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 1j0x_1_R DATA FIRST_RESID 1 DATA SEQUENCE VKVGVNGFGR IGRLVTRAAF NSGKVDVVAI NDPFIDLHYM VYMFQYDSTH DATA SEQUENCE GKFHGTVKAE NGKLVINGKA ITIFQERDPA NIKWGDAGAE YVVESTGVFT DATA SEQUENCE TMEKAGAHLK GGAKRVIISA PSADAPMFVM GVNHEKYDNS LKIVSNASXT DATA SEQUENCE TNCLAPLAKV IHDHFGIVEG LMTTVHAITA TQKTVDGPSG KLWRDGRGAA DATA SEQUENCE QNIIPASTGA AKAVGKVIPE LNGKLTGMAF RVPTPNVSVV DLTCRLEKAA DATA SEQUENCE KYDDIKKVVK QASEGPLKGI LGYTEDQVVS CDFNSDTHSS TFDAGAGIAL DATA SEQUENCE NDHFVKLISW YDNEFGYSNR VVDLMVHMAS KE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.978 176.094 -0.194 0.000 1.182 1 V CA 0.000 62.173 62.300 -0.211 0.000 1.235 1 V CB 0.000 31.624 31.823 -0.332 0.000 1.184 2 K N 3.557 123.841 120.400 -0.194 0.000 2.378 2 K HA 0.582 4.904 4.320 0.002 0.000 0.288 2 K C -0.576 175.944 176.600 -0.133 0.000 1.057 2 K CA 0.294 56.500 56.287 -0.134 0.000 0.971 2 K CB 0.945 33.389 32.500 -0.093 0.000 0.975 2 K HN 0.577 nan 8.250 nan 0.000 0.475 3 V N 1.972 121.832 119.914 -0.090 0.000 2.715 3 V HA 0.725 4.846 4.120 0.002 0.000 0.310 3 V C 0.517 176.588 176.094 -0.037 0.000 1.054 3 V CA -0.966 61.294 62.300 -0.067 0.000 0.928 3 V CB 2.144 33.934 31.823 -0.055 0.000 1.007 3 V HN 0.804 nan 8.190 nan 0.000 0.437 4 G N 1.194 109.922 108.800 -0.120 0.000 2.482 4 G HA2 0.639 4.600 3.960 0.002 0.000 0.317 4 G HA3 0.639 4.600 3.960 0.002 0.000 0.317 4 G C -1.556 173.180 174.900 -0.273 0.000 1.241 4 G CA -0.648 44.378 45.100 -0.124 0.000 0.967 4 G HN 0.783 nan 8.290 nan 0.000 0.482 5 V N 1.373 121.285 119.914 -0.004 0.000 2.577 5 V HA 0.656 4.777 4.120 0.002 0.000 0.303 5 V C -1.237 175.031 176.094 0.289 0.000 1.042 5 V CA -1.137 61.192 62.300 0.048 0.000 0.872 5 V CB 1.790 33.704 31.823 0.152 0.000 0.998 5 V HN 0.705 nan 8.190 nan 0.000 0.423 6 N N 4.834 123.661 118.700 0.213 0.000 2.437 6 N HA 0.751 5.492 4.740 0.002 0.000 0.259 6 N C -0.250 175.466 175.510 0.343 0.000 0.983 6 N CA 1.089 54.392 53.050 0.423 0.000 0.937 6 N CB 1.387 40.175 38.487 0.501 0.000 1.122 6 N HN 1.526 nan 8.380 nan 0.000 0.499 7 G N 2.608 111.626 108.800 0.364 0.000 3.355 7 G HA2 -0.155 3.806 3.960 0.002 0.000 0.686 7 G HA3 -0.155 3.806 3.960 0.002 0.000 0.686 7 G C -0.901 174.213 174.900 0.358 0.000 1.097 7 G CA -0.796 44.490 45.100 0.311 0.000 0.881 7 G HN 0.470 nan 8.290 nan 0.000 0.550 8 F N 3.736 123.762 119.950 0.126 0.000 2.975 8 F HA 0.536 5.064 4.527 0.000 0.000 0.311 8 F C 1.231 177.071 175.800 0.068 0.000 1.239 8 F CA -0.118 57.940 58.000 0.097 0.000 1.282 8 F CB 0.115 39.166 39.000 0.084 0.000 1.071 8 F HN 0.739 nan 8.300 nan 0.000 0.516 9 G N 0.475 109.297 108.800 0.037 0.000 2.509 9 G HA2 0.143 4.104 3.960 0.002 0.000 0.269 9 G HA3 0.143 4.104 3.960 0.002 0.000 0.269 9 G C 1.072 175.921 174.900 -0.086 0.000 1.416 9 G CA -0.380 44.704 45.100 -0.026 0.000 1.052 9 G HN 0.085 nan 8.290 nan 0.000 0.542 10 R N -0.859 119.619 120.500 -0.036 0.000 2.096 10 R HA -0.104 4.237 4.340 0.002 0.000 0.240 10 R C 2.388 178.686 176.300 -0.004 0.000 1.139 10 R CA 0.989 57.081 56.100 -0.014 0.000 0.952 10 R CB -0.803 29.519 30.300 0.036 0.000 0.854 10 R HN 0.428 nan 8.270 nan 0.000 0.436 11 I N -0.500 120.088 120.570 0.029 0.000 2.277 11 I HA -0.058 4.113 4.170 0.002 0.000 0.243 11 I C 2.459 178.594 176.117 0.029 0.000 1.094 11 I CA 1.348 62.686 61.300 0.063 0.000 1.393 11 I CB -1.890 36.186 38.000 0.126 0.000 1.078 11 I HN 0.184 nan 8.210 nan 0.000 0.417 12 G N 1.363 110.182 108.800 0.032 0.000 2.476 12 G HA2 -0.267 3.694 3.960 0.002 0.000 0.218 12 G HA3 -0.267 3.694 3.960 0.002 0.000 0.218 12 G C 1.888 176.769 174.900 -0.032 0.000 1.164 12 G CA 0.578 45.719 45.100 0.068 0.000 0.768 12 G HN 0.328 nan 8.290 nan 0.000 0.560 13 R N -0.296 120.029 120.500 -0.293 0.000 2.075 13 R HA 0.131 4.473 4.340 0.002 0.000 0.232 13 R C 2.659 178.915 176.300 -0.074 0.000 1.126 13 R CA 0.801 56.658 56.100 -0.405 0.000 0.963 13 R CB -0.460 29.482 30.300 -0.598 0.000 0.858 13 R HN 0.344 nan 8.270 nan 0.000 0.435 14 L N 0.313 121.488 121.223 -0.079 0.000 2.156 14 L HA -0.099 4.242 4.340 0.002 0.000 0.208 14 L C 2.375 179.190 176.870 -0.093 0.000 1.095 14 L CA 0.607 55.392 54.840 -0.090 0.000 0.770 14 L CB -0.289 41.713 42.059 -0.094 0.000 0.914 14 L HN 0.000 nan 8.230 nan 0.000 0.439 15 V N -0.395 119.497 119.914 -0.035 0.000 2.307 15 V HA -0.270 3.852 4.120 0.002 0.000 0.245 15 V C 2.562 178.682 176.094 0.043 0.000 1.045 15 V CA 2.336 64.616 62.300 -0.032 0.000 1.024 15 V CB -0.608 31.211 31.823 -0.005 0.000 0.651 15 V HN 0.461 nan 8.190 nan 0.000 0.449 16 T N -0.438 114.201 114.554 0.141 0.000 2.746 16 T HA -0.242 4.109 4.350 0.002 0.000 0.267 16 T C 2.034 176.976 174.700 0.404 0.000 1.039 16 T CA 1.855 64.121 62.100 0.277 0.000 1.142 16 T CB -0.258 68.816 68.868 0.343 0.000 0.866 16 T HN 0.398 nan 8.240 nan 0.000 0.444 17 R N 0.898 121.613 120.500 0.358 0.000 2.073 17 R HA -0.041 4.301 4.340 0.002 0.000 0.234 17 R C 2.623 179.059 176.300 0.227 0.000 1.134 17 R CA 1.450 57.750 56.100 0.334 0.000 0.952 17 R CB -0.482 29.869 30.300 0.086 0.000 0.850 17 R HN 0.362 nan 8.270 nan 0.000 0.433 18 A N 0.797 123.619 122.820 0.004 0.000 1.908 18 A HA -0.137 4.185 4.320 0.002 0.000 0.218 18 A C 2.376 179.969 177.584 0.015 0.000 1.181 18 A CA 1.783 53.762 52.037 -0.097 0.000 0.627 18 A CB -0.863 17.992 19.000 -0.242 0.000 0.818 18 A HN 0.568 nan 8.150 nan 0.000 0.445 19 A N -1.019 121.828 122.820 0.045 0.000 1.865 19 A HA -0.070 4.251 4.320 0.002 0.000 0.217 19 A C 1.988 179.568 177.584 -0.006 0.000 1.191 19 A CA 1.668 53.696 52.037 -0.015 0.000 0.623 19 A CB -0.861 18.103 19.000 -0.060 0.000 0.826 19 A HN 0.477 nan 8.150 nan 0.000 0.444 20 F N 0.518 120.529 119.950 0.101 0.000 2.171 20 F HA -0.161 4.368 4.527 0.003 0.000 0.300 20 F C 2.348 178.240 175.800 0.154 0.000 1.090 20 F CA 1.638 59.730 58.000 0.154 0.000 1.293 20 F CB -0.505 38.657 39.000 0.270 0.000 1.013 20 F HN 0.320 nan 8.300 nan 0.000 0.486 21 N N -0.501 118.389 118.700 0.316 0.000 2.104 21 N HA -0.133 4.608 4.740 0.002 0.000 0.190 21 N C 0.281 175.858 175.510 0.111 0.000 1.024 21 N CA 1.310 54.481 53.050 0.201 0.000 0.853 21 N CB -0.133 38.449 38.487 0.157 0.000 1.008 21 N HN 0.185 nan 8.380 nan 0.000 0.424 22 S N -0.749 114.988 115.700 0.062 0.000 2.596 22 S HA 0.428 4.899 4.470 0.002 0.000 0.318 22 S C 0.310 174.902 174.600 -0.013 0.000 1.097 22 S CA -1.025 57.187 58.200 0.020 0.000 1.080 22 S CB 1.707 64.906 63.200 -0.001 0.000 0.991 22 S HN 0.184 nan 8.310 nan 0.000 0.471 23 G N 2.700 111.489 108.800 -0.018 0.000 3.157 23 G HA2 0.030 3.991 3.960 0.002 0.000 0.232 23 G HA3 0.030 3.991 3.960 0.002 0.000 0.232 23 G C 0.691 175.553 174.900 -0.063 0.000 0.989 23 G CA -0.229 44.839 45.100 -0.054 0.000 1.826 23 G HN 0.805 nan 8.290 nan 0.000 0.580 24 K N -0.852 119.509 120.400 -0.066 0.000 2.076 24 K HA 0.115 4.436 4.320 0.002 0.000 0.204 24 K C 1.038 177.590 176.600 -0.080 0.000 1.051 24 K CA 0.975 57.224 56.287 -0.063 0.000 0.949 24 K CB 0.198 32.663 32.500 -0.059 0.000 0.726 24 K HN 0.440 nan 8.250 nan 0.000 0.443 25 V N -1.585 118.266 119.914 -0.106 0.000 3.078 25 V HA 0.428 4.549 4.120 0.002 0.000 0.311 25 V C -1.848 174.133 176.094 -0.188 0.000 1.138 25 V CA -1.238 60.988 62.300 -0.123 0.000 1.007 25 V CB 2.413 34.180 31.823 -0.093 0.000 1.045 25 V HN -0.082 nan 8.190 nan 0.000 0.432 26 D N 1.874 122.160 120.400 -0.191 0.000 2.440 26 D HA 0.442 5.083 4.640 0.002 0.000 0.239 26 D C -0.377 175.797 176.300 -0.209 0.000 1.084 26 D CA -0.121 53.725 54.000 -0.256 0.000 0.843 26 D CB 2.064 42.749 40.800 -0.190 0.000 1.097 26 D HN 0.514 nan 8.370 nan 0.000 0.531 27 V N 2.658 122.409 119.914 -0.272 0.000 2.479 27 V HA 0.014 4.136 4.120 0.002 0.000 0.281 27 V C 1.522 177.598 176.094 -0.029 0.000 1.031 27 V CA 0.021 62.265 62.300 -0.093 0.000 1.038 27 V CB 1.121 32.954 31.823 0.017 0.000 0.981 27 V HN 0.512 nan 8.190 nan 0.000 0.478 28 V N 1.826 121.753 119.914 0.022 0.000 3.432 28 V HA 0.833 4.955 4.120 0.002 0.000 0.298 28 V C 0.369 176.518 176.094 0.092 0.000 1.464 28 V CA 0.471 62.797 62.300 0.043 0.000 1.046 28 V CB 0.190 32.032 31.823 0.031 0.000 0.887 28 V HN 0.944 nan 8.190 nan 0.000 0.441 29 A N 0.335 123.252 122.820 0.161 0.000 2.577 29 A HA 0.870 5.191 4.320 0.002 0.000 0.297 29 A C -1.382 176.406 177.584 0.340 0.000 1.060 29 A CA -0.449 51.740 52.037 0.253 0.000 0.697 29 A CB 1.614 20.934 19.000 0.535 0.000 1.281 29 A HN 0.322 nan 8.150 nan 0.000 0.402 30 I N 1.147 121.850 120.570 0.222 0.000 2.722 30 I HA 0.443 4.615 4.170 0.002 0.000 0.295 30 I C -0.739 175.495 176.117 0.196 0.000 1.161 30 I CA -0.679 60.749 61.300 0.212 0.000 1.032 30 I CB 2.763 40.698 38.000 -0.108 0.000 1.244 30 I HN 0.725 nan 8.210 nan 0.000 0.421 31 N N 3.288 122.174 118.700 0.309 0.000 2.295 31 N HA 0.505 5.246 4.740 0.002 0.000 0.293 31 N C -1.928 173.734 175.510 0.253 0.000 1.040 31 N CA -0.335 52.855 53.050 0.234 0.000 0.840 31 N CB 1.881 40.477 38.487 0.180 0.000 1.468 31 N HN 0.548 nan 8.380 nan 0.000 0.478 32 D N 3.495 124.018 120.400 0.206 0.000 2.251 32 D HA 0.155 4.796 4.640 0.002 0.000 0.210 32 D C -2.308 174.146 176.300 0.256 0.000 1.304 32 D CA -0.907 53.254 54.000 0.270 0.000 0.912 32 D CB 1.977 42.948 40.800 0.285 0.000 1.553 32 D HN 0.366 nan 8.370 nan 0.000 0.526 33 P HA -0.043 nan 4.420 nan 0.000 0.225 33 P C 1.088 178.431 177.300 0.073 0.000 1.148 33 P CA 0.516 63.705 63.100 0.149 0.000 0.779 33 P CB 0.058 31.823 31.700 0.108 0.000 0.780 34 F N -0.419 119.618 119.950 0.146 0.000 2.749 34 F HA 0.299 4.825 4.527 -0.002 0.000 0.300 34 F C 1.358 177.292 175.800 0.223 0.000 1.103 34 F CA 0.149 58.249 58.000 0.166 0.000 1.342 34 F CB 0.078 39.175 39.000 0.161 0.000 1.098 34 F HN -0.246 nan 8.300 nan 0.000 0.586 35 I N 1.767 122.552 120.570 0.358 0.000 2.493 35 I HA 0.156 4.327 4.170 0.002 0.000 0.279 35 I C -0.700 175.553 176.117 0.226 0.000 1.045 35 I CA -0.964 60.538 61.300 0.335 0.000 1.106 35 I CB 0.799 38.941 38.000 0.237 0.000 1.216 35 I HN -0.023 nan 8.210 nan 0.000 0.459 36 D N 5.378 125.931 120.400 0.255 0.000 2.360 36 D HA -0.008 4.634 4.640 0.002 0.000 0.242 36 D C 1.263 177.627 176.300 0.107 0.000 1.184 36 D CA -0.585 53.503 54.000 0.147 0.000 0.930 36 D CB 1.812 42.700 40.800 0.148 0.000 1.161 36 D HN 0.326 nan 8.370 nan 0.000 0.447 37 L N 1.082 122.293 121.223 -0.019 0.000 1.991 37 L HA -0.310 4.031 4.340 0.002 0.000 0.221 37 L C 2.307 179.119 176.870 -0.097 0.000 1.079 37 L CA 2.001 56.756 54.840 -0.142 0.000 0.778 37 L CB -1.083 40.808 42.059 -0.279 0.000 0.893 37 L HN 0.487 nan 8.230 nan 0.000 0.437 38 H N -2.132 116.999 119.070 0.101 0.000 2.421 38 H HA -0.179 4.378 4.556 0.002 0.000 0.298 38 H C 2.101 177.592 175.328 0.272 0.000 1.087 38 H CA 1.856 57.989 56.048 0.143 0.000 1.330 38 H CB -0.353 29.469 29.762 0.101 0.000 1.388 38 H HN 0.469 nan 8.280 nan 0.000 0.526 39 Y N 1.240 121.675 120.300 0.226 0.000 2.263 39 Y HA -0.119 4.433 4.550 0.003 0.000 0.292 39 Y C 2.498 178.592 175.900 0.324 0.000 1.130 39 Y CA 0.697 58.955 58.100 0.263 0.000 1.179 39 Y CB -0.375 38.214 38.460 0.216 0.000 0.998 39 Y HN 0.051 nan 8.280 nan 0.000 0.532 40 M N -1.477 118.284 119.600 0.268 0.000 2.108 40 M HA -0.235 4.246 4.480 0.002 0.000 0.261 40 M C 2.062 178.536 176.300 0.291 0.000 1.066 40 M CA 1.664 57.091 55.300 0.211 0.000 1.107 40 M CB -0.661 31.866 32.600 -0.121 0.000 1.356 40 M HN 0.028 nan 8.290 nan 0.000 0.406 41 V N -0.339 119.708 119.914 0.221 0.000 2.252 41 V HA -0.316 3.805 4.120 0.002 0.000 0.249 41 V C 