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 1qg0_1_A DATA FIRST_RESID 13 DATA SEQUENCE HSKKQDENIV VNKFKPKEPY VGRCLLNTKI TGDDAPGETW HMVFSTEGEV DATA SEQUENCE PYREGQSIGI VPDGIDKNGK PHKLRLYSIA SSAIGDFGDS KTVSLCVKRL DATA SEQUENCE VYTNDAGEVV KGVCSNFLCD LKPGSEVKIT GPVGKEMLMP KDPNATVIML DATA SEQUENCE GTGTGIAPFR SFLWKMFFEK HEDYQFNGLA WLFLGVPTSS SLLYKEEFEK DATA SEQUENCE MKEKAPENFR LDFAVSREQV NDKGEKMYIQ TRMAQYAEEL WELLKKDNTF DATA SEQUENCE VYMCGLKGME KGIDDIMVSL AAKDGIDWIE YKRTLKKAEQ WNVEVY 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.347 175.328 0.032 0.000 0.993 13 H CA 0.000 56.063 56.048 0.024 0.000 1.023 13 H CB 0.000 29.776 29.762 0.023 0.000 1.292 14 S N 0.986 116.694 115.700 0.013 0.000 2.570 14 S HA 0.331 4.802 4.470 0.000 0.000 0.286 14 S C 0.416 175.038 174.600 0.036 0.000 1.099 14 S CA -0.986 57.208 58.200 -0.010 0.000 0.913 14 S CB 1.571 64.752 63.200 -0.032 0.000 1.085 14 S HN 0.591 nan 8.310 nan 0.000 0.480 15 K N 1.548 121.987 120.400 0.065 0.000 2.487 15 K HA 0.175 4.495 4.320 0.000 0.000 0.192 15 K C -0.017 176.580 176.600 -0.005 0.000 1.027 15 K CA 0.456 56.802 56.287 0.099 0.000 1.054 15 K CB 0.056 32.711 32.500 0.260 0.000 0.824 15 K HN 0.315 nan 8.250 nan 0.000 0.510 16 K N 0.960 121.348 120.400 -0.020 0.000 2.328 16 K HA 0.213 4.533 4.320 0.000 0.000 0.246 16 K C -0.618 175.937 176.600 -0.075 0.000 0.955 16 K CA -0.665 55.578 56.287 -0.073 0.000 0.817 16 K CB 1.798 34.283 32.500 -0.025 0.000 1.208 16 K HN -0.075 nan 8.250 nan 0.000 0.432 17 Q N 2.480 122.204 119.800 -0.128 0.000 2.371 17 Q HA -0.059 4.281 4.340 0.000 0.000 0.254 17 Q C -0.302 175.642 176.000 -0.095 0.000 1.264 17 Q CA 0.417 56.141 55.803 -0.132 0.000 0.904 17 Q CB -0.064 28.538 28.738 -0.227 0.000 1.507 17 Q HN 0.514 nan 8.270 nan 0.000 0.495 18 D N -0.348 120.018 120.400 -0.057 0.000 2.516 18 D HA -0.023 4.617 4.640 0.000 0.000 0.241 18 D C -0.192 176.092 176.300 -0.027 0.000 1.246 18 D CA -0.239 53.739 54.000 -0.037 0.000 0.808 18 D CB 0.222 41.011 40.800 -0.019 0.000 1.147 18 D HN 0.132 nan 8.370 nan 0.000 0.527 19 E N 1.818 122.001 120.200 -0.028 0.000 2.341 19 E HA 0.176 4.526 4.350 0.000 0.000 0.256 19 E C -0.180 176.406 176.600 -0.023 0.000 1.125 19 E CA 0.370 56.760 56.400 -0.017 0.000 0.939 19 E CB -0.497 29.196 29.700 -0.011 0.000 0.991 19 E HN 0.098 nan 8.360 nan 0.000 0.458 20 N N 2.457 121.148 118.700 -0.016 0.000 2.995 20 N HA -0.161 4.580 4.740 0.000 0.000 0.247 20 N C -0.892 174.606 175.510 -0.021 0.000 1.129 20 N CA 0.557 53.596 53.050 -0.018 0.000 0.721 20 N CB -2.108 36.366 38.487 -0.022 0.000 1.079 20 N HN 0.344 nan 8.380 nan 0.000 0.553 21 I N -0.944 119.617 120.570 -0.016 0.000 2.662 21 I HA 0.146 4.316 