.474 0.000 2.568 243 K HA 0.509 4.828 4.320 -0.003 0.000 0.273 243 K C -1.947 174.775 176.600 0.203 0.000 0.951 243 K CA -0.612 55.813 56.287 0.230 0.000 0.854 243 K CB 1.970 34.609 32.500 0.232 0.000 1.424 243 K HN 0.752 nan 8.250 nan 0.000 0.427 244 W N 0.767 122.020 121.300 -0.080 0.000 3.029 244 W HA 0.824 5.481 4.660 -0.004 0.000 0.339 244 W C -1.865 174.557 176.519 -0.161 0.000 1.198 244 W CA -1.127 56.059 57.345 -0.266 0.000 1.148 244 W CB 1.340 30.323 29.460 -0.794 0.000 1.451 244 W HN 0.677 nan 8.180 nan 0.000 0.564 245 A N 1.259 124.300 122.820 0.368 0.000 2.393 245 A HA 0.892 5.211 4.320 -0.003 0.000 0.306 245 A C -1.384 176.573 177.584 0.621 0.000 1.050 245 A CA -0.521 51.762 52.037 0.411 0.000 0.724 245 A CB 1.390 20.543 19.000 0.255 0.000 1.248 245 A HN 1.313 nan 8.150 nan 0.000 0.424 246 A N 0.825 123.944 122.820 0.498 0.000 2.454 246 A HA 0.868 5.187 4.320 -0.003 0.000 0.302 246 A C -1.212 176.320 177.584 -0.088 0.000 1.079 246 A CA -0.627 51.517 52.037 0.178 0.000 0.731 246 A CB 1.730 20.747 19.000 0.029 0.000 1.299 246 A HN 2.099 nan 8.150 nan 0.000 0.413 247 V N 1.790 121.424 119.914 -0.468 0.000 2.888 247 V HA 0.597 4.715 4.120 -0.003 0.000 0.309 247 V C -1.119 174.672 176.094 -0.504 0.000 1.114 247 V CA -0.487 61.520 62.300 -0.487 0.000 0.940 247 V CB 2.202 33.611 31.823 -0.690 0.000 1.021 247 V HN 0.852 nan 8.190 nan 0.000 0.426 248 V N 6.672 126.383 119.914 -0.338 0.000 2.432 248 V HA 0.558 4.676 4.120 -0.003 0.000 0.275 248 V C -0.038 175.849 176.094 -0.345 0.000 1.043 248 V CA -0.003 62.111 62.300 -0.310 0.000 0.925 248 V CB 1.441 33.157 31.823 -0.178 0.000 0.985 248 V HN 0.903 nan 8.190 nan 0.000 0.466 249 V N 4.049 123.717 119.914 -0.411 0.000 2.735 249 V HA 0.740 4.859 4.120 -0.003 0.000 0.310 249 V C -2.859 173.130 176.094 -0.175 0.000 1.061 249 V CA -2.913 59.144 62.300 -0.404 0.000 0.913 249 V CB 2.049 33.393 31.823 -0.798 0.000 1.005 249 V HN 0.645 nan 8.190 nan 0.000 0.428 250 P HA 0.250 nan 4.420 nan 0.000 0.271 250 P C -0.065 177.251 177.300 0.027 0.000 1.216 250 P CA 0.269 63.386 63.100 0.028 0.000 0.776 250 P CB 0.526 32.269 31.700 0.072 0.000 0.881 251 S N 2.174 117.896 115.700 0.037 0.000 2.563 251 S HA 0.283 4.752 4.470 -0.003 0.000 0.294 251 S C 1.610 176.253 174.600 0.072 0.000 1.279 251 S CA 1.086 59.317 58.200 0.052 0.000 1.069 251 S CB -0.657 62.575 63.200 0.053 0.000 0.828 251 S HN 0.925 nan 8.310 nan 0.000 0.497 252 G N 2.918 111.771 108.800 0.088 0.000 2.217 252 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.246 252 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.246 252 G C 0.308 175.276 174.900 0.113 0.000 0.990 252 G CA 0.207 45.362 45.100 0.092 0.000 0.627 252 G HN 0.684 nan 8.290 nan 0.000 0.522 253 E N 0.161 120.439 120.200 0.130 0.000 2.465 253 E HA 0.236 4.585 4.350 -0.003 0.000 0.195 253 E C 1.605 178.371 176.600 0.276 0.000 1.028 253 E CA 0.108 56.618 