2.172 178.454 176.094 0.313 0.000 1.056 41 V CA 2.262 64.696 62.300 0.223 0.000 1.022 41 V CB -0.996 30.951 31.823 0.206 0.000 0.641 41 V HN 0.431 nan 8.190 nan 0.000 0.445 42 Y N 0.280 120.748 120.300 0.280 0.000 2.114 42 Y HA -0.268 4.283 4.550 0.003 0.000 0.284 42 Y C 2.514 178.591 175.900 0.295 0.000 1.143 42 Y CA 2.070 60.373 58.100 0.338 0.000 1.135 42 Y CB -0.328 38.386 38.460 0.423 0.000 0.980 42 Y HN 0.145 nan 8.280 nan 0.000 0.499 43 M N -1.454 118.238 119.600 0.152 0.000 2.159 43 M HA -0.177 4.304 4.480 0.002 0.000 0.263 43 M C 2.049 178.325 176.300 -0.040 0.000 1.063 43 M CA 1.883 57.156 55.300 -0.045 0.000 1.110 43 M CB -0.528 32.041 32.600 -0.051 0.000 1.374 43 M HN 0.409 nan 8.290 nan 0.000 0.411 44 F N 0.833 120.760 119.950 -0.038 0.000 2.234 44 F HA -0.152 4.375 4.527 0.001 0.000 0.296 44 F C 2.560 178.269 175.800 -0.152 0.000 1.089 44 F CA 1.505 59.435 58.000 -0.116 0.000 1.343 44 F CB -0.199 38.793 39.000 -0.013 0.000 1.040 44 F HN 0.120 nan 8.300 nan 0.000 0.498 45 Q N -0.651 119.103 119.800 -0.077 0.000 2.049 45 Q HA -0.145 4.196 4.340 0.002 0.000 0.198 45 Q C -0.388 175.374 176.000 -0.398 0.000 0.971 45 Q CA 1.173 56.838 55.803 -0.229 0.000 0.833 45 Q CB -0.205 28.371 28.738 -0.269 0.000 0.896 45 Q HN 0.382 nan 8.270 nan 0.000 0.434 46 Y N 0.962 121.143 120.300 -0.198 0.000 2.328 46 Y HA 0.347 4.901 4.550 0.006 0.000 0.337 46 Y C -0.754 175.016 175.900 -0.216 0.000 1.008 46 Y CA -1.017 56.955 58.100 -0.212 0.000 1.129 46 Y CB 1.367 39.640 38.460 -0.311 0.000 1.185 46 Y HN 0.008 nan 8.280 nan 0.000 0.476 47 D N 1.491 121.897 120.400 0.010 0.000 2.686 47 D HA 0.188 4.829 4.640 0.002 0.000 0.249 47 D C 0.113 176.404 176.300 -0.014 0.000 1.260 47 D CA -0.074 53.913 54.000 -0.021 0.000 0.910 47 D CB 1.861 42.650 40.800 -0.019 0.000 1.323 47 D HN 0.552 nan 8.370 nan 0.000 0.561 48 S N 1.579 117.263 115.700 -0.026 0.000 2.359 48 S HA -0.182 4.289 4.470 0.002 0.000 0.224 48 S C 1.881 176.420 174.600 -0.101 0.000 1.035 48 S CA 1.991 60.166 58.200 -0.043 0.000 1.018 48 S CB -0.011 63.169 63.200 -0.034 0.000 0.876 48 S HN 0.756 nan 8.310 nan 0.000 0.448 49 T N 0.268 114.720 114.554 -0.171 0.000 3.009 49 T HA 0.007 4.358 4.350 0.002 0.000 0.258 49 T C 1.262 175.662 174.700 -0.501 0.000 1.063 49 T CA 0.514 62.408 62.100 -0.343 0.000 1.139 49 T CB -0.220 68.385 68.868 -0.438 0.000 0.890 49 T HN 0.463 nan 8.240 nan 0.000 0.471 50 H N 0.670 119.674 119.070 -0.110 0.000 2.586 50 H HA 0.438 4.995 4.556 0.002 0.000 0.273 50 H C 1.481 176.707 175.328 -0.170 0.000 0.997 50 H CA 0.443 56.385 56.048 -0.177 0.000 1.177 50 H CB 0.150 29.821 29.762 -0.152 0.000 1.471 50 H HN 0.661 nan 8.280 nan 0.000 0.538 51 G N 1.542 110.309 108.800 -0.056 0.000 2.781 51 G HA2 -0.242 3.719 3.960 0.002 0.000 0.683 51 G HA3 -0.242 3.719 3.960 0.002 0.000 0.683 51 G C -0.395 174.476 174.900 -0.049 0.000 1.390 51 G CA -0.582 44.485 45.100 -0.055 0.000 0.850 51 G HN 0.289 nan 8.290 nan 0.000 0.557 52 K N -0.448 119.946 120.400 -0.011 0.000 2.436 52 K HA 0.304 4.625 4.320 0.002 0.000 0.275 52 K C 0.449 177.015 176.600 -0.057 0.000 0.999 52 K CA -0.496 55.778 56.287 -0.021 0.000 0.980 52 K CB 0.186 32.705 32.500 0.032 0.000 0.919 52 K HN 0.563 nan 8.250 nan 0.000 0.484 53 F N 4.648 124.458 119.950 -0.233 0.000 2.578 53 F HA -0.029 4.499 4.527 0.001 0.000 0.381 53 F C -0.075 175.725 175.800 0.000 0.000 1.069 53 F CA 0.290 58.156 58.000 -0.224 0.000 1.231 53 F CB 0.119 38.912 39.000 -0.344 0.000 1.086 53 F HN 0.507 nan 8.300 nan 0.000 0.564 54 H N 5.470 124.090 119.070 -0.751 0.000 2.934 54 H HA 0.516 5.073 4.556 0.002 0.000 0.273 54 H C 0.700 175.487 175.328 -0.901 0.000 1.121 54 H CA -0.010 55.685 56.048 -0.589 0.000 1.451 54 H CB 0.050 29.606 29.762 -0.342 0.000 1.469 54 H HN 0.954 nan 8.280 nan 0.000 0.476 55 G N 1.997 110.545 108.800 -0.419 0.000 2.302 55 G HA2 -0.024 3.937 3.960 0.002 0.000 0.264 55 G HA3 -0.024 3.937 3.960 0.002 0.000 0.264 55 G C -0.769 174.162 174.900 0.052 0.000 1.335 55 G CA -0.425 44.538 45.100 -0.228 0.000 0.982 55 G HN 0.585 nan 8.290 nan 0.000 0.473 56 T N -2.372 112.312 114.554 0.217 0.000 2.887 56 T HA 0.793 5.144 4.350 0.002 0.000 0.288 56 T C -0.851 173.982 174.700 0.221 0.000 1.021 56 T CA -0.595 61.622 62.100 0.194 0.000 1.000 56 T CB 2.067 70.996 68.868 0.103 0.000 1.034 56 T HN 1.552 nan 8.240 nan 0.000 0.467 57 V N 1.926 121.930 119.914 0.150 0.000 2.711 57 V HA 0.689 4.810 4.120 0.002 0.000 0.304 57 V C -0.599 175.527 176.094 0.053 0.000 1.097 57 V CA -0.880 61.458 62.300 0.065 0.000 0.906 57 V CB 1.811 33.710 31.823 0.128 0.000 1.015 57 V HN 1.026 nan 8.190 nan 0.000 0.427 58 K N 1.978 122.383 120.400 0.009 0.000 2.555 58 K HA 0.837 5.158 4.320 0.002 0.000 0.279 58 K C -1.014 175.578 176.600 -0.014 0.000 0.986 58 K CA -0.777 55.528 56.287 0.030 0.000 0.880 58 K CB 2.864 35.388 32.500 0.040 0.000 1.474 58 K HN 0.805 nan 8.250 nan 0.000 0.433 59 A N 1.666 124.488 122.820 0.004 0.000 2.280 59 A HA 0.308 4.629 4.320 0.002 0.000 0.320 59 A C -0.794 176.772 177.584 -0.031 0.000 1.366 59 A CA -0.181 51.805 52.037 -0.086 0.000 0.938 59 A CB 0.286 19.138 19.000 -0.247 0.000 1.157 59 A HN 0.669 nan 8.150 nan 0.000 0.536 60 E N 2.978 123.147 120.200 -0.052 0.000 2.199 60 E HA 0.246 4.597 4.350 0.002 0.000 0.265 60 E C -0.496 176.080 176.600 -0.040 0.000 0.882 60 E CA -0.757 55.629 56.400 -0.024 0.000 0.759 60 E CB 0.528 30.219 29.700 -0.015 0.000 1.148 60 E HN 0.678 nan 8.360 nan 0.000 0.412 61 N N 3.288 121.976 118.700 -0.020 0.000 2.702 61 N HA -0.268 4.473 4.740 0.002 0.000 0.255 61 N C 0.616 176.095 175.510 -0.053 0.000 0.983 61 N CA 1.454 54.489 53.050 -0.025 0.000 0.768 61 N CB -1.132 37.343 38.487 -0.021 0.000 0.918 61 N HN 0.958 nan 8.380 nan 0.000 0.540 62 G N -1.573 107.183 108.800 -0.073 0.000 2.179 62 G HA2 -0.336 3.625 3.960 0.002 0.000 0.260 62 G HA3 -0.336 3.625 3.960 0.002 0.000 0.260 62 G C 0.033 174.844 174.900 -0.148 0.000 0.977 62 G CA 0.881 45.916 45.100 -0.108 0.000 0.641 62 G HN 0.537 nan 8.290 nan 0.000 0.533 63 K N -0.738 119.579 120.400 -0.138 0.000 2.340 63 K HA 0.692 5.013 4.320 0.002 0.000 0.244 63 K C -0.833 175.672 176.600 -0.159 0.000 0.973 63 K CA -1.179 55.015 56.287 -0.156 0.000 0.828 63 K CB 2.251 34.677 32.500 -0.123 0.000 1.226 63 K HN 0.091 nan 8.250 nan 0.000 0.437 64 L N 2.583 123.696 121.223 -0.184 0.000 2.260 64 L HA 0.227 4.568 4.340 0.002 0.000 0.289 64 L C -1.160 175.614 176.870 -0.161 0.000 1.057 64 L CA -0.229 54.492 54.840 -0.198 0.000 0.811 64 L CB 1.044 42.937 42.059 -0.277 0.000 1.184 64 L HN 0.273 nan 8.230 nan 0.000 0.429 65 V N 7.464 127.302 119.914 -0.127 0.000 2.318 65 V HA 0.396 4.517 4.120 0.002 0.000 0.271 65 V C 0.266 176.280 176.094 -0.134 0.000 1.030 65 V CA -0.339 61.908 62.300 -0.088 0.000 0.844 65 V CB 0.837 32.637 31.823 -0.038 0.000 1.015 65 V HN 0.574 nan 8.190 nan 0.000 0.460 66 I N 4.821 125.261 120.570 -0.216 0.000 2.362 66 I HA 0.433 4.604 4.170 0.002 0.000 0.289 66 I C 0.465 176.486 176.117 -0.159 0.000 0.994 66 I CA -0.592 60.461 61.300 -0.412 0.000 1.158 66 I CB 1.446 38.710 38.000 -1.226 0.000 1.315 66 I HN 0.600 nan 8.210 nan 0.000 0.451 67 N N 5.028 123.746 118.700 0.030 0.000 2.708 67 N HA -0.228 4.514 4.740 0.002 0.000 0.249 67 N C 0.841 176.438 175.510 0.145 0.000 1.097 67 N CA 1.400 54.541 53.050 0.152 0.000 0.710 67 N CB -0.933 37.723 38.487 0.281 0.000 1.032 67 N HN 1.152 nan 8.380 nan 0.000 0.551 68 G N -1.911 106.944 108.800 0.092 0.000 2.358 68 G HA2 -0.364 3.597 3.960 0.002 0.000 0.224 68 G HA3 -0.364 3.597 3.960 0.002 0.000 0.224 68 G C 0.089 175.041 174.900 0.087 0.000 1.073 68 G CA 0.473 45.621 45.100 0.080 0.000 0.635 68 G HN 0.419 nan 8.290 nan 0.000 0.509 69 K N 2.245 122.738 120.400 0.156 0.000 2.378 69 K HA 0.656 4.977 4.320 0.002 0.000 0.288 69 K C 0.655 177.318 176.600 0.104 0.000 1.057 69 K CA 0.801 57.178 56.287 0.151 0.000 0.971 69 K CB 1.075 33.713 32.500 0.230 0.000 0.975 69 K HN 0.797 nan 8.250 nan 0.000 0.475 70 A N 4.366 127.211 122.820 0.043 0.000 2.440 70 A HA 0.412 4.733 4.320 0.002 0.000 0.251 70 A C -0.224 177.357 177.584 -0.005 0.000 1.089 70 A CA -0.301 51.736 52.037 -0.002 0.000 0.779 70 A CB -0.046 18.943 19.000 -0.018 0.000 1.022 70 A HN 0.738 nan 8.150 nan 0.000 0.492 71 I N 1.790 122.332 120.570 -0.048 0.000 2.436 71 I HA 0.222 4.393 4.170 0.002 0.000 0.289 71 I C 0.029 176.061 176.117 -0.141 0.000 1.010 71 I CA -0.426 60.838 61.300 -0.061 0.000 1.098 71 I CB 2.220 40.183 38.000 -0.060 0.000 1.266 71 I HN 0.564 nan 8.210 nan 0.000 0.434 72 T N 6.387 120.846 114.554 -0.159 0.000 2.870 72 T HA 0.328 4.680 4.350 0.002 0.000 0.300 72 T C 0.083 174.494 174.700 -0.481 0.000 0.989 72 T CA -0.052 61.848 62.100 -0.334 0.000 1.139 72 T CB 0.375 69.023 68.868 -0.366 0.000 0.920 72 T HN 0.167 nan 8.240 nan 0.000 0.537 73 I N 3.805 124.044 120.570 -0.553 0.000 2.377 73 I HA 0.474 4.645 4.170 0.002 0.000 0.293 73 I C -0.423 175.320 176.117 -0.623 0.000 0.987 73 I CA -0.915 60.102 61.300 -0.472 0.000 1.185 73 I CB 1.058 38.875 38.000 -0.304 0.000 1.341 73 I HN 0.504 nan 8.210 nan 0.000 0.455 74 F N 3.622 123.486 119.950 -0.144 0.000 2.538 74 F HA 0.432 4.960 4.527 0.001 0.000 0.325 74 F C 0.804 176.542 175.800 -0.102 0.000 1.066 74 F CA -0.653 57.248 58.000 -0.165 0.000 0.946 74 F CB 1.505 40.321 39.000 -0.307 0.000 1.199 74 F HN 0.353 nan 8.300 nan 0.000 0.473 75 Q N 0.732 120.601 119.800 0.116 0.000 2.129 75 Q HA 0.191 4.532 4.340 0.002 0.000 0.274 75 Q C -0.938 175.100 176.000 0.063 0.000 0.854 75 Q CA -0.019 55.829 55.803 0.075 0.000 1.123 75 Q CB 0.309 29.070 28.738 0.039 0.000 1.226 75 Q HN 0.345 nan 8.270 nan 0.000 0.454 76 E N 0.307 120.536 120.200 0.048 0.000 2.257 76 E HA 0.003 4.354 4.350 0.002 0.000 0.278 76 E C 0.570 177.206 176.600 0.060 0.000 1.049 76 E CA -0.065 56.339 56.400 0.007 0.000 0.876 76 E CB 1.255 30.899 29.700 -0.094 0.000 1.035 76 E HN 0.167 nan 8.360 nan 0.000 0.419 77 R N 2.596 123.135 120.500 0.065 0.000 2.148 77 R HA -0.084 4.257 4.340 0.002 0.000 0.223 77 R C 0.240 176.614 176.300 0.123 0.000 1.088 77 R CA 1.027 57.203 56.100 0.126 0.000 0.985 77 R CB 0.235 30.591 30.300 0.093 0.000 0.880 77 R HN 0.362 nan 8.270 nan 0.000 0.451 78 D N -0.683 119.730 120.400 0.022 0.000 2.303 78 D HA 0.160 4.801 4.640 0.002 0.000 0.236 78 D C -1.992 174.214 176.300 -0.156 0.000 1.068 78 D CA -2.414 51.548 54.000 -0.064 0.000 0.830 78 D CB 1.940 42.705 40.800 -0.058 0.000 1.109 78 D HN -0.119 nan 8.370 nan 0.000 0.496 79 P HA -0.191 nan 4.420 nan 0.000 0.216 79 P C 1.070 178.227 177.300 -0.238 0.000 1.154 79 P CA 1.740 64.635 63.100 -0.343 0.000 0.865 79 P CB 0.254 31.454 31.700 -0.832 0.000 0.789 80 A N -0.532 122.144 122.820 -0.239 0.000 1.908 80 A HA -0.278 4.043 4.320 0.002 0.000 0.218 80 A C 2.063 179.567 177.584 -0.134 0.000 1.181 80 A CA 2.193 54.137 52.037 -0.154 0.000 0.627 80 A CB -1.709 17.214 19.000 -0.128 0.000 0.818 80 A HN 0.267 nan 8.150 nan 0.000 0.445 81 N N -0.220 118.393 118.700 -0.145 0.000 2.166 81 N HA -0.023 4.718 4.740 0.002 0.000 0.186 81 N C 0.019 175.374 175.510 -0.259 0.000 1.019 81 N CA 0.420 53.378 53.050 -0.154 0.000 0.856 81 N CB -0.426 37.989 38.487 -0.119 0.000 0.993 81 N HN 0.475 nan 8.380 nan 0.000 0.426 82 I N 2.440 122.803 120.570 -0.345 0.000 3.045 82 I HA -0.146 4.026 4.170 0.002 0.000 0.306 82 I C 0.213 175.863 176.117 -0.779 0.000 1.232 82 I CA 0.818 61.689 61.300 -0.716 0.000 1.415 82 I CB 0.124 37.598 38.000 -0.876 0.000 1.364 82 I HN 0.036 nan 8.210 nan 0.000 0.538 83 K N 