4.170 0.000 0.000 0.285 21 I C 0.911 177.026 176.117 -0.003 0.000 1.161 21 I CA -0.476 60.818 61.300 -0.010 0.000 1.415 21 I CB 0.178 38.178 38.000 -0.001 0.000 1.385 21 I HN -0.108 nan 8.210 nan 0.000 0.552 22 V N 7.065 126.979 119.914 -0.000 0.000 2.498 22 V HA 0.561 4.681 4.120 0.000 0.000 0.279 22 V C 0.315 176.423 176.094 0.023 0.000 1.048 22 V CA -0.429 61.873 62.300 0.003 0.000 0.967 22 V CB 1.478 33.301 31.823 0.001 0.000 0.988 22 V HN 0.624 nan 8.190 nan 0.000 0.473 23 V N 3.728 123.653 119.914 0.019 0.000 2.932 23 V HA 0.426 4.546 4.120 0.000 0.000 0.307 23 V C 0.092 176.202 176.094 0.027 0.000 1.147 23 V CA -1.022 61.298 62.300 0.033 0.000 0.951 23 V CB 1.989 33.828 31.823 0.027 0.000 1.031 23 V HN 0.982 nan 8.190 nan 0.000 0.426 24 N N 1.426 120.154 118.700 0.048 0.000 2.721 24 N HA -0.242 4.498 4.740 0.000 0.000 0.249 24 N C 1.243 176.764 175.510 0.018 0.000 1.072 24 N CA 1.058 54.136 53.050 0.047 0.000 0.710 24 N CB -0.624 37.880 38.487 0.027 0.000 0.993 24 N HN 0.802 nan 8.380 nan 0.000 0.547 25 K N -0.194 120.211 120.400 0.009 0.000 2.057 25 K HA -0.051 4.269 4.320 0.000 0.000 0.207 25 K C -0.275 176.133 176.600 -0.320 0.000 1.049 25 K CA 1.081 57.263 56.287 -0.174 0.000 0.931 25 K CB 0.127 32.489 32.500 -0.230 0.000 0.714 25 K HN 0.228 nan 8.250 nan 0.000 0.440 26 F N 1.296 121.269 119.950 0.039 0.000 2.444 26 F HA 0.354 4.882 4.527 0.000 0.000 0.342 26 F C -0.232 175.594 175.800 0.044 0.000 1.121 26 F CA -1.057 56.976 58.000 0.056 0.000 0.997 26 F CB 1.745 40.801 39.000 0.093 0.000 1.130 26 F HN -0.302 nan 8.300 nan 0.000 0.454 27 K N 4.640 125.147 120.400 0.178 0.000 2.098 27 K HA 0.348 4.668 4.320 0.000 0.000 0.258 27 K C -1.734 174.930 176.600 0.107 0.000 0.973 27 K CA -1.926 54.427 56.287 0.111 0.000 0.898 27 K CB 0.857 33.393 32.500 0.060 0.000 1.057 27 K HN 0.166 nan 8.250 nan 0.000 0.447 28 P HA -0.209 nan 4.420 nan 0.000 0.223 28 P C 0.003 177.325 177.300 0.037 0.000 1.144 28 P CA 1.204 64.335 63.100 0.052 0.000 0.783 28 P CB 0.372 32.095 31.700 0.037 0.000 0.771 29 K N -0.026 120.397 120.400 0.038 0.000 2.167 29 K HA 0.021 4.342 4.320 0.000 0.000 0.203 29 K C 1.139 177.756 176.600 0.030 0.000 1.052 29 K CA 0.761 57.063 56.287 0.025 0.000 0.956 29 K CB 0.027 32.539 32.500 0.022 0.000 0.735 29 K HN 0.285 nan 8.250 nan 0.000 0.451 30 E N 1.008 121.241 120.200 0.056 0.000 2.768 30 E HA 0.180 4.530 4.350 0.000 0.000 0.290 30 E C -2.666 174.012 176.600 0.130 0.000 1.100 30 E CA -1.433 55.008 56.400 0.068 0.000 0.768 30 E CB 2.069 31.808 29.700 0.064 0.000 1.501 30 E HN -0.021 nan 8.360 nan 0.000 0.384 31 P HA 0.110 nan 4.420 nan 0.000 0.279 31 P C -0.725 176.627 177.300 0.086 0.000 1.276 31 P