56.400 0.185 0.000 0.899 253 E CB 0.146 29.972 29.700 0.210 0.000 1.032 253 E HN 0.556 nan 8.360 nan 0.000 0.468 254 E N 1.158 121.494 120.200 0.228 0.000 2.160 254 E HA -0.206 4.143 4.350 -0.003 0.000 0.195 254 E C 1.545 178.364 176.600 0.365 0.000 0.991 254 E CA 1.076 57.641 56.400 0.274 0.000 0.810 254 E CB -0.001 29.880 29.700 0.302 0.000 0.742 254 E HN 0.265 nan 8.360 nan 0.000 0.466 255 Q N -0.107 119.859 119.800 0.277 0.000 2.436 255 Q HA -0.008 4.331 4.340 -0.003 0.000 0.209 255 Q C 1.584 177.707 176.000 0.205 0.000 0.965 255 Q CA 0.458 56.397 55.803 0.226 0.000 0.910 255 Q CB 0.068 28.895 28.738 0.148 0.000 0.980 255 Q HN 0.203 nan 8.270 nan 0.000 0.491 256 R N -0.640 119.986 120.500 0.211 0.000 2.276 256 R HA 0.001 4.339 4.340 -0.003 0.000 0.203 256 R C -0.233 176.054 176.300 -0.020 0.000 1.017 256 R CA 0.432 56.563 56.100 0.052 0.000 1.010 256 R CB 0.292 30.557 30.300 -0.058 0.000 0.900 256 R HN 0.137 nan 8.270 nan 0.000 0.469 257 Y N 0.248 120.664 120.300 0.194 0.000 2.360 257 Y HA 0.236 4.784 4.550 -0.003 0.000 0.337 257 Y C 0.434 176.611 175.900 0.461 0.000 1.039 257 Y CA -0.746 57.539 58.100 0.309 0.000 1.109 257 Y CB 1.925 40.487 38.460 0.172 0.000 1.201 257 Y HN -0.129 nan 8.280 nan 0.000 0.458 258 T N -0.634 114.289 114.554 0.614 0.000 2.893 258 T HA 0.476 4.825 4.350 -0.003 0.000 0.293 258 T C -0.972 173.755 174.700 0.046 0.000 1.027 258 T CA -0.850 61.431 62.100 0.301 0.000 0.988 258 T CB 1.112 70.057 68.868 0.129 0.000 1.043 258 T HN 0.769 nan 8.240 nan 0.000 0.461 259 c N 4.035 122.314 118.600 -0.535 0.000 2.341 259 c HA 0.639 5.208 4.570 -0.003 0.000 0.338 259 c C -0.431 173.287 174.090 -0.620 0.000 1.257 259 c CA -0.315 55.489 56.329 -0.875 0.000 1.883 259 c CB -0.581 41.173 42.510 -1.260 0.000 2.334 259 c HN 1.007 nan 8.230 nan 0.000 0.524 260 H N 3.944 122.843 119.070 -0.286 0.000 2.529 260 H HA 0.574 5.128 4.556 -0.003 0.000 0.348 260 H C -0.956 174.284 175.328 -0.147 0.000 1.079 260 H CA -0.368 55.588 56.048 -0.153 0.000 1.198 260 H CB 1.921 31.628 29.762 -0.092 0.000 1.521 260 H HN 0.522 nan 8.280 nan 0.000 0.514 261 V N 3.708 123.603 119.914 -0.031 0.000 2.531 261 V HA 0.249 4.367 4.120 -0.003 0.000 0.301 261 V C -0.381 175.700 176.094 -0.022 0.000 1.034 261 V CA -0.806 61.461 62.300 -0.055 0.000 0.865 261 V CB 2.087 33.861 31.823 -0.080 0.000 0.995 261 V HN 0.724 nan 8.190 nan 0.000 0.424 262 Q N 3.868 123.651 119.800 -0.029 0.000 2.340 262 Q HA 0.629 4.967 4.340 -0.003 0.000 0.268 262 Q C -1.208 174.796 176.000 0.006 0.000 1.031 262 Q CA -0.625 55.171 55.803 -0.012 0.000 0.804 262 Q CB 2.805 31.528 28.738 -0.026 0.000 1.286 262 Q HN 0.840 nan 8.270 nan 0.000 0.448 263 H N 1.068 120.085 119.070 -0.088 0.000 3.094 263 H HA 0.036 4.590 4.556 -0.003 0.000 0.346 263 H C -0.244 175.062 175.328 -0.036 0.000 1.238 263 H CA -0.205 55.787 56.048 -0.093 0.000 1.209 263 H CB 2.085 31.765 29.762 -0.137 0.000 