6.662 126.492 120.400 -0.951 0.000 2.502 83 K HA 0.067 4.388 4.320 0.002 0.000 0.244 83 K C 0.318 176.558 176.600 -0.600 0.000 1.249 83 K CA -0.079 55.847 56.287 -0.603 0.000 1.193 83 K CB 0.059 32.325 32.500 -0.389 0.000 1.674 83 K HN 0.611 nan 8.250 nan 0.000 0.302 84 W N 0.984 122.103 121.300 -0.301 0.000 2.332 84 W HA -0.200 4.461 4.660 0.001 0.000 0.321 84 W C 2.404 178.903 176.519 -0.033 0.000 1.219 84 W CA 1.215 58.480 57.345 -0.134 0.000 1.277 84 W CB -0.544 28.889 29.460 -0.046 0.000 1.161 84 W HN 0.580 nan 8.180 nan 0.000 0.476 85 G N 0.542 109.467 108.800 0.209 0.000 2.574 85 G HA2 -0.363 3.598 3.960 0.002 0.000 0.220 85 G HA3 -0.363 3.598 3.960 0.002 0.000 0.220 85 G C 1.118 176.081 174.900 0.105 0.000 1.173 85 G CA 1.815 46.993 45.100 0.130 0.000 0.772 85 G HN 0.164 nan 8.290 nan 0.000 0.585 86 D N 1.126 121.572 120.400 0.076 0.000 2.182 86 D HA -0.161 4.481 4.640 0.002 0.000 0.193 86 D C 2.854 179.237 176.300 0.138 0.000 0.999 86 D CA 1.726 55.778 54.000 0.087 0.000 0.850 86 D CB -0.959 39.888 40.800 0.078 0.000 0.994 86 D HN 0.306 nan 8.370 nan 0.000 0.450 87 A N -0.016 122.947 122.820 0.239 0.000 2.159 87 A HA 0.008 4.329 4.320 0.002 0.000 0.222 87 A C 1.705 179.392 177.584 0.173 0.000 1.163 87 A CA 2.211 54.405 52.037 0.262 0.000 0.664 87 A CB -0.709 18.581 19.000 0.482 0.000 0.803 87 A HN 0.558 nan 8.150 nan 0.000 0.470 88 G N -2.799 106.094 108.800 0.154 0.000 2.203 88 G HA2 0.221 4.182 3.960 0.002 0.000 0.231 88 G HA3 0.221 4.182 3.960 0.002 0.000 0.231 88 G C 0.047 175.002 174.900 0.091 0.000 1.058 88 G CA 0.169 45.326 45.100 0.095 0.000 0.781 88 G HN 1.711 nan 8.290 nan 0.000 0.496 89 A N -0.303 122.606 122.820 0.149 0.000 2.253 89 A HA 0.778 5.099 4.320 0.002 0.000 0.316 89 A C 0.949 178.545 177.584 0.021 0.000 1.327 89 A CA 0.397 52.494 52.037 0.101 0.000 0.917 89 A CB 0.532 19.662 19.000 0.216 0.000 1.162 89 A HN 0.460 nan 8.150 nan 0.000 0.535 90 E N 1.484 121.643 120.200 -0.069 0.000 2.008 90 E HA -0.065 4.286 4.350 0.002 0.000 0.191 90 E C -0.492 176.114 176.600 0.009 0.000 0.986 90 E CA 1.106 57.438 56.400 -0.114 0.000 0.807 90 E CB -0.104 29.385 29.700 -0.351 0.000 0.766 90 E HN 0.739 nan 8.360 nan 0.000 0.450 91 Y N 0.269 120.494 120.300 -0.124 0.000 2.334 91 Y HA 0.371 4.922 4.550 0.002 0.000 0.328 91 Y C -0.008 175.715 175.900 -0.294 0.000 1.130 91 Y CA -1.372 56.623 58.100 -0.175 0.000 1.163 91 Y CB 1.168 39.538 38.460 -0.150 0.000 1.207 91 Y HN -0.222 nan 8.280 nan 0.000 0.471 92 V N 3.892 123.664 119.914 -0.236 0.000 2.487 92 V HA 0.349 4.470 4.120 0.002 0.000 0.298 92 V C -0.582 175.264 176.094 -0.414 0.000 1.028 92 V CA -1.040 60.909 62.300 -0.585 0.000 0.860 92 V CB 1.956 33.119 31.823 -1.099 0.000 0.991 92 V HN 0.490 nan 8.190 nan 0.000 0.427 93 V N 4.121 123.834 119.914 -0.336 0.000 2.368 93 V HA 0.269 4.390 4.120 0.002 0.000 0.266 93 V C 0.289 176.295 176.094 -0.147 0.000 1.045 93 V CA -0.412 61.783 62.300 -0.175 0.000 0.899 93 V CB 1.290 33.063 31.823 -0.083 0.000 1.006 93 V HN 0.913 nan 8.190 nan 0.000 0.470 94 E N 4.328 124.481 120.200 -0.079 0.000 1.941 94 E HA 0.183 4.534 4.350 0.002 0.000 0.275 94 E C 0.738 177.419 176.600 0.135 0.000 1.113 94 E CA -0.037 56.405 56.400 0.069 0.000 0.878 94 E CB 0.529 30.343 29.700 0.189 0.000 1.070 94 E HN 0.675 nan 8.360 nan 0.000 0.399 95 S N 1.263 117.053 115.700 0.150 0.000 2.664 95 S HA 0.010 4.482 4.470 0.002 0.000 0.245 95 S C 1.232 175.909 174.600 0.128 0.000 1.019 95 S CA 0.114 58.396 58.200 0.137 0.000 0.996 95 S CB -0.108 63.167 63.200 0.125 0.000 0.878 95 S HN 0.446 nan 8.310 nan 0.000 0.493 96 T N -1.971 112.675 114.554 0.153 0.000 2.985 96 T HA 0.341 4.692 4.350 0.002 0.000 0.266 96 T C 1.864 176.542 174.700 -0.036 0.000 1.076 96 T CA 1.190 63.336 62.100 0.077 0.000 1.135 96 T CB -0.752 68.174 68.868 0.097 0.000 0.890 96 T HN 1.336 nan 8.240 nan 0.000 0.480 97 G N -0.049 108.733 108.800 -0.030 0.000 2.176 97 G HA2 -0.268 3.694 3.960 0.002 0.000 0.253 97 G HA3 -0.268 3.694 3.960 0.002 0.000 0.253 97 G C 0.812 175.617 174.900 -0.159 0.000 0.979 97 G CA 0.306 45.367 45.100 -0.066 0.000 0.641 97 G HN 0.655 nan 8.290 nan 0.000 0.530 98 V N -0.639 119.062 119.914 -0.354 0.000 3.379 98 V HA 0.359 4.480 4.120 0.002 0.000 0.249 98 V C 0.848 176.605 176.094 -0.561 0.000 1.184 98 V CA 1.061 63.018 62.300 -0.572 0.000 1.106 98 V CB -0.124 31.132 31.823 -0.944 0.000 0.826 98 V HN 0.267 nan 8.190 nan 0.000 0.465 99 F N 1.106 121.103 119.950 0.080 0.000 2.701 99 F HA 0.305 4.833 4.527 0.002 0.000 0.315 99 F C 1.545 177.393 175.800 0.080 0.000 1.277 99 F CA -0.455 57.590 58.000 0.076 0.000 1.180 99 F CB -0.448 38.605 39.000 0.089 0.000 1.273 99 F HN 0.032 nan 8.300 nan 0.000 0.532 100 T N -4.127 110.511 114.554 0.141 0.000 3.107 100 T HA 0.090 4.441 4.350 0.002 0.000 0.249 100 T C 0.852 175.611 174.700 0.099 0.000 1.096 100 T CA 0.150 62.316 62.100 0.109 0.000 1.012 100 T CB -0.301 68.600 68.868 0.055 0.000 0.977 100 T HN 0.130 nan 8.240 nan 0.000 0.527 101 T N 1.943 116.563 114.554 0.111 0.000 2.899 101 T HA 0.428 4.779 4.350 0.002 0.000 0.284 101 T C 1.103 175.856 174.700 0.088 0.000 1.004 101 T CA -0.631 61.520 62.100 0.085 0.000 1.043 101 T CB 1.360 70.275 68.868 0.078 0.000 1.013 101 T HN 0.063 nan 8.240 nan 0.000 0.518 102 M N 1.247 120.887 119.600 0.066 0.000 2.067 102 M HA -0.078 4.403 4.480 0.002 0.000 0.260 102 M C 2.237 178.570 176.300 0.056 0.000 1.069 102 M CA 1.692 57.029 55.300 0.062 0.000 1.117 102 M CB -0.311 32.317 32.600 0.047 0.000 1.334 102 M HN 0.550 nan 8.290 nan 0.000 0.407 103 E N 0.399 120.628 120.200 0.048 0.000 2.049 103 E HA -0.247 4.104 4.350 0.002 0.000 0.198 103 E C 1.996 178.615 176.600 0.032 0.000 1.007 103 E CA 1.718 58.140 56.400 0.036 0.000 0.809 103 E CB -0.223 29.498 29.700 0.036 0.000 0.749 103 E HN 0.568 nan 8.360 nan 0.000 0.450 104 K N -0.139 120.300 120.400 0.064 0.000 2.031 104 K HA -0.002 4.319 4.320 0.002 0.000 0.205 104 K C 2.157 178.760 176.600 0.005 0.000 1.049 104 K CA 1.004 57.330 56.287 0.065 0.000 0.939 104 K CB -0.142 32.492 32.500 0.223 0.000 0.717 104 K HN 0.040 nan 8.250 nan 0.000 0.438 105 A N 1.327 124.202 122.820 0.093 0.000 2.070 105 A HA -0.070 4.251 4.320 0.002 0.000 0.220 105 A C 2.307 179.931 177.584 0.066 0.000 1.159 105 A CA 1.668 53.781 52.037 0.127 0.000 0.656 105 A CB -0.999 18.111 19.000 0.183 0.000 0.800 105 A HN 0.433 nan 8.150 nan 0.000 0.453 106 G N -0.550 108.268 108.800 0.029 0.000 2.470 106 G HA2 0.042 4.003 3.960 0.002 0.000 0.220 106 G HA3 0.042 4.003 3.960 0.002 0.000 0.220 106 G C 1.598 176.487 174.900 -0.018 0.000 1.121 106 G CA 1.132 46.246 45.100 0.024 0.000 0.766 106 G HN 0.751 nan 8.290 nan 0.000 0.553 107 A N 0.735 123.483 122.820 -0.120 0.000 1.948 107 A HA -0.177 4.144 4.320 0.002 0.000 0.220 107 A C 2.110 179.628 177.584 -0.110 0.000 1.177 107 A CA 1.741 53.671 52.037 -0.177 0.000 0.636 107 A CB -0.713 18.087 19.000 -0.334 0.000 0.815 107 A HN 0.473 nan 8.150 nan 0.000 0.449 108 H N -0.215 118.896 119.070 0.068 0.000 2.457 108 H HA -0.061 4.496 4.556 0.001 0.000 0.297 108 H C 1.985 177.395 175.328 0.137 0.000 1.092 108 H CA 1.514 57.664 56.048 0.171 0.000 1.309 108 H CB -0.335 29.434 29.762 0.012 0.000 1.382 108 H HN 0.485 nan 8.280 nan 0.000 0.535 109 L N 0.560 121.876 121.223 0.156 0.000 2.056 109 L HA -0.154 4.188 4.340 0.002 0.000 0.207 109 L C 2.257 179.179 176.870 0.086 0.000 1.078 109 L CA 1.130 56.034 54.840 0.107 0.000 0.749 109 L CB -0.337 41.763 42.059 0.068 0.000 0.901 109 L HN 0.125 nan 8.230 nan 0.000 0.433 110 K N 0.219 120.652 120.400 0.054 0.000 2.520 110 K HA -0.089 4.232 4.320 0.002 0.000 0.197 110 K C 1.675 178.293 176.600 0.030 0.000 1.043 110 K CA 0.930 57.232 56.287 0.024 0.000 0.944 110 K CB -0.253 32.241 32.500 -0.011 0.000 0.770 110 K HN 0.411 nan 8.250 nan 0.000 0.480 111 G N -0.581 108.270 108.800 0.085 0.000 3.159 111 G HA2 0.245 4.206 3.960 0.002 0.000 0.232 111 G HA3 0.245 4.206 3.960 0.002 0.000 0.232 111 G C 0.811 175.772 174.900 0.103 0.000 1.116 111 G CA 0.268 45.408 45.100 0.067 0.000 0.767 111 G HN 0.346 nan 8.290 nan 0.000 0.547 112 G N -0.968 107.904 108.800 0.119 0.000 2.231 112 G HA2 0.156 4.117 3.960 0.002 0.000 0.206 112 G HA3 0.156 4.117 3.960 0.002 0.000 0.206 112 G C 0.618 175.595 174.900 0.127 0.000 0.996 112 G CA 0.073 45.238 45.100 0.108 0.000 0.645 112 G HN 1.267 nan 8.290 nan 0.000 0.498 113 A N 0.715 123.636 122.820 0.170 0.000 2.511 113 A HA 0.600 4.921 4.320 0.002 0.000 0.242 113 A C 1.486 179.119 177.584 0.081 0.000 1.069 113 A CA 1.095 53.191 52.037 0.099 0.000 0.763 113 A CB 0.487 19.490 19.000 0.005 0.000 1.001 113 A HN 0.180 nan 8.150 nan 0.000 0.498 114 K N 1.704 122.154 120.400 0.084 0.000 2.020 114 K HA 0.052 4.374 4.320 0.002 0.000 0.206 114 K C 0.601 177.272 176.600 0.118 0.000 1.038 114 K CA 1.182 57.532 56.287 0.105 0.000 0.947 114 K CB -0.280 32.292 32.500 0.120 0.000 0.744 114 K HN 0.711 nan 8.250 nan 0.000 0.442 115 R N -0.296 120.307 120.500 0.171 0.000 2.828 115 R HA 0.499 4.840 4.340 0.002 0.000 0.264 115 R C -1.004 175.273 176.300 -0.039 0.000 1.022 115 R CA -0.580 55.547 56.100 0.044 0.000 1.021 115 R CB 1.952 32.163 30.300 -0.148 0.000 1.163 115 R HN -0.172 nan 8.270 nan 0.000 0.494 116 V N 2.859 122.729 119.914 -0.074 0.000 2.577 116 V HA 0.440 4.562 4.120 0.002 0.000 0.303 116 V C -1.046 174.996 176.094 -0.086 0.000 1.042 116 V CA -0.702 61.547 62.300 -0.085 0.000 0.872 116 V CB 1.848 33.683 31.823 0.020 0.000 0.998 116 V HN 0.510 nan 8.190 nan 0.000 0.423 117 I N 5.671 126.168 120.570 -0.122 0.000 2.330 117 I HA 0.436 4.607 4.170 0.002 0.000 0.289 117 I C 0.001 176.111 176.117 -0.013 0.000 1.001 117 I CA -0.067 61.181 61.300 -0.085 0.000 1.193 117 I CB 1.377 39.288 38.000 -0.149 0.000 1.345 117 I HN 0.410 nan 8.210 nan 0.000 0.461 118 I N 5.252 125.852 120.570 0.051 0.000 2.337 118 I HA 0.111 4.282 4.170 0.002 0.000 0.291 118 I C 0.931 177.123 176.117 0.125 0.000 1.046 118 I CA -0.155 61.202 61.300 0.095 0.000 1.324 118 I CB 0.850 38.918 38.000 0.113 0.000 1.409 118 I HN 0.681 nan 8.210 nan 0.000 0.494 119 S N 5.155 120.944 115.700 0.148 0.000 3.033 119 S HA 0.568 5.039 4.470 0.002 0.000 0.258 119 S C 0.160 174.933 174.600 0.289 0.000 1.207 119 S CA -0.319 58.046 58.200 0.274 0.000 1.248 119 S CB -0.354 63.004 63.200 0.263 0.000 0.932 119 S HN 0.749 nan 8.310 nan 0.000 0.472 120 A N 0.704 123.641 122.820 0.196 0.000 2.586 120 A HA 0.744 5.065 4.320 0.002 0.000 0.291 120 A C -3.344 174.284 177.584 0.074 0.000 1.062 120 A CA -1.605 50.482 52.037 0.084 0.000 0.666 120 A CB 0.171 19.194 19.000 0.038 0.000 1.281 120 A HN 0.298 nan 8.150 nan 0.000 0.421 121 P HA 0.298 nan 4.420 nan 0.000 0.267 121 P C -0.366 176.950 177.300 0.025 0.000 1.200 121 P CA 0.294 63.407 63.100 0.020 0.000 0.772 121 P CB 0.920 32.614 31.700 -0.010 0.000 0.855 122 S N 1.263 116.977 115.700 0.024 0.000 2.526 122 S HA 0.586 5.057 4.470 0.002 0.000 0.293 122 S C 0.954 175.560 174.600 0.010 0.000 1.092 122 S CA -0.281 57.936 58.200 0.028 0.000 0.980 122 S CB 1.013 64.240 63.200 0.045 0.000 1.048 122 S HN 0.347 nan 8.310 nan 0.000 0.483 123 A N 2.798 125.625 122.820 0.012 0.000 2.014 123 A HA 0.044 4.365 4.320 0.002 0.000 0.218 123 A C 1.150 178.736 177.584 0.002 0.000 1.163 123 A CA 1.883 53.922 52.037 0.003 0.000 0.652 123 A CB -0.428 18.575 19.000 0.006 0.000 0.808 123 A HN 0.914 nan 8.150 nan 0.000 0.449 124 D N -2.194 118.213 120.400 0.011 0.000 2.449 124 D HA 0.357 4.998 4.640 0.002 0.000 0.255 124 D C 0.623 176.932 176.300 