CA -0.524 62.654 63.100 0.130 0.000 0.801 31 P CB 0.900 32.627 31.700 0.046 0.000 1.127 32 Y N 0.736 120.938 120.300 -0.164 0.000 2.365 32 Y HA 0.280 4.830 4.550 0.000 0.000 0.340 32 Y C -0.468 175.287 175.900 -0.241 0.000 1.016 32 Y CA -0.239 57.640 58.100 -0.368 0.000 1.196 32 Y CB 0.385 38.180 38.460 -1.107 0.000 1.167 32 Y HN -0.017 nan 8.280 nan 0.000 0.509 33 V N 7.906 127.338 119.914 -0.804 0.000 2.368 33 V HA 0.503 4.623 4.120 0.000 0.000 0.266 33 V C 0.659 176.344 176.094 -0.682 0.000 1.045 33 V CA 0.153 62.119 62.300 -0.557 0.000 0.899 33 V CB 0.326 31.942 31.823 -0.345 0.000 1.006 33 V HN 1.000 nan 8.190 nan 0.000 0.470 34 G N 4.629 113.201 108.800 -0.381 0.000 2.887 34 G HA2 0.761 4.722 3.960 0.000 0.000 0.277 34 G HA3 0.761 4.722 3.960 0.000 0.000 0.277 34 G C -0.905 173.903 174.900 -0.153 0.000 1.346 34 G CA -0.808 44.188 45.100 -0.173 0.000 1.058 34 G HN 0.480 nan 8.290 nan 0.000 0.535 35 R N -1.701 118.764 120.500 -0.057 0.000 2.711 35 R HA 0.483 4.824 4.340 0.000 0.000 0.284 35 R C -0.676 175.641 176.300 0.029 0.000 0.968 35 R CA -0.787 55.291 56.100 -0.037 0.000 0.924 35 R CB 1.332 31.639 30.300 0.013 0.000 1.162 35 R HN 0.565 nan 8.270 nan 0.000 0.465 36 C N 4.627 123.941 119.300 0.025 0.000 2.482 36 C HA 0.347 4.807 4.460 0.000 0.000 0.378 36 C C 1.398 176.467 174.990 0.130 0.000 1.284 36 C CA -0.414 58.695 59.018 0.152 0.000 1.826 36 C CB -1.192 26.588 27.740 0.067 0.000 2.473 36 C HN 0.863 nan 8.230 nan 0.000 0.562 37 L N 4.527 125.849 121.223 0.166 0.000 2.200 37 L HA 0.312 4.652 4.340 0.000 0.000 0.200 37 L C 0.339 177.293 176.870 0.140 0.000 1.072 37 L CA 0.683 55.617 54.840 0.156 0.000 0.787 37 L CB -0.332 41.857 42.059 0.217 0.000 0.957 37 L HN 0.567 nan 8.230 nan 0.000 0.459 38 L N -0.956 120.333 121.223 0.111 0.000 2.415 38 L HA 0.496 4.836 4.340 0.000 0.000 0.256 38 L C -1.220 175.688 176.870 0.064 0.000 1.010 38 L CA -0.703 54.199 54.840 0.103 0.000 0.826 38 L CB 2.237 44.380 42.059 0.141 0.000 1.405 38 L HN -0.091 nan 8.230 nan 0.000 0.410 39 N N 0.209 118.980 118.700 0.117 0.000 2.578 39 N HA 0.479 5.220 4.740 0.000 0.000 0.282 39 N C -1.887 173.815 175.510 0.321 0.000 1.119 39 N CA -0.232 52.927 53.050 0.181 0.000 0.948 39 N CB 2.347 40.904 38.487 0.116 0.000 1.546 39 N HN 0.638 nan 8.380 nan 0.000 0.525 40 T N 1.041 115.799 114.554 0.340 0.000 2.952 40 T HA 0.333 4.683 4.350 0.000 0.000 0.305 40 T C -0.316 174.247 174.700 -0.229 0.000 1.064 40 T CA -0.709 61.470 62.100 0.131 0.000 1.008 40 T CB 2.026 70.932 68.868 0.064 0.000 1.078 40 T HN 0.348 nan 8.240 nan 0.000 0.459 41 K N 2.813 122.643 120.400 -0.950 0.000 2.339 41 K HA 0.357 4.678 4.320 0.000 0.000 0.286 41 K C 0.794 177.025 