1.911 263 H HN 0.908 nan 8.280 nan 0.000 0.540 264 E N 2.181 122.055 120.200 -0.543 0.000 2.209 264 E HA -0.094 4.255 4.350 -0.003 0.000 0.196 264 E C 1.329 177.947 176.600 0.030 0.000 0.993 264 E CA 1.416 57.679 56.400 -0.230 0.000 0.819 264 E CB -0.196 29.331 29.700 -0.289 0.000 0.745 264 E HN 0.738 nan 8.360 nan 0.000 0.477 265 G N 0.455 109.444 108.800 0.315 0.000 2.712 265 G HA2 0.057 4.015 3.960 -0.003 0.000 0.212 265 G HA3 0.057 4.015 3.960 -0.003 0.000 0.212 265 G C 0.565 175.582 174.900 0.196 0.000 1.142 265 G CA -0.309 44.972 45.100 0.302 0.000 0.789 265 G HN 0.066 nan 8.290 nan 0.000 0.535 266 L N 0.854 122.184 121.223 0.177 0.000 2.331 266 L HA 0.231 4.570 4.340 -0.003 0.000 0.278 266 L C -1.091 175.819 176.870 0.067 0.000 1.106 266 L CA -1.581 53.319 54.840 0.101 0.000 0.824 266 L CB 1.751 43.859 42.059 0.081 0.000 1.142 266 L HN -0.049 nan 8.230 nan 0.000 0.443 267 P HA -0.044 nan 4.420 nan 0.000 0.220 267 P C -0.710 176.607 177.300 0.029 0.000 1.148 267 P CA 1.230 64.353 63.100 0.038 0.000 0.803 267 P CB 0.306 32.026 31.700 0.034 0.000 0.782 268 K N -1.497 118.920 120.400 0.029 0.000 2.542 268 K HA 0.378 4.696 4.320 -0.003 0.000 0.259 268 K C -2.958 173.656 176.600 0.023 0.000 0.932 268 K CA -2.237 54.063 56.287 0.022 0.000 0.820 268 K CB 1.671 34.182 32.500 0.018 0.000 1.345 268 K HN -0.297 nan 8.250 nan 0.000 0.432 269 P HA 0.026 nan 4.420 nan 0.000 0.266 269 P C -0.899 176.409 177.300 0.014 0.000 1.195 269 P CA 0.046 63.158 63.100 0.021 0.000 0.768 269 P CB 0.447 32.164 31.700 0.028 0.000 0.838 270 L N 2.125 123.346 121.223 -0.004 0.000 2.322 270 L HA 0.488 4.827 4.340 -0.003 0.000 0.279 270 L C 0.449 177.263 176.870 -0.094 0.000 1.036 270 L CA -0.359 54.460 54.840 -0.034 0.000 0.807 270 L CB 1.475 43.512 42.059 -0.036 0.000 1.226 270 L HN 0.255 nan 8.230 nan 0.000 0.433 271 T N 3.461 117.936 114.554 -0.131 0.000 2.792 271 T HA 0.711 5.059 4.350 -0.003 0.000 0.280 271 T C -0.524 174.058 174.700 -0.196 0.000 0.990 271 T CA -0.423 61.502 62.100 -0.292 0.000 0.960 271 T CB 1.477 70.201 68.868 -0.241 0.000 0.939 271 T HN 0.137 nan 8.240 nan 0.000 0.439 272 L N 3.234 124.315 121.223 -0.236 0.000 2.333 272 L HA 0.781 5.119 4.340 -0.003 0.000 0.263 272 L C 0.080 176.928 176.870 -0.037 0.000 1.014 272 L CA -0.897 53.881 54.840 -0.103 0.000 0.820 272 L CB 1.947 43.959 42.059 -0.078 0.000 1.352 272 L HN 0.652 nan 8.230 nan 0.000 0.421 273 R N -0.010 120.540 120.500 0.082 0.000 2.799 273 R HA 0.441 4.780 4.340 -0.003 0.000 0.270 273 R C -0.930 175.549 176.300 0.298 0.000 1.010 273 R CA -0.872 55.364 56.100 0.228 0.000 0.916 273 R CB 1.421 31.831 30.300 0.184 0.000 1.228 273 R HN 0.706 nan 8.270 nan 0.000 0.469 274 W N 0.000 121.429 121.300 0.216 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.443 57.345 0.164 0.000 1.226 274 W CB 0.000 29.559 29.460 0.166 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535