0.014 0.000 1.121 124 D CA 0.396 54.402 54.000 0.009 0.000 0.830 124 D CB -0.655 40.154 40.800 0.015 0.000 1.280 124 D HN 0.300 nan 8.370 nan 0.000 0.522 125 A N 1.999 124.836 122.820 0.028 0.000 2.425 125 A HA 0.502 4.823 4.320 0.002 0.000 0.249 125 A C -2.171 175.424 177.584 0.018 0.000 1.084 125 A CA -0.992 51.073 52.037 0.046 0.000 0.781 125 A CB -0.109 18.935 19.000 0.073 0.000 1.019 125 A HN 0.079 nan 8.150 nan 0.000 0.490 126 P HA 0.111 nan 4.420 nan 0.000 0.267 126 P C -0.645 176.524 177.300 -0.219 0.000 1.205 126 P CA 0.562 63.597 63.100 -0.108 0.000 0.765 126 P CB 0.461 32.157 31.700 -0.007 0.000 0.828 127 M N 3.500 122.870 119.600 -0.384 0.000 2.318 127 M HA 0.466 4.947 4.480 0.002 0.000 0.347 127 M C -0.342 175.592 176.300 -0.611 0.000 1.175 127 M CA -0.278 54.848 55.300 -0.290 0.000 1.075 127 M CB 0.811 33.336 32.600 -0.126 0.000 1.614 127 M HN 0.194 nan 8.290 nan 0.000 0.456 128 F N 0.636 120.617 119.950 0.052 0.000 2.576 128 F HA 0.676 5.204 4.527 0.002 0.000 0.313 128 F C -0.469 175.354 175.800 0.038 0.000 1.078 128 F CA -0.997 57.034 58.000 0.051 0.000 0.921 128 F CB 1.879 40.915 39.000 0.060 0.000 1.232 128 F HN 0.133 nan 8.300 nan 0.000 0.459 129 V N 4.058 124.101 119.914 0.215 0.000 2.447 129 V HA 0.270 4.392 4.120 0.002 0.000 0.292 129 V C -0.162 176.007 176.094 0.125 0.000 1.021 129 V CA -0.906 61.472 62.300 0.129 0.000 0.850 129 V CB 1.507 33.383 31.823 0.089 0.000 1.005 129 V HN 0.620 nan 8.190 nan 0.000 0.426 130 M N 3.367 122.978 119.600 0.019 0.000 2.261 130 M HA 0.174 4.655 4.480 0.002 0.000 0.350 130 M C 1.503 177.801 176.300 -0.004 0.000 1.343 130 M CA 1.575 56.797 55.300 -0.131 0.000 1.003 130 M CB -0.678 31.777 32.600 -0.241 0.000 1.848 130 M HN 1.099 nan 8.290 nan 0.000 0.456 131 G N 2.676 111.545 108.800 0.115 0.000 2.225 131 G HA2 -0.214 3.747 3.960 0.002 0.000 0.254 131 G HA3 -0.214 3.747 3.960 0.002 0.000 0.254 131 G C 0.579 175.581 174.900 0.169 0.000 0.988 131 G CA 0.320 45.522 45.100 0.170 0.000 0.625 131 G HN 0.543 nan 8.290 nan 0.000 0.527 132 V N 0.712 120.733 119.914 0.177 0.000 2.854 132 V HA 0.239 4.360 4.120 0.002 0.000 0.236 132 V C 1.495 177.639 176.094 0.082 0.000 1.157 132 V CA 1.800 64.163 62.300 0.105 0.000 1.187 132 V CB 0.330 32.202 31.823 0.080 0.000 0.949 132 V HN 0.729 nan 8.190 nan 0.000 0.488 133 N N -0.113 118.664 118.700 0.127 0.000 2.286 133 N HA -0.043 4.698 4.740 0.002 0.000 0.245 133 N C 1.240 176.881 175.510 0.217 0.000 1.363 133 N CA 0.128 53.241 53.050 0.106 0.000 0.822 133 N CB -0.618 37.921 38.487 0.086 0.000 1.345 133 N HN 0.667 nan 8.380 nan 0.000 0.494 134 H N -0.453 118.683 119.070 0.109 0.000 2.521 134 H HA 0.087 4.644 4.556 0.002 0.000 0.286 134 H C 0.487 175.779 175.328 -0.060 0.000 1.034 134 H CA 0.837 56.883 56.048 -0.003 0.000 1.278 134 H CB 0.157 29.741 29.762 -0.296 0.000 1.386 134 H HN 0.119 nan 8.280 nan 0.000 0.567 135 E N 1.361 121.267 120.200 -0.490 0.000 2.478 135 E HA -0.015 4.336 4.350 0.002 0.000 0.198 135 E C 1.517 178.141 176.600 0.039 0.000 1.046 135 E CA 0.375 56.633 56.400 -0.236 0.000 0.870 135 E CB 0.054 29.587 29.700 -0.278 0.000 0.818 135 E HN 0.505 nan 8.360 nan 0.000 0.527 136 K N -0.856 119.636 120.400 0.153 0.000 2.404 136 K HA 0.003 4.324 4.320 0.002 0.000 0.194 136 K C -0.022 176.772 176.600 0.324 0.000 1.023 136 K CA -0.234 56.194 56.287 0.235 0.000 1.094 136 K CB 0.214 32.870 32.500 0.261 0.000 0.841 136 K HN 0.134 nan 8.250 nan 0.000 0.523 137 Y N 2.412 122.765 120.300 0.088 0.000 2.336 137 Y HA 0.070 4.621 4.550 0.002 0.000 0.331 137 Y C -0.360 175.518 175.900 -0.036 0.000 1.211 137 Y CA -0.621 57.384 58.100 -0.158 0.000 1.346 137 Y CB 0.595 38.676 38.460 -0.631 0.000 1.271 137 Y HN 0.129 nan 8.280 nan 0.000 0.538 138 D N 1.667 121.475 120.400 -0.987 0.000 2.570 138 D HA 0.221 4.863 4.640 0.002 0.000 0.244 138 D C -0.429 175.336 176.300 -0.891 0.000 1.178 138 D CA -0.796 52.799 54.000 -0.675 0.000 0.881 138 D CB 0.710 41.345 40.800 -0.276 0.000 1.453 138 D HN 0.437 nan 8.370 nan 0.000 0.447 139 N N -0.143 118.310 118.700 -0.411 0.000 2.588 139 N HA -0.136 4.606 4.740 0.002 0.000 0.190 139 N C 1.297 176.710 175.510 -0.162 0.000 1.094 139 N CA 1.152 54.073 53.050 -0.214 0.000 0.921 139 N CB -0.212 38.232 38.487 -0.073 0.000 0.959 139 N HN 0.590 nan 8.380 nan 0.000 0.448 140 S N -0.268 115.317 115.700 -0.191 0.000 2.496 140 S HA 0.074 4.545 4.470 0.002 0.000 0.224 140 S C 0.820 175.370 174.600 -0.084 0.000 0.996 140 S CA -0.181 57.957 58.200 -0.103 0.000 0.927 140 S CB -0.170 62.982 63.200 -0.080 0.000 0.774 140 S HN 0.149 nan 8.310 nan 0.000 0.524 141 L N 1.872 123.003 121.223 -0.152 0.000 2.342 141 L HA 0.377 4.718 4.340 0.002 0.000 0.285 141 L C 0.872 177.773 176.870 0.050 0.000 1.095 141 L CA -0.569 54.250 54.840 -0.035 0.000 0.843 141 L CB 0.679 42.722 42.059 -0.026 0.000 1.201 141 L HN 0.027 nan 8.230 nan 0.000 0.445 142 K N 2.979 123.411 120.400 0.053 0.000 2.356 142 K HA 0.352 4.673 4.320 0.002 0.000 0.195 142 K C 0.006 176.641 176.600 0.057 0.000 1.037 142 K CA 0.643 56.964 56.287 0.057 0.000 1.014 142 K CB 0.342 32.871 32.500 0.048 0.000 0.815 142 K HN 0.431 nan 8.250 nan 0.000 0.507 143 I N 1.148 121.765 120.570 0.079 0.000 2.478 143 I HA 0.271 4.443 4.170 0.002 0.000 0.287 143 I C -0.910 175.286 176.117 0.131 0.000 1.042 143 I CA -1.225 60.124 61.300 0.083 0.000 1.067 143 I CB 2.071 40.120 38.000 0.081 0.000 1.233 143 I HN -0.293 nan 8.210 nan 0.000 0.431 144 V N 1.923 121.914 119.914 0.129 0.000 3.141 144 V HA 0.795 4.916 4.120 0.002 0.000 0.312 144 V C -0.616 175.578 176.094 0.167 0.000 1.157 144 V CA -0.600 61.836 62.300 0.225 0.000 1.041 144 V CB 2.002 34.004 31.823 0.299 0.000 1.071 144 V HN 0.695 nan 8.190 nan 0.000 0.441 145 S N 0.583 116.410 115.700 0.210 0.000 2.513 145 S HA 0.454 4.925 4.470 0.002 0.000 0.299 145 S C 0.090 174.803 174.600 0.189 0.000 1.087 145 S CA -0.512 57.780 58.200 0.154 0.000 1.012 145 S CB 1.530 64.792 63.200 0.103 0.000 1.044 145 S HN 1.014 nan 8.310 nan 0.000 0.485 146 N N 2.400 121.201 118.700 0.169 0.000 2.276 146 N HA 0.329 5.070 4.740 0.002 0.000 0.212 146 N C 0.600 176.270 175.510 0.265 0.000 1.127 146 N CA 0.448 53.594 53.050 0.160 0.000 0.834 146 N CB -0.037 38.447 38.487 -0.004 0.000 1.014 146 N HN 0.916 nan 8.380 nan 0.000 0.491 147 A N 0.338 123.279 122.820 0.202 0.000 6.088 147 A HA -0.242 4.079 4.320 0.002 0.000 0.261 147 A C 0.322 178.003 177.584 0.162 0.000 2.138 147 A CA 0.754 52.880 52.037 0.148 0.000 0.708 147 A CB -1.835 17.232 19.000 0.112 0.000 1.068 147 A HN 0.570 nan 8.150 nan 0.000 0.364 151 T N 2.743 117.253 114.554 -0.074 0.000 2.788 151 T HA -0.067 4.284 4.350 0.002 0.000 0.268 151 T C 1.711 176.388 174.700 -0.038 0.000 1.044 151 T CA 1.723 63.793 62.100 -0.049 0.000 1.139 151 T CB -0.394 68.467 68.868 -0.011 0.000 0.867 151 T HN 0.312 nan 8.240 nan 0.000 0.454 152 N N -0.106 118.597 118.700 0.005 0.000 2.453 152 N HA -0.037 4.704 4.740 0.002 0.000 0.183 152 N C 1.875 177.362 175.510 -0.039 0.000 1.041 152 N CA 0.562 53.638 53.050 0.042 0.000 0.900 152 N CB -0.211 38.377 38.487 0.168 0.000 0.961 152 N HN 0.429 nan 8.380 nan 0.000 0.443 153 C N -0.840 118.336 119.300 -0.206 0.000 2.519 153 C HA 0.246 4.707 4.460 0.002 0.000 0.281 153 C C 2.307 177.192 174.990 -0.175 0.000 1.331 153 C CA -0.105 58.735 59.018 -0.295 0.000 1.725 153 C CB -1.001 26.204 27.740 -0.891 0.000 2.079 153 C HN 0.440 nan 8.230 nan 0.000 0.496 154 L N 2.223 123.343 121.223 -0.171 0.000 2.095 154 L HA 0.259 4.600 4.340 0.002 0.000 0.204 154 L C 2.631 179.483 176.870 -0.029 0.000 1.080 154 L CA 2.422 57.210 54.840 -0.086 0.000 0.759 154 L CB -1.080 40.929 42.059 -0.083 0.000 0.914 154 L HN 0.347 nan 8.230 nan 0.000 0.439 155 A N 0.361 123.167 122.820 -0.024 0.000 1.873 155 A HA -0.139 4.183 4.320 0.002 0.000 0.218 155 A C 0.149 177.749 177.584 0.026 0.000 1.193 155 A CA 2.159 54.198 52.037 0.004 0.000 0.629 155 A CB -2.116 16.890 19.000 0.011 0.000 0.826 155 A HN 0.438 nan 8.150 nan 0.000 0.447 156 P HA -0.145 nan 4.420 nan 0.000 0.215 156 P C 1.707 179.040 177.300 0.054 0.000 1.153 156 P CA 1.056 64.186 63.100 0.051 0.000 0.853 156 P CB -0.072 31.664 31.700 0.060 0.000 0.788 157 L N -0.367 120.888 121.223 0.053 0.000 2.027 157 L HA -0.050 4.291 4.340 0.002 0.000 0.206 157 L C 2.221 179.133 176.870 0.069 0.000 1.074 157 L CA 2.060 56.940 54.840 0.067 0.000 0.745 157 L CB -1.576 40.538 42.059 0.092 0.000 0.898 157 L HN -0.130 nan 8.230 nan 0.000 0.433 158 A N -0.321 122.535 122.820 0.059 0.000 1.908 158 A HA -0.286 4.035 4.320 0.002 0.000 0.218 158 A C 2.454 180.100 177.584 0.102 0.000 1.181 158 A CA 2.086 54.165 52.037 0.070 0.000 0.627 158 A CB -0.700 18.318 19.000 0.030 0.000 0.818 158 A HN 0.562 nan 8.150 nan 0.000 0.445 159 K N -0.229 120.220 120.400 0.083 0.000 2.009 159 K HA -0.120 4.201 4.320 0.002 0.000 0.210 159 K C 1.816 178.477 176.600 0.102 0.000 1.049 159 K CA 1.861 58.206 56.287 0.096 0.000 0.929 159 K CB -0.359 32.182 32.500 0.067 0.000 0.714 159 K HN 0.212 nan 8.250 nan 0.000 0.440 160 V N 1.920 121.886 119.914 0.085 0.000 2.295 160 V HA -0.266 3.855 4.120 0.002 0.000 0.246 160 V C 2.451 178.618 176.094 0.122 0.000 1.049 160 V CA 1.449 63.808 62.300 0.098 0.000 1.024 160 V CB -0.403 31.432 31.823 0.020 0.000 0.648 160 V HN 0.357 nan 8.190 nan 0.000 0.447 161 I N -0.029 120.619 120.570 0.130 0.000 2.226 161 I HA -0.218 3.954 4.170 0.002 0.000 0.245 161 I C 2.422 178.679 176.117 0.232 0.000 1.100 161 I CA 2.068 63.505 61.300 0.228 0.000 1.374 161 I CB -1.460 36.675 38.000 0.226 0.000 1.057 161 I HN 0.447 nan 8.210 nan 0.000 0.413 162 H N 1.466 120.587 119.070 0.087 0.000 2.357 162 H HA -0.129 4.428 4.556 0.002 0.000 0.301 162 H C 1.762 177.081 175.328 -0.014 0.000 1.082 162 H CA 1.793 57.874 56.048 0.055 0.000 1.342 162 H CB -0.024 29.760 29.762 0.036 0.000 1.389 162 H HN 0.189 nan 8.280 nan 0.000 0.511 163 D N -0.468 119.852 120.400 -0.132 0.000 2.123 163 D HA -0.163 4.478 4.640 0.002 0.000 0.196 163 D C 2.039 178.062 176.300 -0.462 0.000 0.992 163 D CA 1.460 55.276 54.000 -0.307 0.000 0.833 163 D CB -0.263 40.380 40.800 -0.261 0.000 0.954 163 D HN 0.628 nan 8.370 nan 0.000 0.455 164 H N -1.782 117.024 119.070 -0.440 0.000 2.431 164 H HA 0.054 4.611 4.556 0.002 0.000 0.295 164 H C 1.281 176.119 175.328 -0.816 0.000 1.038 164 H CA 0.773 56.367 56.048 -0.756 0.000 1.360 164 H CB 0.217 29.258 29.762 -1.201 0.000 1.433 164 H HN 0.203 nan 8.280 nan 0.000 0.536 165 F N -0.515 119.463 119.950 0.047 0.000 2.752 165 F HA 0.354 4.882 4.527 0.002 0.000 0.310 165 F C 1.075 176.889 175.800 0.023 0.000 1.097 165 F CA 0.411 58.428 58.000 0.029 0.000 1.238 165 F CB 0.623 39.647 39.000 0.039 0.000 1.061 165 F HN 0.059 nan 8.300 nan 0.000 0.591 166 G N 2.439 111.304 108.800 0.108 0.000 3.450 166 G HA2 -0.222 3.739 3.960 0.002 0.000 0.668 166 G HA3 -0.222 3.739 3.960 0.002 0.000 0.668 166 G C -0.588 174.511 174.900 0.332 0.000 0.941 166 G CA -0.801 44.375 45.100 0.127 0.000 0.766 166 G HN 0.232 nan 8.290 nan 0.000 0.451 167 I N 3.237 124.125 120.570 0.531 0.000 2.322 167 I HA 0.102 4.273 4.170 0.002 0.000 0.292 167 I C 1.844 178.070 176.117 0.182 0.000 1.060 167 I CA -0.763 60.703 61.300 0.277 0.000 1.309 167 I CB 1.147 39.248 38.000 0.168 0.000 1.415 167 I HN 0.324 nan 8.210 nan 0.000 0.492 168 V N 5.626 125.635 119.914 0.158 0.000 2.379 168 V HA -0.119 4.002 4.120 0.002 0.000 0.245 168 V C 0.741 176.879 176.094 0.073 0.000 1.044 168 V CA 1.471 63.837 62.300 0.110 0.000 1.036 168 V CB -0.738 