176.600 -0.614 0.000 1.050 41 K CA -0.457 54.968 56.287 -1.436 0.000 0.956 41 K CB 0.122 31.653 32.500 -1.614 0.000 0.990 41 K HN 0.743 nan 8.250 nan 0.000 0.475 42 I N 0.796 121.084 120.570 -0.469 0.000 3.974 42 I HA 0.168 4.338 4.170 0.000 0.000 0.334 42 I C -0.324 175.633 176.117 -0.267 0.000 1.437 42 I CA -0.663 60.455 61.300 -0.304 0.000 1.113 42 I CB 0.574 38.408 38.000 -0.276 0.000 1.063 42 I HN 0.371 nan 8.210 nan 0.000 0.400 43 T N -1.478 112.915 114.554 -0.270 0.000 2.885 43 T HA 0.720 5.071 4.350 0.000 0.000 0.285 43 T C 0.569 175.172 174.700 -0.161 0.000 1.019 43 T CA -0.376 61.613 62.100 -0.186 0.000 1.010 43 T CB 1.705 70.485 68.868 -0.148 0.000 1.022 43 T HN 0.209 nan 8.240 nan 0.000 0.466 44 G N 0.584 109.315 108.800 -0.114 0.000 2.732 44 G HA2 0.231 4.192 3.960 0.000 0.000 0.244 44 G HA3 0.231 4.192 3.960 0.000 0.000 0.244 44 G C 0.005 174.861 174.900 -0.074 0.000 1.226 44 G CA -0.525 44.521 45.100 -0.089 0.000 0.860 44 G HN 0.845 nan 8.290 nan 0.000 0.583 45 D N -0.579 119.787 120.400 -0.057 0.000 2.363 45 D HA 0.017 4.658 4.640 0.000 0.000 0.220 45 D C 1.377 177.666 176.300 -0.020 0.000 0.994 45 D CA 0.737 54.715 54.000 -0.036 0.000 0.890 45 D CB 0.404 41.188 40.800 -0.026 0.000 0.906 45 D HN 0.458 nan 8.370 nan 0.000 0.530 46 D N 1.100 121.486 120.400 -0.024 0.000 2.240 46 D HA 0.025 4.665 4.640 0.000 0.000 0.206 46 D C 1.152 177.446 176.300 -0.009 0.000 0.963 46 D CA 0.103 54.095 54.000 -0.014 0.000 0.863 46 D CB -0.275 40.514 40.800 -0.019 0.000 0.973 46 D HN 0.128 nan 8.370 nan 0.000 0.501 47 A N 2.240 125.050 122.820 -0.017 0.000 2.547 47 A HA 0.100 4.420 4.320 0.000 0.000 0.233 47 A C -1.261 176.329 177.584 0.010 0.000 1.067 47 A CA -0.552 51.479 52.037 -0.010 0.000 0.763 47 A CB 0.016 19.002 19.000 -0.024 0.000 1.007 47 A HN -0.069 nan 8.150 nan 0.000 0.506 48 P HA 0.024 nan 4.420 nan 0.000 0.220 48 P C 0.675 178.004 177.300 0.049 0.000 1.144 48 P CA 1.874 64.996 63.100 0.037 0.000 0.800 48 P CB 0.077 31.803 31.700 0.043 0.000 0.772 49 G N -1.204 107.625 108.800 0.049 0.000 2.495 49 G HA2 0.415 4.376 3.960 0.000 0.000 0.294 49 G HA3 0.415 4.376 3.960 0.000 0.000 0.294 49 G C -1.943 172.996 174.900 0.065 0.000 1.397 49 G CA -0.723 44.419 45.100 0.070 0.000 0.790 49 G HN 0.089 nan 8.290 nan 0.000 0.486 50 E N -0.683 119.582 120.200 0.109 0.000 2.183 50 E HA 0.699 5.049 4.350 0.000 0.000 0.271 50 E C -1.079 175.616 176.600 0.157 0.000 0.919 50 E CA -0.757 55.699 56.400 0.092 0.000 0.781 50 E CB 2.180 31.960 29.700 0.134 0.000 1.140 50 E HN 0.218 nan 8.360 nan 0.000 0.402 51 T N 2.633 117.194 114.554 0.011 0.000 2.829 51 T HA 0.398 4.749 4.350 0.000 0.000 0.280 51 T C -1.316 173.332 174.700 -0.086 