31.146 31.823 0.102 0.000 0.664 168 V HN 0.949 nan 8.190 nan 0.000 0.453 169 E N -1.424 118.827 120.200 0.085 0.000 2.388 169 E HA 0.568 4.919 4.350 0.002 0.000 0.282 169 E C -0.694 175.959 176.600 0.088 0.000 1.026 169 E CA -0.392 56.046 56.400 0.064 0.000 0.820 169 E CB 1.637 31.370 29.700 0.056 0.000 1.226 169 E HN 0.148 nan 8.360 nan 0.000 0.432 170 G N 1.222 110.059 108.800 0.061 0.000 2.718 170 G HA2 0.608 4.569 3.960 0.002 0.000 0.295 170 G HA3 0.608 4.569 3.960 0.002 0.000 0.295 170 G C -1.649 173.277 174.900 0.042 0.000 1.421 170 G CA -0.874 44.264 45.100 0.065 0.000 0.902 170 G HN 0.366 nan 8.290 nan 0.000 0.501 171 L N 1.114 122.362 121.223 0.042 0.000 2.409 171 L HA 0.646 4.987 4.340 0.002 0.000 0.272 171 L C -0.032 176.843 176.870 0.008 0.000 0.980 171 L CA -0.802 54.053 54.840 0.024 0.000 0.826 171 L CB 2.197 44.279 42.059 0.039 0.000 1.268 171 L HN 0.809 nan 8.230 nan 0.000 0.407 172 M N 1.206 120.803 119.600 -0.005 0.000 2.664 172 M HA 0.785 5.266 4.480 0.002 0.000 0.314 172 M C -0.872 175.420 176.300 -0.014 0.000 1.200 172 M CA -0.148 55.145 55.300 -0.011 0.000 0.916 172 M CB 2.279 34.869 32.600 -0.017 0.000 1.717 172 M HN 0.266 nan 8.290 nan 0.000 0.470 173 T N 0.814 115.368 114.554 -0.001 0.000 2.886 173 T HA 0.555 4.906 4.350 0.002 0.000 0.292 173 T C -1.229 173.495 174.700 0.041 0.000 1.012 173 T CA -0.576 61.532 62.100 0.014 0.000 0.982 173 T CB 1.810 70.726 68.868 0.080 0.000 1.018 173 T HN 0.815 nan 8.240 nan 0.000 0.451 174 T N 2.561 117.154 114.554 0.066 0.000 2.786 174 T HA 0.525 4.877 4.350 0.002 0.000 0.283 174 T C -0.568 174.234 174.700 0.169 0.000 0.992 174 T CA -0.474 61.704 62.100 0.130 0.000 0.954 174 T CB 0.494 69.492 68.868 0.217 0.000 0.934 174 T HN 0.323 nan 8.240 nan 0.000 0.440 175 V N 6.703 126.698 119.914 0.134 0.000 2.389 175 V HA 0.300 4.421 4.120 0.002 0.000 0.264 175 V C 0.105 176.265 176.094 0.110 0.000 1.049 175 V CA -0.476 61.915 62.300 0.151 0.000 0.932 175 V CB -0.008 31.853 31.823 0.064 0.000 1.011 175 V HN 0.901 nan 8.190 nan 0.000 0.475 176 H N 3.311 122.420 119.070 0.066 0.000 2.472 176 H HA 0.715 5.272 4.556 0.001 0.000 0.338 176 H C 0.334 175.670 175.328 0.013 0.000 1.133 176 H CA 0.093 56.152 56.048 0.018 0.000 1.216 176 H CB 1.534 31.315 29.762 0.032 0.000 1.497 176 H HN 0.811 nan 8.280 nan 0.000 0.500 177 A N 4.245 126.969 122.820 -0.160 0.000 2.327 177 A HA 0.303 4.624 4.320 0.002 0.000 0.255 177 A C 0.278 177.953 177.584 0.151 0.000 1.099 177 A CA -0.410 51.612 52.037 -0.025 0.000 0.801 177 A CB -0.210 18.720 19.000 -0.117 0.000 1.062 177 A HN 0.821 nan 8.150 nan 0.000 0.496 178 I N -1.090 119.536 120.570 0.093 0.000 2.779 178 I HA 0.547 4.718 4.170 0.002 0.000 0.285 178 I C 0.334 176.512 176.117 0.102 0.000 1.134 178 I CA -0.064 61.296 61.300 0.099 0.000 1.398 178 I CB 0.763 38.797 38.000 0.057 0.000 1.404 178 I HN 0.682 nan 8.210 nan 0.000 0.587 179 T N 1.165 115.768 114.554 0.082 0.000 2.907 179 T HA 0.631 4.982 4.350 0.002 0.000 0.290 179 T C 0.788 175.509 174.700 0.034 0.000 1.066 179 T CA -0.364 61.773 62.100 0.062 0.000 1.012 179 T CB 1.626 70.520 68.868 0.043 0.000 1.184 179 T HN 0.761 nan 8.240 nan 0.000 0.522 180 A N 0.589 123.424 122.820 0.025 0.000 2.125 180 A HA 0.016 4.337 4.320 0.002 0.000 0.219 180 A C 2.236 179.824 177.584 0.006 0.000 1.156 180 A CA 1.859 53.905 52.037 0.016 0.000 0.671 180 A CB -1.567 17.438 19.000 0.008 0.000 0.794 180 A HN 1.078 nan 8.150 nan 0.000 0.459 181 T N -2.603 111.952 114.554 0.001 0.000 3.055 181 T HA 0.056 4.407 4.350 0.002 0.000 0.265 181 T C 0.961 175.666 174.700 0.008 0.000 1.111 181 T CA 0.430 62.528 62.100 -0.004 0.000 1.118 181 T CB -0.172 68.686 68.868 -0.017 0.000 0.909 181 T HN 0.589 nan 8.240 nan 0.000 0.501 182 Q N 0.706 120.515 119.800 0.016 0.000 2.316 182 Q HA 0.409 4.750 4.340 0.002 0.000 0.215 182 Q C -0.329 175.686 176.000 0.024 0.000 1.020 182 Q CA -0.572 55.245 55.803 0.023 0.000 0.970 182 Q CB 0.640 29.396 28.738 0.031 0.000 1.187 182 Q HN 0.109 nan 8.270 nan 0.000 0.546 183 K N 0.524 120.939 120.400 0.025 0.000 2.203 183 K HA 0.198 4.519 4.320 0.002 0.000 0.251 183 K C 0.774 177.387 176.600 0.022 0.000 0.944 183 K CA -0.210 56.090 56.287 0.022 0.000 0.829 183 K CB 1.674 34.186 32.500 0.019 0.000 1.125 183 K HN 0.789 nan 8.250 nan 0.000 0.430 184 T N -2.376 112.190 114.554 0.021 0.000 2.867 184 T HA -0.031 4.320 4.350 0.002 0.000 0.268 184 T C 1.182 175.891 174.700 0.016 0.000 1.057 184 T CA 0.747 62.858 62.100 0.019 0.000 1.136 184 T CB -0.309 68.571 68.868 0.020 0.000 0.874 184 T HN 0.424 nan 8.240 nan 0.000 0.466 185 V N -1.988 117.934 119.914 0.013 0.000 3.078 185 V HA 0.560 4.681 4.120 0.002 0.000 0.311 185 V C -1.581 174.516 176.094 0.006 0.000 1.138 185 V CA -1.625 60.680 62.300 0.009 0.000 1.007 185 V CB 1.663 33.489 31.823 0.006 0.000 1.045 185 V HN -0.067 nan 8.190 nan 0.000 0.432 186 D N 2.479 122.880 120.400 0.002 0.000 2.854 186 D HA 0.410 5.051 4.640 0.002 0.000 0.243 186 D C 0.463 176.755 176.300 -0.013 0.000 1.243 186 D CA 2.028 56.026 54.000 -0.005 0.000 0.883 186 D CB 0.264 41.057 40.800 -0.011 0.000 1.145 186 D HN 1.156 nan 8.370 nan 0.000 0.555 187 G N 2.118 110.911 108.800 -0.012 0.000 2.733 187 G HA2 0.658 4.619 3.960 0.002 0.000 0.288 187 G HA3 0.658 4.619 3.960 0.002 0.000 0.288 187 G C -2.814 172.069 174.900 -0.028 0.000 1.373 187 G CA -1.169 43.921 45.100 -0.017 0.000 0.895 187 G HN 0.201 nan 8.290 nan 0.000 0.479 188 P HA 0.311 nan 4.420 nan 0.000 0.275 188 P C -0.437 176.864 177.300 0.003 0.000 1.227 188 P CA -0.046 63.030 63.100 -0.041 0.000 0.781 188 P CB 1.809 33.487 31.700 -0.037 0.000 0.906 189 S N 1.355 117.073 115.700 0.029 0.000 2.730 189 S HA 0.324 4.795 4.470 0.002 0.000 0.150 189 S C 1.438 176.151 174.600 0.189 0.000 1.139 189 S CA 0.102 58.355 58.200 0.088 0.000 1.155 189 S CB -1.048 62.207 63.200 0.092 0.000 1.682 189 S HN 0.586 nan 8.310 nan 0.000 0.452 190 G N 3.430 112.330 108.800 0.167 0.000 2.728 190 G HA2 -0.328 3.633 3.960 0.002 0.000 0.224 190 G HA3 -0.328 3.633 3.960 0.002 0.000 0.224 190 G C 1.543 176.617 174.900 0.290 0.000 1.123 190 G CA 1.251 46.510 45.100 0.264 0.000 0.755 190 G HN 0.555 nan 8.290 nan 0.000 0.622 191 K N -0.397 120.094 120.400 0.152 0.000 2.076 191 K HA 0.165 4.486 4.320 0.002 0.000 0.204 191 K C 0.882 177.494 176.600 0.020 0.000 1.051 191 K CA 0.449 56.772 56.287 0.059 0.000 0.949 191 K CB 0.004 32.520 32.500 0.026 0.000 0.726 191 K HN 0.342 nan 8.250 nan 0.000 0.443 192 L N 0.641 121.919 121.223 0.092 0.000 2.417 192 L HA 0.218 4.559 4.340 0.002 0.000 0.259 192 L C 0.338 177.339 176.870 0.219 0.000 1.023 192 L CA -0.725 54.156 54.840 0.068 0.000 0.901 192 L CB 0.968 43.044 42.059 0.029 0.000 1.227 192 L HN -0.008 nan 8.230 nan 0.000 0.454 193 W N 1.586 122.882 121.300 -0.006 0.000 2.318 193 W HA -0.125 4.538 4.660 0.004 0.000 0.313 193 W C 2.311 178.831 176.519 0.001 0.000 1.221 193 W CA 0.888 58.232 57.345 -0.001 0.000 1.266 193 W CB -0.500 28.960 29.460 0.000 0.000 1.150 193 W HN 0.497 nan 8.180 nan 0.000 0.496 194 R N -0.232 120.403 120.500 0.225 0.000 2.127 194 R HA -0.146 4.195 4.340 0.002 0.000 0.238 194 R C 1.374 177.732 176.300 0.098 0.000 1.134 194 R CA 1.521 57.701 56.100 0.134 0.000 0.975 194 R CB -0.741 29.613 30.300 0.090 0.000 0.865 194 R HN 0.127 nan 8.270 nan 0.000 0.447 195 D N -0.198 120.256 120.400 0.089 0.000 2.378 195 D HA -0.055 4.586 4.640 0.002 0.000 0.222 195 D C 1.654 177.990 176.300 0.059 0.000 0.980 195 D CA 0.954 54.990 54.000 0.061 0.000 0.907 195 D CB -0.108 40.718 40.800 0.043 0.000 0.899 195 D HN 0.417 nan 8.370 nan 0.000 0.527 196 G N 0.069 108.912 108.800 0.072 0.000 2.777 196 G HA2 -0.084 3.878 3.960 0.002 0.000 0.211 196 G HA3 -0.084 3.878 3.960 0.002 0.000 0.211 196 G C 0.905 175.823 174.900 0.029 0.000 1.149 196 G CA -0.233 44.893 45.100 0.044 0.000 0.785 196 G HN 0.030 nan 8.290 nan 0.000 0.536 197 R N 0.819 121.343 120.500 0.041 0.000 2.594 197 R HA 0.256 4.597 4.340 0.002 0.000 0.272 197 R C 0.815 177.133 176.300 0.030 0.000 1.074 197 R CA -0.513 55.606 56.100 0.032 0.000 1.105 197 R CB -0.026 30.300 30.300 0.043 0.000 1.008 197 R HN 0.071 nan 8.270 nan 0.000 0.472 198 G N 0.983 109.796 108.800 0.022 0.000 2.101 198 G HA2 0.063 4.024 3.960 0.002 0.000 0.262 198 G HA3 0.063 4.024 3.960 0.002 0.000 0.262 198 G C 1.102 176.018 174.900 0.027 0.000 1.041 198 G CA 0.408 45.520 45.100 0.021 0.000 1.002 198 G HN 0.705 nan 8.290 nan 0.000 0.403 199 A N 3.587 126.424 122.820 0.028 0.000 1.877 199 A HA 0.127 4.449 4.320 0.002 0.000 0.216 199 A C 2.761 180.363 177.584 0.030 0.000 1.186 199 A CA 2.287 54.344 52.037 0.033 0.000 0.620 199 A CB -0.519 18.501 19.000 0.034 0.000 0.822 199 A HN 1.398 nan 8.150 nan 0.000 0.443 200 A N -0.893 121.940 122.820 0.022 0.000 2.066 200 A HA -0.097 4.224 4.320 0.002 0.000 0.218 200 A C 2.012 179.605 177.584 0.015 0.000 1.157 200 A CA 1.452 53.499 52.037 0.017 0.000 0.670 200 A CB -0.365 18.642 19.000 0.012 0.000 0.804 200 A HN 0.689 nan 8.150 nan 0.000 0.453 201 Q N -0.555 119.254 119.800 0.016 0.000 2.339 201 Q HA 0.079 4.420 4.340 0.002 0.000 0.205 201 Q C -0.227 175.783 176.000 0.016 0.000 0.925 201 Q CA 0.437 56.248 55.803 0.013 0.000 0.898 201 Q CB 0.124 28.869 28.738 0.012 0.000 1.013 201 Q HN 0.719 nan 8.270 nan 0.000 0.504 202 N N -0.088 118.627 118.700 0.025 0.000 2.402 202 N HA 0.456 5.197 4.740 0.002 0.000 0.294 202 N C -1.215 174.320 175.510 0.041 0.000 1.203 202 N CA -0.598 52.471 53.050 0.032 0.000 0.838 202 N CB 1.928 40.440 38.487 0.042 0.000 1.306 202 N HN -0.069 nan 8.380 nan 0.000 0.510 203 I N 1.694 122.289 120.570 0.042 0.000 2.312 203 I HA 0.343 4.514 4.170 0.002 0.000 0.290 203 I C -0.710 175.481 176.117 0.124 0.000 1.008 203 I CA -0.363 60.971 61.300 0.057 0.000 1.226 203 I CB 0.603 38.587 38.000 -0.026 0.000 1.371 203 I HN 0.301 nan 8.210 nan 0.000 0.468 204 I N 8.754 129.426 120.570 0.170 0.000 2.382 204 I HA 0.337 4.508 4.170 0.002 0.000 0.286 204 I C -2.379 173.858 176.117 0.200 0.000 1.002 204 I CA -2.092 59.306 61.300 0.164 0.000 1.135 204 I CB 1.675 39.737 38.000 0.102 0.000 1.288 204 I HN 0.213 nan 8.210 nan 0.000 0.448 205 P HA 0.301 nan 4.420 nan 0.000 0.271 205 P C -0.857 176.405 177.300 -0.064 0.000 1.218 205 P CA -0.122 62.975 63.100 -0.005 0.000 0.780 205 P CB 1.023 32.737 31.700 0.024 0.000 0.901 206 A N 1.612 124.336 122.820 -0.159 0.000 2.606 206 A HA 0.652 4.973 4.320 0.002 0.000 0.293 206 A C -0.491 177.005 177.584 -0.146 0.000 1.082 206 A CA -0.476 51.493 52.037 -0.112 0.000 0.685 206 A CB 0.951 19.903 19.000 -0.079 0.000 1.284 206 A HN 0.480 nan 8.150 nan 0.000 0.408 207 S N -0.012 115.621 115.700 -0.112 0.000 2.646 207 S HA 0.829 5.300 4.470 0.002 0.000 0.276 207 S C -0.107 174.433 174.600 -0.100 0.000 1.222 207 S CA 0.032 58.167 58.200 -0.108 0.000 1.014 207 S CB 1.598 64.744 63.200 -0.089 0.000 0.991 207 S HN 1.819 nan 8.310 nan 0.000 0.533 208 T N -0.043 114.456 114.554 -0.091 0.000 3.041 208 T HA 0.559 4.910 4.350 0.002 0.000 0.321 208 T C 0.484 175.144 174.700 -0.066 0.000 1.184 208 T CA -0.143 61.908 62.100 -0.081 0.000 1.050 208 T CB 0.969 69.790 68.868 -0.079 0.000 1.159 208 T HN 0.964 nan 8.240 nan 0.000 0.469 209 G N 1.679 110.444 108.800 -0.059 0.000 3.284 209 G HA2 0.435 4.396 3.960 0.002 0.000 0.236 209 G HA3 0.435 4.396 3.960 0.002 0.000 0.236 209 G C 1.426 176.299 174.900 -0.046 0.000 1.158 209 G CA 0.551 45.621 45.100 -0.050 0.000 0.774 209 G HN 0.973 nan 8.290 nan 0.000 0.545 210 A N 1.210 124.002 122.820 -0.046 0.000 1.908 210 A HA 0.183 4.504 4.320 0.002 0.000 0.218 210 A C 2.746 180.305 177.584 -0.042 0.000 1.181 210 A CA 2.190 54.202 52.037 -0.042 0.000 0.627 210 A CB -0.599 18.378 19.000 -0.039 0.000 0.818 210 A HN 0.671 nan 8.150 nan 0.000 0.445 211 A N -0.361 122.434 122.820 -0.041 0.000 1.898 211 A HA -0.151 4.170 4.320 0.002 0.000 0.216 211 A C 2.147 179.708 177.584 -0.037 0.000 1.181 211 A CA 1.965 53.980 52.037 -0.038 0.000 0.620 211 A CB -0.452 18.528 19.000 -0.033 0.000 0.819 211 A HN 0.554 nan 8.150 nan 0.000 0.442 212 K N -0.254 120.123 120.400 -0.038 0.000 2.097 212 K HA -0.059 4.263 4.320 0.002 0.000 0.206 212 K C 2.064 178.640 176.600 -0.040 0.000 1.049 212 K CA 1.132 57.397 56.287 -0.038 0.000 0.933 212 K CB -0.314 32.164 32.500 -0.037 0.000 0.717 212 K HN 0.356 nan 8.250 nan 0.000 0.442 213 A N 0.670 123.466 122.820 -0.040 0.000 1.972 213 A HA -0.101 4.221 4.320 0.002 0.000 0.219 213 A C 2.129 179.689 177.584 -0.041 0.000 1.169 213 A CA 1.431 53.444 52.037 -0.040 0.000 0.635 213 A CB -0.530 18.449 19.000 -0.035 0.000 0.810 213 A HN 0.180 nan 8.150 nan 0.000 0.446 214 V N -0.119 119.771 119.914 -0.039 0.000 2.568 214 V HA -0.204 3.917 4.120 0.002 0.000 0.253 214 V C 2.595 178.660 176.094 -0.047 0.000 1.072 214 V CA 1.798 64.075 62.300 -0.038 0.000 1.084 214 V CB -1.167 30.634 31.823 -0.037 0.000 0.676 214 V HN 0.638 nan 8.190 nan 0.000 0.469 215 G N -1.053 107.716 108.800 -0.051 0.000 2.679 215 G HA2 -0.191 3.770 3.960 0.002 0.000 0.212 215 G HA3 -0.191 3.770 3.960 0.002 0.000 0.212 215 G C 1.560 176.428 174.900 -0.053 0.000 1.137 215 G CA 0.584 45.650 45.100 -0.057 0.000 0.787 215 G HN 0.504 nan 8.290 nan 0.000 0.534 216 K N 0.058 120.426 120.400 -0.054 0.000 2.202 216 K HA 0.083 4.404 4.320 0.002 0.000 0.201 216 K C 2.423 178.979 176.600 -0.073 0.000 1.051 216 K CA 0.888 57.137 56.287 -0.064 0.000 0.977 216 K CB 0.147 32.606 32.500 -0.068 0.000 0.792 216 K HN 0.205 nan 8.250 nan 0.000 0.469 217 V N -1.059 118.818 119.914 -0.062 0.000 3.235 217 V HA 0.261 4.382 4.120 0.002 0.000 0.259 217 V C 0.754 176.832 176.094 -0.027 0.000 1.133 217 V CA 0.388 62.655 62.300 -0.054 0.000 1.128 217 V CB -0.104 31.700 31.823 -0.031 0.000 0.757 217 V HN 0.058 nan 8.190 nan 0.000 0.469 218 I N 0.904 121.455 120.570 -0.032 0.000 2.698 218 I HA 0.335 4.506 4.170 0.002 0.000 0.276 218 I C -1.939 174.152 176.117 -0.043 0.000 1.166 218 I CA -1.680 59.605 61.300 -0.024 0.000 1.101 218 I CB 1.735 39.718 38.000 -0.027 0.000 1.305 218 I HN 0.020 nan 8.210 nan 0.000 0.526 219 P HA -0.240 nan 4.420 nan 0.000 0.218 219 P C 1.143 178.421 177.300 -0.036 0.000 1.154 219 P CA 1.639 64.720 63.100 -0.032 0.000 0.872 219 P CB 0.223 31.912 31.700 -0.019 0.000 0.790 220 E N -1.032 119.152 120.200 -0.027 0.000 2.265 220 E HA -0.107 4.244 4.350 0.002 0.000 0.196 220 E C 1.494 178.017 176.600 -0.129 0.000 0.996 220 E CA 0.675 57.059 56.400 -0.027 0.000 0.832 220 E CB -0.412 29.343 29.700 0.092 0.000 0.756 220 E HN 0.350 nan 8.360 nan 0.000 0.491 221 L N 0.850 121.969 121.223 -0.174 0.000 2.607 221 L HA 0.089 4.431 4.340 0.002 0.000 0.228 221 L C 0.616 177.426 176.870 -0.100 0.000 1.123 221 L CA -0.471 54.254 54.840 -0.191 0.000 0.890 221 L CB -0.226 41.701 42.059 -0.221 0.000 1.103 221 L HN 0.002 nan 8.230 nan 0.000 0.468 222 N N 1.153 119.810 118.700 -0.072 0.000 2.411 222 N HA 0.110 4.851 4.740 0.002 0.000 0.265 222 N C 1.189 176.674 175.510 -0.041 0.000 1.266 222 N CA 1.351 54.371 53.050 -0.050 0.000 0.889 222 N CB 0.568 39.031 38.487 -0.040 0.000 1.069 222 N HN 0.302 nan 8.380 nan 0.000 0.476 223 G N 3.077 111.855 108.800 -0.037 0.000 2.179 223 G HA2 -0.298 3.664 3.960 0.002 0.000 0.260 223 G HA3 -0.298 3.664 3.960 0.002 0.000 0.260 223 G C 0.616 175.501 174.900 -0.025 0.000 0.977 223 G CA 0.578 45.661 45.100 -0.028 0.000 0.641 223 G HN 0.656 nan 8.290 nan 0.000 0.533 224 K N -0.666 119.714 120.400 -0.033 0.000 2.374 224 K HA 0.520 4.841 4.320 0.002 0.000 0.202 224 K C 0.382 176.971 176.600 -0.018 0.000 1.040 224 K CA 0.142 56.415 56.287 -0.024 0.000 1.085 224 K CB 0.769 33.246 32.500 -0.039 0.000 0.873 224 K HN 0.380 nan 8.250 nan 0.000 0.539 225 L N -0.222 120.987 121.223 -0.024 0.000 2.445 225 L HA 0.462 4.803 4.340 0.002 0.000 0.262 225 L C -0.537 176.319 176.870 -0.022 0.000 0.974 225 L CA -0.687 54.142 54.840 -0.019 0.000 0.822 225 L CB 2.492 44.534 42.059 -0.027 0.000 1.339 225 L HN -0.173 nan 8.230 nan 0.000 0.409 226 T N 0.360 114.903 114.554 -0.018 0.000 2.700 226 T HA 0.824 5.175 4.350 0.002 0.000 0.307 226 T C -1.112 173.572 174.700 -0.026 0.000 1.580 226 T CA 0.201 62.286 62.100 -0.026 0.000 0.992 226 T CB 2.044 70.897 68.868 -0.025 0.000 1.577 226 T HN 1.027 nan 8.240 nan 0.000 0.496 227 G N 0.727 109.503 108.800 -0.039 0.000 2.340 227 G HA2 0.592 4.553 3.960 0.002 0.000 0.299 227 G HA3 0.592 4.553 3.960 0.002 0.000 0.299 227 G C -1.565 173.290 174.900 -0.075 0.000 1.291 227 G CA -0.092 44.980 45.100 -0.047 0.000 0.841 227 G HN 1.076 nan 8.290 nan 0.000 0.500 228 M N -1.544 117.993 119.600 -0.105 0.000 3.223 228 M HA 0.984 5.465 4.480 0.002 0.000 0.282 228 M C -0.404 175.778 176.300 -0.197 0.000 1.346 228 M CA -0.739 54.462 55.300 -0.166 0.000 0.789 228 M CB 1.298 33.764 32.600 -0.224 0.000 1.724 228 M HN 1.938 nan 8.290 nan 0.000 0.447 229 A N -0.210 122.441 122.820 -0.282 0.000 2.569 229 A HA 0.923 5.244 4.320 0.002 0.000 0.290 229 A C -2.037 175.313 177.584 -0.390 0.000 1.136 229 A CA -0.579 51.323 52.037 -0.224 0.000 0.710 229 A CB 1.345 20.298 19.000 -0.078 0.000 1.303 229 A HN 0.688 nan 8.150 nan 0.000 0.413 230 F N 0.689 120.662 119.950 0.038 0.000 2.539 230 F HA 0.487 5.015 4.527 0.001 0.000 0.328 230 F C 0.465 176.300 175.800 0.059 0.000 1.148 230 F CA -0.280 57.740 58.000 0.034 0.000 0.940 230 F CB 2.102 41.116 39.000 0.023 0.000 1.194 230 F HN 0.529 nan 8.300 nan 0.000 0.438 231 R N 2.822 123.456 120.500 0.224 0.000 2.265 231 R HA 0.702 5.043 4.340 0.002 0.000 0.314 231 R C -0.694 175.694 176.300 0.147 0.000 1.053 231 R CA -0.731 55.471 56.100 0.171 0.000 0.931 231 R CB 1.369 31.736 30.300 0.112 0.000 1.024 231 R HN 0.477 nan 8.270 nan 0.000 0.457 232 V N -0.062 119.923 119.914 0.117 0.000 2.960 232 V HA 0.532 4.653 4.120 0.002 0.000 0.315 232 V C -2.326 173.799 176.094 0.053 0.000 1.087 232 V CA -2.619 59.725 62.300 0.073 0.000 0.982 232 V CB 2.017 33.873 31.823 0.055 0.000 1.039 232 V HN 0.670 nan 8.190 nan 0.000 0.437 233 P HA 0.156 nan 4.420 nan 0.000 0.232 233 P C 0.016 177.324 177.300 0.013 0.000 1.738 233 P CA 0.420 63.534 63.100 0.024 0.000 0.948 233 P CB -0.934 30.776 31.700 0.017 0.000 1.943 234 T N -2.206 112.356 114.554 0.013 0.000 2.863 234 T HA 0.432 4.783 4.350 0.002 0.000 0.285 234 T C -1.781 172.912 174.700 -0.012 0.000 1.009 234 T CA -2.244 59.855 62.100 -0.003 0.000 0.989 234 T CB 2.192 71.060 68.868 0.000 0.000 1.004 234 T HN -0.140 nan 8.240 nan 0.000 0.455 235 P HA -0.005 nan 4.420 nan 0.000 0.217 235 P C 0.170 177.440 177.300 -0.050 0.000 1.150 235 P CA 0.995 64.072 63.100 -0.039 0.000 0.832 235 P CB 0.100 31.763 31.700 -0.061 0.000 0.787 236 N N -2.396 116.262 118.700 -0.069 0.000 2.961 236 N HA 0.353 5.094 4.740 0.002 0.000 0.245 236 N C -1.932 173.529 175.510 -0.081 0.000 1.404 236 N CA -0.461 52.544 53.050 -0.076 0.000 0.880 236 N CB 1.264 39.696 38.487 -0.090 0.000 1.461 236 N HN -0.252 nan 8.380 nan 0.000 0.510 237 V N 0.136 119.984 119.914 -0.110 0.000 3.322 237 V HA -0.091 4.030 4.120 0.002 0.000 0.477 237 V C -0.751 175.225 176.094 -0.197 0.000 0.682 237 V CA 0.318 62.556 62.300 -0.103 0.000 2.020 237 V CB -1.510 30.328 31.823 0.026 0.000 2.473 237 V HN 0.780 nan 8.190 nan 0.000 0.500 238 S N 2.544 117.970 115.700 -0.455 0.000 2.709 238 S HA 0.932 5.403 4.470 0.002 0.000 0.302 238 S C -0.482 173.944 174.600 -0.291 0.000 1.127 238 S CA -0.294 57.588 58.200 -0.530 0.000 0.905 238 S CB 2.578 65.129 63.200 -1.081 0.000 1.151 238 S HN 1.682 nan 8.310 nan 0.000 0.510 239 V N 1.250 121.077 119.914 -0.145 0.000 2.808 239 V HA 0.626 4.747 4.120 0.002 0.000 0.308 239 V C -1.308 174.772 176.094 -0.025 0.000 1.099 239 V CA -0.498 61.677 62.300 -0.209 0.000 0.920 239 V CB 1.885 33.181 31.823 -0.878 0.000 1.014 239 V HN 0.673 nan 8.190 nan 0.000 0.425 240 V N 5.286 125.183 119.914 -0.029 0.000 2.509 240 V HA 0.478 4.600 4.120 0.002 0.000 0.284 240 V C -0.373 175.644 176.094 -0.128 0.000 1.047 240 V CA -0.214 62.061 62.300 -0.042 0.000 0.952 240 V CB 1.720 33.495 31.823 -0.080 0.000 0.988 240 V HN 0.942 nan 8.190 nan 0.000 0.469 241 D N 4.894 125.246 120.400 -0.080 0.000 2.446 241 D HA 0.264 4.905 4.640 0.002 0.000 0.251 241 D C -1.022 175.249 176.300 -0.048 0.000 1.137 241 D CA -0.428 53.521 54.000 -0.085 0.000 0.890 241 D CB 1.481 42.245 40.800 -0.062 0.000 1.071 241 D HN 0.331 nan 8.370 nan 0.000 0.528 242 L N 3.523 124.720 121.223 -0.042 0.000 2.265 242 L HA 0.479 4.820 4.340 0.002 0.000 0.289 242 L C -0.631 176.219 176.870 -0.034 0.000 1.033 242 L CA -0.039 54.789 54.840 -0.019 0.000 0.814 242 L CB 1.561 43.624 42.059 0.008 0.000 1.203 242 L HN 0.152 nan 8.230 nan 0.000 0.423 243 T N 5.258 119.786 114.554 -0.044 0.000 2.770 243 T HA 0.539 4.890 4.350 0.002 0.000 0.297 243 T C -0.474 174.209 174.700 -0.029 0.000 0.997 243 T CA -0.359 61.675 62.100 -0.110 0.000 0.949 243 T CB 0.086 68.879 68.868 -0.125 0.000 0.941 243 T HN 0.814 nan 8.240 nan 0.000 0.457 244 C N 2.805 122.093 119.300 -0.021 0.000 2.994 244 C HA 0.826 5.287 4.460 0.002 0.000 0.304 244 C C -0.379 174.740 174.990 0.214 0.000 1.273 244 C CA -1.454 57.627 59.018 0.105 0.000 1.537 244 C CB 1.316 29.113 27.740 0.095 0.000 2.001 244 C HN 0.916 nan 8.230 nan 0.000 0.471 245 R N 1.227 121.896 120.500 0.282 0.000 2.407 245 R HA 0.784 5.125 4.340 0.002 0.000 0.303 245 R C -1.127 175.316 176.300 0.239 0.000 0.981 245 R CA -0.549 55.749 56.100 0.330 0.000 0.905 245 R CB 0.826 31.278 30.300 0.252 0.000 1.099 245 R HN 0.861 nan 8.270 nan 0.000 0.459 246 L N 2.993 124.372 121.223 0.260 0.000 2.334 246 L HA 0.307 4.648 4.340 0.002 0.000 0.275 246 L C 1.298 178.370 176.870 0.337 0.000 1.036 246 L CA -0.408 54.582 54.840 0.251 0.000 0.807 246 L CB 1.842 43.989 42.059 0.146 0.000 1.231 246 L HN 0.793 nan 8.230 nan 0.000 0.438 247 E N 1.693 122.055 120.200 0.270 0.000 2.033 247 E HA -0.073 4.278 4.350 0.002 0.000 0.189 247 E C 0.510 177.288 176.600 0.297 0.000 0.979 247 E CA 0.750 57.289 56.400 0.232 0.000 0.802 247 E CB 0.441 30.238 29.700 0.163 0.000 0.763 247 E HN 0.434 nan 8.360 nan 0.000 0.449 248 K N 0.518 121.073 120.400 0.258 0.000 2.183 248 K HA 0.378 4.699 4.320 0.002 0.000 0.274 248 K C -1.053 175.591 176.600 0.074 0.000 1.009 248 K CA -0.307 56.114 56.287 0.223 0.000 0.888 248 K CB 1.383 34.013 32.500 0.218 0.000 1.078 248 K HN 0.115 nan 8.250 nan 0.000 0.459 249 A N 2.808 125.592 122.820 -0.059 0.000 2.567 249 A HA 0.362 4.683 4.320 0.002 0.000 0.240 249 A C -0.353 177.076 177.584 -0.258 0.000 1.053 249 A CA 0.452 52.238 52.037 -0.420 0.000 0.755 249 A CB -0.069 18.808 19.000 -0.205 0.000 0.978 249 A HN 0.763 nan 8.150 nan 0.000 0.507 250 A N 4.039 126.615 122.820 -0.406 0.000 2.446 250 A HA 0.573 4.894 4.320 0.002 0.000 0.282 250 A C -0.135 177.251 177.584 -0.331 0.000 1.102 250 A CA -0.849 50.883 52.037 -0.509 0.000 0.737 250 A CB 0.711 18.958 19.000 -1.255 0.000 1.212 250 A HN 0.703 nan 8.150 nan 0.000 0.434 251 K N 1.203 121.494 120.400 -0.183 0.000 2.319 251 K HA 0.042 4.364 4.320 0.002 0.000 0.265 251 K C 0.622 177.190 176.600 -0.053 0.000 1.000 251 K CA -0.114 56.132 56.287 -0.069 0.000 0.943 251 K CB 0.426 32.916 32.500 -0.017 0.000 0.950 251 K HN 0.750 nan 8.250 nan 0.000 0.485 252 Y N 1.845 122.101 120.300 -0.074 0.000 2.224 252 Y HA -0.248 4.303 4.550 0.002 0.000 0.289 252 Y C 1.432 177.337 175.900 0.009 0.000 1.146 252 Y CA 1.911 59.992 58.100 -0.032 0.000 1.182 252 Y CB 0.144 38.608 38.460 0.007 0.000 0.983 252 Y HN 0.615 nan 8.280 nan 0.000 0.524 253 D N -0.061 120.384 120.400 0.075 0.000 2.178 253 D HA -0.174 4.467 4.640 0.002 0.000 0.201 253 D C 1.615 177.890 176.300 -0.042 0.000 0.980 253 D CA 1.511 55.531 54.000 0.033 0.000 0.842 253 D CB -0.247 40.590 40.800 0.062 0.000 0.948 253 D HN 0.482 nan 8.370 nan 0.000 0.472 254 D N 0.352 120.720 120.400 -0.053 0.000 2.117 254 D HA -0.064 4.577 4.640 0.002 0.000 0.198 254 D C 2.362 178.652 176.300 -0.016 0.000 0.982 254 D CA 0.314 54.307 54.000 -0.012 0.000 0.828 254 D CB -0.110 40.712 40.800 0.036 0.000 0.967 254 D HN 0.294 nan 8.370 nan 0.000 0.464 255 I N 1.064 121.526 120.570 -0.180 0.000 2.179 255 I HA -0.267 3.904 4.170 0.002 0.000 0.242 255 I C 2.334 178.263 176.117 -0.313 0.000 1.088 255 I CA 1.186 62.354 61.300 -0.220 0.000 1.357 255 I CB -0.129 37.628 38.000 -0.404 0.000 1.051 255 I HN -0.082 nan 8.210 nan 0.000 0.409 256 K N 0.837 121.060 120.400 -0.294 0.000 2.009 256 K HA -0.255 4.066 4.320 0.002 0.000 0.210 256 K C 2.191 178.646 176.600 -0.241 0.000 1.049 256 K CA 1.631 57.849 56.287 -0.116 0.000 0.929 256 K CB -0.237 32.322 32.500 0.098 0.000 0.714 256 K HN 0.167 nan 8.250 nan 0.000 0.440 257 K N 0.990 121.276 120.400 -0.190 0.000 2.044 257 K HA -0.175 4.146 4.320 0.002 0.000 0.210 257 K C 2.011 178.437 176.600 -0.291 0.000 1.049 257 K CA 1.521 57.678 56.287 -0.217 0.000 0.927 257 K CB -0.110 32.319 32.500 -0.119 0.000 0.713 257 K HN -0.052 nan 8.250 nan 0.000 0.443 258 V N 0.648 120.388 119.914 -0.290 0.000 2.407 258 V HA -0.222 3.900 4.120 0.002 0.000 0.248 258 V C 2.262 178.104 176.094 -0.419 0.000 1.055 258 V CA 1.566 63.600 62.300 -0.444 0.000 1.049 258 V CB -0.012 31.460 31.823 -0.584 0.000 0.662 258 V HN 0.204 nan 8.190 nan 0.000 0.455 259 V N -0.177 119.488 119.914 -0.414 0.000 2.379 259 V HA -0.237 3.885 4.120 0.002 0.000 0.245 259 V C 2.349 178.234 176.094 -0.349 0.000 1.044 259 V CA 2.203 64.272 62.300 -0.385 0.000 1.036 259 V CB -0.660 30.779 31.823 -0.641 0.000 0.664 259 V HN 0.564 nan 8.190 nan 0.000 0.453 260 K N 0.052 120.066 120.400 -0.642 0.000 2.032 260 K HA -0.266 4.055 4.320 0.002 0.000 0.209 260 K C 2.250 178.635 176.600 -0.357 0.000 1.048 260 K CA 1.952 57.740 56.287 -0.831 0.000 0.927 260 K CB -0.177 31.609 32.500 -1.190 0.000 0.712 260 K HN 0.486 nan 8.250 nan 0.000 0.441 261 Q N -0.461 119.166 119.800 -0.289 0.000 2.124 261 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 261 Q C 2.072 178.009 176.000 -0.106 0.000 0.977 261 Q CA 1.359 57.062 55.803 -0.168 0.000 0.850 261 Q CB -0.084 28.564 28.738 -0.151 0.000 0.901 261 Q HN 0.471 nan 8.270 nan 0.000 0.429 262 A N 0.794 123.544 122.820 -0.117 0.000 1.930 262 A HA -0.178 4.143 4.320 0.002 0.000 0.217 262 A C 2.194 179.774 177.584 -0.007 0.000 1.175 262 A CA 1.690 53.698 52.037 -0.047 0.000 0.627 262 A CB -0.562 18.409 19.000 -0.049 0.000 0.815 262 A HN 0.452 nan 8.150 nan 0.000 0.443 263 S N -0.167 115.527 115.700 -0.010 0.000 2.453 263 S HA -0.091 4.381 4.470 0.002 0.000 0.231 263 S C 1.321 175.958 174.600 0.061 0.000 1.005 263 S CA 1.227 59.462 58.200 0.058 0.000 0.949 263 S CB -0.319 62.942 63.200 0.102 0.000 0.774 263 S HN 0.687 nan 8.310 nan 0.000 0.510 264 E N 0.665 120.874 120.200 0.015 0.000 2.452 264 E HA 0.246 4.597 4.350 0.002 0.000 0.197 264 E C 1.403 178.015 176.600 0.021 0.000 1.022 264 E CA 0.328 56.741 56.400 0.022 0.000 0.890 264 E CB 0.337 30.033 29.700 -0.007 0.000 0.918 264 E HN 0.661 nan 8.360 nan 0.000 0.496 265 G N 1.740 110.550 108.800 0.016 0.000 2.851 265 G HA2 0.039 4.000 3.960 0.002 0.000 0.208 265 G HA3 0.039 4.000 3.960 0.002 0.000 0.208 265 G C -1.400 173.517 174.900 0.030 0.000 1.894 265 G CA -0.233 44.878 45.100 0.018 0.000 0.732 265 G HN -0.047 nan 8.290 nan 0.000 0.802 266 P HA -0.003 nan 4.420 nan 0.000 0.219 266 P C 1.099 178.430 177.300 0.051 0.000 1.146 266 P CA 1.056 64.179 63.100 0.038 0.000 0.808 266 P CB 0.178 31.898 31.700 0.033 0.000 0.779 267 L N -1.160 120.095 121.223 0.054 0.000 2.872 267 L HA 0.249 4.590 4.340 0.002 0.000 0.245 267 L C 1.120 178.046 176.870 0.093 0.000 1.211 267 L CA -0.542 54.340 54.840 0.070 0.000 1.013 267 L CB -0.130 41.972 42.059 0.072 0.000 1.326 267 L HN -0.120 nan 8.230 nan 0.000 0.525 268 K N 0.844 121.294 120.400 0.083 0.000 2.484 268 K HA 0.154 4.475 4.320 0.002 0.000 0.280 268 K C 1.284 177.947 176.600 0.105 0.000 1.013 268 K CA 1.138 57.491 56.287 0.110 0.000 1.029 268 K CB 0.407 32.954 32.500 0.079 0.000 0.902 268 K HN 0.268 nan 8.250 nan 0.000 0.481 269 G N 3.767 112.667 108.800 0.165 0.000 2.284 269 G HA2 -0.252 3.709 3.960 0.002 0.000 0.247 269 G HA3 -0.252 3.709 3.960 0.002 0.000 0.247 269 G C 0.638 175.539 174.900 0.002 0.000 1.012 269 G CA 0.318 45.408 45.100 -0.016 0.000 0.618 269 G HN 0.543 nan 8.290 nan 0.000 0.521 270 I N -0.519 120.136 120.570 0.141 0.000 2.900 270 I HA 0.395 4.567 4.170 0.002 0.000 0.251 270 I C 1.024 177.294 176.117 0.255 0.000 1.102 270 I CA 0.436 61.820 61.300 0.140 0.000 1.457 270 I CB -0.752 37.293 38.000 0.076 0.000 1.285 270 I HN 0.247 nan 8.210 nan 0.000 0.459 271 L N 1.593 122.956 121.223 0.232 0.000 2.287 271 L HA 0.705 5.046 4.340 0.002 0.000 0.287 271 L C 0.118 177.098 176.870 0.183 0.000 1.022 271 L CA -0.099 54.858 54.840 0.195 0.000 0.814 271 L CB 1.011 43.146 42.059 0.126 0.000 1.217 271 L HN 0.115 nan 8.230 nan 0.000 0.420 272 G N 3.340 112.175 108.800 0.058 0.000 2.488 272 G HA2 0.447 4.408 3.960 0.002 0.000 0.318 272 G HA3 0.447 4.408 3.960 0.002 0.000 0.318 272 G C -2.043 172.945 174.900 0.146 0.000 1.188 272 G CA -0.344 44.670 45.100 -0.142 0.000 0.944 272 G HN 0.617 nan 8.290 nan 0.000 0.495 273 Y N -0.545 119.776 120.300 0.034 0.000 2.433 273 Y HA 0.608 5.159 4.550 0.002 0.000 0.337 273 Y C -0.477 175.511 175.900 0.147 0.000 1.026 273 Y CA -0.662 57.527 58.100 0.148 0.000 1.037 273 Y CB 2.445 40.968 38.460 0.105 0.000 1.245 273 Y HN 0.791 nan 8.280 nan 0.000 0.443 274 T N 4.009 118.290 114.554 -0.456 0.000 2.894 274 T HA 0.387 4.738 4.350 0.002 0.000 0.309 274 T C -0.567 173.901 174.700 -0.387 0.000 1.208 274 T CA -0.432 61.507 62.100 -0.268 0.000 1.016 274 T CB 1.653 70.514 68.868 -0.010 0.000 1.192 274 T HN 0.847 nan 8.240 nan 0.000 0.491 275 E N 0.977 121.079 120.200 -0.163 0.000 2.601 275 E HA 0.168 4.519 4.350 0.002 0.000 0.219 275 E C -0.676 175.913 176.600 -0.018 0.000 0.964 275 E CA -0.417 55.939 56.400 -0.073 0.000 1.050 275 E CB 0.598 30.316 29.700 0.030 0.000 1.068 275 E HN 0.536 nan 8.360 nan 0.000 0.496 276 D N 1.756 122.142 120.400 -0.024 0.000 2.360 276 D HA 0.026 4.667 4.640 0.002 0.000 0.242 276 D C 0.524 176.814 176.300 -0.018 0.000 1.184 276 D CA 0.173 54.159 54.000 -0.023 0.000 0.930 276 D CB 0.656 41.427 40.800 -0.048 0.000 1.161 276 D HN -0.144 nan 8.370 nan 0.000 0.447 277 Q N 0.888 120.673 119.800 -0.025 0.000 3.184 277 Q HA 0.141 4.482 4.340 0.002 0.000 0.288 277 Q C -0.142 175.829 176.000 -0.047 0.000 1.412 277 Q CA -0.213 55.579 55.803 -0.018 0.000 0.991 277 Q CB -0.672 28.054 28.738 -0.020 0.000 1.688 277 Q HN 0.283 nan 8.270 nan 0.000 0.554 278 V N -1.260 118.624 119.914 -0.049 0.000 2.953 278 V HA 0.677 4.798 4.120 0.002 0.000 0.304 278 V C 0.539 176.543 176.094 -0.149 0.000 1.073 278 V CA -0.793 61.415 62.300 -0.153 0.000 1.064 278 V CB 1.324 33.021 31.823 -0.209 0.000 1.047 278 V HN 0.197 nan 8.190 nan 0.000 0.478 279 V N -0.094 119.635 119.914 -0.308 0.000 3.141 279 V HA 0.632 4.753 4.120 0.002 0.000 0.312 279 V C 1.327 177.059 176.094 -0.604 0.000 1.157 279 V CA 0.040 62.152 62.300 -0.313 0.000 1.041 279 V CB 0.881 32.616 31.823 -0.146 0.000 1.071 279 V HN 1.318 nan 8.190 nan 0.000 0.441 280 S N -0.337 115.035 115.700 -0.546 0.000 2.372 280 S HA -0.258 4.213 4.470 0.002 0.000 0.227 280 S C 1.683 176.155 174.600 -0.214 0.000 1.044 280 S CA 2.129 60.089 58.200 -0.400 0.000 1.050 280 S CB -1.412 61.800 63.200 0.019 0.000 0.901 280 S HN 0.979 nan 8.310 nan 0.000 0.447 281 C N 2.245 121.429 119.300 -0.193 0.000 2.409 281 C HA -0.018 4.443 4.460 0.002 0.000 0.284 281 C C 2.146 176.984 174.990 -0.253 0.000 1.354 281 C CA 0.588 59.500 59.018 -0.176 0.000 1.787 281 C CB -1.513 26.138 27.740 -0.149 0.000 1.900 281 C HN 0.571 nan 8.230 nan 0.000 0.520 282 D N -0.063 120.095 120.400 -0.404 0.000 2.378 282 D HA -0.034 4.608 4.640 0.002 0.000 0.222 282 D C 0.990 176.804 176.300 -0.809 0.000 0.980 282 D CA 0.989 54.630 54.000 -0.599 0.000 0.907 282 D CB -0.137 40.214 40.800 -0.749 0.000 0.899 282 D HN 0.490 nan 8.370 nan 0.000 0.527 283 F N -0.095 119.715 119.950 -0.234 0.000 2.661 283 F HA 0.165 4.693 4.527 0.001 0.000 0.306 283 F C 0.733 176.490 175.800 -0.072 0.000 1.094 283 F CA -0.899 57.025 58.000 -0.126 0.000 1.254 283 F CB -0.213 38.719 39.000 -0.115 0.000 1.040 283 F HN -0.299 nan 8.300 nan 0.000 0.562 284 N N 0.391 119.072 118.700 -0.032 0.000 2.468 284 N HA 0.055 4.796 4.740 0.002 0.000 0.265 284 N C 0.750 176.198 175.510 -0.103 0.000 1.199 284 N CA 0.900 53.913 53.050 -0.061 0.000 0.928 284 N CB 0.376 38.778 38.487 -0.140 0.000 1.059 284 N HN 0.131 nan 8.380 nan 0.000 0.467 285 S N 0.324 115.940 115.700 -0.140 0.000 3.382 285 S HA -0.205 4.266 4.470 0.002 0.000 0.293 285 S C -0.490 174.028 174.600 -0.137 0.000 1.262 285 S CA 0.771 58.616 58.200 -0.591 0.000 0.969 285 S CB -1.619 61.176 63.200 -0.675 0.000 1.136 285 S HN 0.849 nan 8.310 nan 0.000 0.635 286 D N 2.065 122.543 120.400 0.130 0.000 2.312 286 D HA 0.269 4.910 4.640 0.002 0.000 0.252 286 D C 1.374 177.895 176.300 0.367 0.000 1.150 286 D CA 0.707 54.871 54.000 0.274 0.000 0.870 286 D CB 1.236 42.272 40.800 0.393 0.000 1.153 286 D HN 0.393 nan 8.370 nan 0.000 0.457 287 T N 0.600 115.328 114.554 0.289 0.000 3.148 287 T HA -0.019 4.332 4.350 0.002 0.000 0.253 287 T C 1.028 175.765 174.700 0.063 0.000 1.134 287 T CA 0.174 62.381 62.100 0.179 0.000 1.051 287 T CB -0.204 68.698 68.868 0.057 0.000 0.959 287 T HN 0.385 nan 8.240 nan 0.000 0.525 288 H N 1.152 120.342 119.070 0.200 0.000 2.679 288 H HA 0.256 4.813 4.556 0.002 0.000 0.369 288 H C 0.929 176.363 175.328 0.176 0.000 1.178 288 H CA 0.090 56.241 56.048 0.172 0.000 1.419 288 H CB 1.304 31.183 29.762 0.194 0.000 1.458 288 H HN 0.209 nan 8.280 nan 0.000 0.605 289 S N 0.515 116.365 115.700 0.250 0.000 2.458 289 S HA -0.010 4.462 4.470 0.002 0.000 0.223 289 S C 0.725 175.431 174.600 0.177 0.000 1.019 289 S CA 0.257 58.572 58.200 0.192 0.000 0.937 289 S CB 0.365 63.636 63.200 0.118 0.000 0.788 289 S HN 0.594 nan 8.310 nan 0.000 0.511 290 S N 0.452 116.270 115.700 0.196 0.000 2.563 290 S HA 0.447 4.918 4.470 0.002 0.000 0.279 290 S C -1.530 173.154 174.600 0.140 0.000 1.155 290 S CA -0.529 57.752 58.200 0.133 0.000 0.928 290 S CB 1.556 64.795 63.200 0.065 0.000 1.107 290 S HN 0.002 nan 8.310 nan 0.000 0.462 291 T N 4.778 119.382 114.554 0.083 0.000 2.892 291 T HA 0.360 4.711 4.350 0.002 0.000 0.311 291 T C -0.698 174.071 174.700 0.114 0.000 1.033 291 T CA -0.268 61.872 62.100 0.067 0.000 0.991 291 T CB 0.154 69.021 68.868 -0.001 0.000 0.981 291 T HN 0.541 nan 8.240 nan 0.000 0.457 292 F N 3.809 123.778 119.950 0.032 0.000 2.578 292 F HA 0.177 4.706 4.527 0.002 0.000 0.381 292 F C 0.601 176.394 175.800 -0.012 0.000 1.069 292 F CA -0.266 57.747 58.000 0.022 0.000 1.231 292 F CB 0.450 39.508 39.000 0.096 0.000 1.086 292 F HN 0.381 nan 8.300 nan 0.000 0.564 293 D N 5.890 125.940 120.400 -0.583 0.000 2.473 293 D HA 0.302 4.944 4.640 0.002 0.000 0.226 293 D C 0.733 176.660 176.300 -0.621 0.000 1.089 293 D CA 0.200 53.999 54.000 -0.336 0.000 0.883 293 D CB 1.347 42.133 40.800 -0.022 0.000 1.029 293 D HN 0.722 nan 8.370 nan 0.000 0.517 294 A N 3.233 125.798 122.820 -0.424 0.000 1.865 294 A HA -0.103 4.218 4.320 0.002 0.000 0.217 294 A C 2.020 179.653 177.584 0.082 0.000 1.191 294 A CA 1.893 53.892 52.037 -0.065 0.000 0.623 294 A CB -0.884 18.183 19.000 0.112 0.000 0.826 294 A HN 0.579 nan 8.150 nan 0.000 0.444 295 G N -1.155 107.657 108.800 0.020 0.000 2.471 295 G HA2 0.101 4.063 3.960 0.002 0.000 0.219 295 G HA3 0.101 4.063 3.960 0.002 0.000 0.219 295 G C 1.546 176.431 174.900 -0.025 0.000 1.125 295 G CA 1.280 46.393 45.100 0.022 0.000 0.775 295 G HN 0.820 nan 8.290 nan 0.000 0.548 296 A N 0.482 123.273 122.820 -0.048 0.000 1.970 296 A HA 0.446 4.767 4.320 0.002 0.000 0.216 296 A C 1.794 179.311 177.584 -0.112 0.000 1.170 296 A CA 1.093 53.092 52.037 -0.064 0.000 0.645 296 A CB -0.555 18.415 19.000 -0.049 0.000 0.816 296 A HN 0.534 nan 8.150 nan 0.000 0.447 297 G N -1.084 107.649 108.800 -0.112 0.000 2.634 297 G HA2 0.462 4.423 3.960 0.002 0.000 0.255 297 G HA3 0.462 4.423 3.960 0.002 0.000 0.255 297 G C -0.483 174.275 174.900 -0.236 0.000 1.205 297 G CA -0.030 45.020 45.100 -0.083 0.000 0.884 297 G HN 0.598 nan 8.290 nan 0.000 0.549 298 I N -0.907 119.526 120.570 -0.229 0.000 2.842 298 I HA 0.617 4.789 4.170 0.002 0.000 0.297 298 I C -0.633 175.355 176.117 -0.214 0.000 1.380 298 I CA -0.991 60.108 61.300 -0.335 0.000 1.018 298 I CB 2.041 39.913 38.000 -0.213 0.000 1.311 298 I HN 0.752 nan 8.210 nan 0.000 0.439 299 A N 5.316 128.008 122.820 -0.213 0.000 2.340 299 A HA 0.594 4.915 4.320 0.002 0.000 0.331 299 A C -0.289 177.267 177.584 -0.046 0.000 1.140 299 A CA -0.536 51.458 52.037 -0.072 0.000 0.801 299 A CB 1.651 20.666 19.000 0.026 0.000 1.234 299 A HN 0.820 nan 8.150 nan 0.000 0.469 300 L N 1.510 122.740 121.223 0.012 0.000 2.221 300 L HA 0.258 4.600 4.340 0.002 0.000 0.202 300 L C 0.688 177.615 176.870 0.094 0.000 1.074 300 L CA 1.571 56.458 54.840 0.079 0.000 0.795 300 L CB -0.329 41.859 42.059 0.216 0.000 0.960 300 L HN 0.929 nan 8.230 nan 0.000 0.458 301 N N -3.259 115.513 118.700 0.121 0.000 3.106 301 N HA 0.061 4.802 4.740 0.002 0.000 0.253 301 N C -0.753 174.802 175.510 0.075 0.000 1.506 301 N CA -0.378 52.734 53.050 0.104 0.000 0.876 301 N CB 0.212 38.781 38.487 0.137 0.000 1.452 301 N HN -0.248 nan 8.380 nan 0.000 0.542 302 D N -0.550 119.863 120.400 0.022 0.000 2.384 302 D HA -0.081 4.561 4.640 0.002 0.000 0.222 302 D C 0.435 176.557 176.300 -0.297 0.000 0.976 302 D CA 1.236 55.152 54.000 -0.140 0.000 0.915 302 D CB -0.137 40.542 40.800 -0.202 0.000 0.896 302 D HN 0.428 nan 8.370 nan 0.000 0.523 303 H N -2.143 116.973 119.070 0.077 0.000 3.233 303 H HA 0.124 4.681 4.556 0.002 0.000 0.263 303 H C -0.458 175.004 175.328 0.223 0.000 1.168 303 H CA -0.206 55.904 56.048 0.104 0.000 1.159 303 H CB 1.025 30.837 29.762 0.082 0.000 1.593 303 H HN -0.021 nan 8.280 nan 0.000 0.580 304 F N 2.014 122.021 119.950 0.096 0.000 2.577 304 F HA 0.466 4.994 4.527 0.002 0.000 0.344 304 F C -1.082 174.748 175.800 0.050 0.000 1.145 304 F CA -1.212 56.830 58.000 0.071 0.000 0.996 304 F CB 1.139 40.178 39.000 0.064 0.000 1.248 304 F HN -0.238 nan 8.300 nan 0.000 0.447 305 V N 5.890 125.696 119.914 -0.180 0.000 3.078 305 V HA 0.583 4.704 4.120 0.002 0.000 0.311 305 V C -1.626 174.338 176.094 -0.215 0.000 1.138 305 V CA -0.815 61.390 62.300 -0.159 0.000 1.007 305 V CB 2.380 34.216 31.823 0.023 0.000 1.045 305 V HN 0.698 nan 8.190 nan 0.000 0.432 306 K N 5.042 125.360 120.400 -0.136 0.000 2.425 306 K HA 0.622 4.943 4.320 0.002 0.000 0.259 306 K C -1.663 174.937 176.600 0.000 0.000 0.978 306 K CA -0.575 55.645 56.287 -0.112 0.000 0.883 306 K CB 1.108 33.518 32.500 -0.149 0.000 1.110 306 K HN 0.707 nan 8.250 nan 0.000 0.436 307 L N 5.433 126.674 121.223 0.029 0.000 2.317 307 L HA 0.502 4.844 4.340 0.002 0.000 0.281 307 L C -0.346 176.493 176.870 -0.052 0.000 1.024 307 L CA -1.179 53.715 54.840 0.090 0.000 0.810 307 L CB 1.398 43.603 42.059 0.243 0.000 1.240 307 L HN 0.493 nan 8.230 nan 0.000 0.427 308 I N 2.027 122.475 120.570 -0.203 0.000 2.378 308 I HA 0.408 4.579 4.170 0.002 0.000 0.291 308 I C -0.053 175.831 176.117 -0.388 0.000 0.992 308 I CA -0.133 60.973 61.300 -0.324 0.000 1.154 308 I CB 1.570 39.342 38.000 -0.379 0.000 1.315 308 I HN 0.511 nan 8.210 nan 0.000 0.448 309 S N 5.807 121.299 115.700 -0.347 0.000 2.575 309 S HA 0.594 5.065 4.470 0.002 0.000 0.278 309 S C -1.442 172.988 174.600 -0.283 0.000 1.139 309 S CA -0.511 57.547 58.200 -0.237 0.000 0.954 309 S CB 0.804 63.989 63.200 -0.024 0.000 1.054 309 S HN 0.402 nan 8.310 nan 0.000 0.483 310 W N 3.955 125.105 121.300 -0.249 0.000 2.375 310 W HA 0.628 5.288 4.660 0.001 0.000 0.336 310 W C -0.467 176.003 176.519 -0.081 0.000 1.160 310 W CA -0.313 56.828 57.345 -0.338 0.000 1.266 310 W CB 0.725 29.502 29.460 -1.139 0.000 1.195 310 W HN 0.659 nan 8.180 nan 0.000 0.599 311 Y N -0.482 119.849 120.300 0.051 0.000 2.390 311 Y HA 0.232 4.784 4.550 0.003 0.000 0.324 311 Y C -1.083 174.898 175.900 0.135 0.000 1.151 311 Y CA -2.293 55.860 58.100 0.088 0.000 1.053 311 Y CB 0.509 39.018 38.460 0.082 0.000 1.277 311 Y HN 0.386 nan 8.280 nan 0.000 0.432 312 D N 4.609 125.146 120.400 0.228 0.000 2.383 312 D HA 0.006 4.647 4.640 0.002 0.000 0.245 312 D C 0.691 177.099 176.300 0.181 0.000 1.263 312 D CA 0.221 54.323 54.000 0.171 0.000 0.936 312 D CB 0.517 41.489 40.800 0.287 0.000 1.053 312 D HN 0.851 nan 8.370 nan 0.000 0.507 313 N N 3.497 122.179 118.700 -0.031 0.000 2.258 313 N HA -0.219 4.522 4.740 0.002 0.000 0.187 313 N C 0.792 176.432 175.510 0.216 0.000 1.012 313 N CA 1.102 54.206 53.050 0.090 0.000 0.870 313 N CB 0.062 38.480 38.487 -0.115 0.000 0.977 313 N HN 0.583 nan 8.380 nan 0.000 0.434 314 E N -0.290 120.049 120.200 0.232 0.000 2.065 314 E HA 0.039 4.390 4.350 0.002 0.000 0.191 314 E C 1.451 178.213 176.600 0.270 0.000 0.960 314 E CA 0.314 56.874 56.400 0.268 0.000 0.824 314 E CB -0.209 29.699 29.700 0.346 0.000 0.793 314 E HN 0.136 nan 8.360 nan 0.000 0.459 315 F N 1.533 121.525 119.950 0.070 0.000 2.113 315 F HA -0.031 4.497 4.527 0.001 0.000 0.297 315 F C 2.277 178.115 175.800 0.063 0.000 1.103 315 F CA 1.611 59.601 58.000 -0.016 0.000 1.248 315 F CB -0.682 38.292 39.000 -0.044 0.000 0.999 315 F HN 0.033 nan 8.300 nan 0.000 0.475 316 G N -1.418 107.562 108.800 0.300 0.000 2.433 316 G HA2 -0.364 3.597 3.960 0.002 0.000 0.216 316 G HA3 -0.364 3.597 3.960 0.002 0.000 0.216 316 G C 1.627 176.615 174.900 0.147 0.000 1.186 316 G CA 1.019 46.252 45.100 0.223 0.000 0.779 316 G HN 0.414 nan 8.290 nan 0.000 0.543 317 Y N 2.012 122.372 120.300 0.101 0.000 2.128 317 Y HA -0.169 4.382 4.550 0.002 0.000 0.284 317 Y C 3.170 179.066 175.900 -0.007 0.000 1.154 317 Y CA 1.882 60.019 58.100 0.062 0.000 1.149 317 Y CB -0.326 38.194 38.460 0.100 0.000 0.976 317 Y HN 0.227 nan 8.280 nan 0.000 0.505 318 S N 0.381 116.074 115.700 -0.011 0.000 2.383 318 S HA -0.199 4.272 4.470 0.002 0.000 0.229 318 S C 1.765 176.220 174.600 -0.243 0.000 1.030 318 S CA 1.324 59.435 58.200 -0.149 0.000 1.002 318 S CB -0.367 62.736 63.200 -0.162 0.000 0.829 318 S HN 0.575 nan 8.310 nan 0.000 0.467 319 N N 0.660 119.215 118.700 -0.243 0.000 2.270 319 N HA 0.032 4.773 4.740 0.002 0.000 0.181 319 N C 1.701 177.091 175.510 -0.200 0.000 1.016 319 N CA 0.535 53.452 53.050 -0.222 0.000 0.870 319 N CB -0.029 38.340 38.487 -0.196 0.000 0.979 319 N HN 0.213 nan 8.380 nan 0.000 0.431 320 R N 0.915 121.280 120.500 -0.224 0.000 2.115 320 R HA 0.017 4.358 4.340 0.002 0.000 0.230 320 R C 2.197 178.322 176.300 -0.290 0.000 1.111 320 R CA 0.388 56.346 56.100 -0.238 0.000 0.976 320 R CB -0.994 29.170 30.300 -0.227 0.000 0.870 320 R HN 0.094 nan 8.270 nan 0.000 0.445 321 V N 0.594 120.281 119.914 -0.378 0.000 2.343 321 V HA -0.196 3.925 4.120 0.002 0.000 0.247 321 V C 2.518 178.490 176.094 -0.203 0.000 1.051 321 V CA 1.521 63.633 62.300 -0.313 0.000 1.036 321 V CB -0.438 31.206 31.823 -0.298 0.000 0.654 321 V HN 0.016 nan 8.190 nan 0.000 0.451 322 V N 0.076 119.883 119.914 -0.179 0.000 2.358 322 V HA -0.221 3.900 4.120 0.002 0.000 0.246 322 V C 2.268 178.287 176.094 -0.125 0.000 1.047 322 V CA 2.099 64.320 62.300 -0.131 0.000 1.035 322 V CB -0.658 31.093 31.823 -0.121 0.000 0.658 322 V HN 0.558 nan 8.190 nan 0.000 0.452 323 D N -0.101 120.211 120.400 -0.146 0.000 2.144 323 D HA -0.149 4.492 4.640 0.002 0.000 0.199 323 D C 1.951 178.160 176.300 -0.151 0.000 0.984 323 D CA 1.071 54.986 54.000 -0.142 0.000 0.834 323 D CB -0.220 40.481 40.800 -0.165 0.000 0.955 323 D HN 0.348 nan 8.370 nan 0.000 0.465 324 L N 0.324 121.438 121.223 -0.181 0.000 2.056 324 L HA -0.071 4.270 4.340 0.002 0.000 0.207 324 L C 2.203 178.952 176.870 -0.201 0.000 1.078 324 L CA 1.465 56.186 54.840 -0.199 0.000 0.749 324 L CB -0.433 41.502 42.059 -0.207 0.000 0.901 324 L HN -0.048 nan 8.230 nan 0.000 0.433 325 M N -1.947 117.554 119.600 -0.166 0.000 2.175 325 M HA -0.176 4.306 4.480 0.002 0.000 0.264 325 M C 2.080 178.380 176.300 0.001 0.000 1.063 325 M CA 1.319 56.557 55.300 -0.103 0.000 1.119 325 M CB -0.338 32.265 32.600 0.004 0.000 1.377 325 M HN 0.160 nan 8.290 nan 0.000 0.415 326 V N -0.461 119.435 119.914 -0.029 0.000 2.343 326 V HA -0.292 3.829 4.120 0.002 0.000 0.247 326 V C 2.269 178.357 176.094 -0.011 0.000 1.051 326 V CA 2.355 64.646 62.300 -0.015 0.000 1.036 326 V CB -0.970 30.833 31.823 -0.032 0.000 0.654 326 V HN 0.493 nan 8.190 nan 0.000 0.451 327 H N -0.197 118.801 119.070 -0.120 0.000 2.353 327 H HA -0.155 4.402 4.556 0.002 0.000 0.300 327 H C 2.205 177.451 175.328 -0.136 0.000 1.090 327 H CA 2.246 58.229 56.048 -0.109 0.000 1.327 327 H CB -0.186 29.500 29.762 -0.128 0.000 1.383 327 H HN 0.299 nan 8.280 nan 0.000 0.508 328 M N -0.219 119.187 119.600 -0.324 0.000 2.080 328 M HA -0.163 4.318 4.480 0.002 0.000 0.260 328 M C 2.669 178.932 176.300 -0.062 0.000 1.068 328 M CA 1.651 56.686 55.300 -0.441 0.000 1.109 328 M CB -0.338 31.866 32.600 -0.659 0.000 1.342 328 M HN 0.484 nan 8.290 nan 0.000 0.405 329 A N 0.345 123.216 122.820 0.084 0.000 1.940 329 A HA -0.176 4.145 4.320 0.002 0.000 0.219 329 A C 2.228 179.804 177.584 -0.013 0.000 1.176 329 A CA 2.166 54.253 52.037 0.083 0.000 0.631 329 A CB -0.973 18.041 19.000 0.024 0.000 0.814 329 A HN 0.619 nan 8.150 nan 0.000 0.446 330 S N -1.371 114.287 115.700 -0.070 0.000 2.515 330 S HA -0.005 4.466 4.470 0.002 0.000 0.231 330 S C 1.508 176.056 174.600 -0.087 0.000 0.987 330 S CA 1.059 59.212 58.200 -0.078 0.000 0.936 330 S CB -0.011 63.140 63.200 -0.081 0.000 0.766 330 S HN 0.428 nan 8.310 nan 0.000 0.528 331 K N 0.694 121.038 120.400 -0.093 0.000 2.354 331 K HA 0.309 4.630 4.320 0.002 0.000 0.194 331 K C 0.641 177.254 176.600 0.022 0.000 1.045 331 K CA 0.108 56.371 56.287 -0.040 0.000 1.026 331 K CB -0.058 32.441 32.500 -0.001 0.000 0.866 331 K HN 0.440 nan 8.250 nan 0.000 0.530 332 E N 0.000 120.228 120.200 0.046 0.000 2.725 332 E HA 0.000 4.351 4.350 0.002 0.000 0.291 332 E CA 0.000 56.432 56.400 0.054 0.000 0.976 332 E CB 0.000 29.734 29.700 0.056 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440