0.000 0.999 51 T CA -0.596 61.552 62.100 0.079 0.000 0.983 51 T CB 0.460 69.339 68.868 0.017 0.000 0.968 51 T HN 0.413 nan 8.240 nan 0.000 0.446 52 W N 1.162 122.461 121.300 -0.002 0.000 2.689 52 W HA 0.513 5.173 4.660 0.000 0.000 0.340 52 W C -0.120 176.406 176.519 0.012 0.000 1.060 52 W CA -0.822 56.520 57.345 -0.005 0.000 1.218 52 W CB 0.815 30.256 29.460 -0.032 0.000 1.410 52 W HN 0.672 nan 8.180 nan 0.000 0.528 53 H N 3.851 122.996 119.070 0.126 0.000 2.551 53 H HA 0.607 5.163 4.556 0.000 0.000 0.321 53 H C -0.362 174.979 175.328 0.021 0.000 1.028 53 H CA -0.653 55.437 56.048 0.070 0.000 1.215 53 H CB 0.689 30.508 29.762 0.095 0.000 1.414 53 H HN 0.410 nan 8.280 nan 0.000 0.480 54 M N 3.608 122.888 119.600 -0.532 0.000 2.464 54 M HA 0.598 5.078 4.480 0.000 0.000 0.308 54 M C -1.763 174.071 176.300 -0.777 0.000 1.127 54 M CA -1.287 53.722 55.300 -0.486 0.000 0.913 54 M CB 2.312 34.659 32.600 -0.421 0.000 1.689 54 M HN 0.240 nan 8.290 nan 0.000 0.445 55 V N 3.538 123.142 119.914 -0.517 0.000 2.448 55 V HA 0.575 4.695 4.120 0.000 0.000 0.295 55 V C -1.037 174.893 176.094 -0.273 0.000 1.025 55 V CA -0.334 61.671 62.300 -0.492 0.000 0.859 55 V CB 1.479 33.087 31.823 -0.359 0.000 0.988 55 V HN 0.697 nan 8.190 nan 0.000 0.431 56 F N 1.958 121.813 119.950 -0.158 0.000 2.507 56 F HA 0.620 5.147 4.527 0.000 0.000 0.327 56 F C 0.708 176.477 175.800 -0.052 0.000 1.068 56 F CA -1.347 56.601 58.000 -0.087 0.000 0.965 56 F CB 1.953 40.904 39.000 -0.081 0.000 1.192 56 F HN 0.482 nan 8.300 nan 0.000 0.476 57 S N -0.912 114.921 115.700 0.223 0.000 2.499 57 S HA 0.496 4.966 4.470 0.000 0.000 0.279 57 S C 0.342 175.061 174.600 0.199 0.000 1.219 57 S CA 0.097 58.396 58.200 0.165 0.000 1.062 57 S CB 1.165 64.456 63.200 0.152 0.000 0.978 57 S HN 0.813 nan 8.310 nan 0.000 0.489 58 T N -1.984 112.652 114.554 0.137 0.000 3.058 58 T HA 0.252 4.602 4.350 0.000 0.000 0.278 58 T C 0.361 175.064 174.700 0.004 0.000 0.974 58 T CA 0.239 62.357 62.100 0.031 0.000 0.893 58 T CB -0.836 67.933 68.868 -0.165 0.000 1.138 58 T HN 1.036 nan 8.240 nan 0.000 0.529 59 E N 1.184 121.440 120.200 0.093 0.000 2.238 59 E HA -0.259 4.091 4.350 0.000 0.000 0.219 59 E C 1.213 177.836 176.600 0.037 0.000 1.275 59 E CA 0.596 57.049 56.400 0.088 0.000 0.714 59 E CB -2.492 27.290 29.700 0.137 0.000 1.154 59 E HN 1.228 nan 8.360 nan 0.000 0.363 60 G N 0.111 108.909 108.800 -0.004 0.000 2.220 60 G HA2 -0.425 3.536 3.960 0.000 0.000 0.269 60 G HA3 -0.425 3.536 3.960 0.000 0.000 0.269 60 G C 0.814 175.689 174.900 -0.042 0.000 0.977 60 G CA 0.580 45.666 45.100 -0.024 0.000 0.634 60 G HN 0.433 nan 8.290 nan 0.000 0.539 61 E N -0.333 119.816 120.200 -0.087 0.000 2.150 61 E HA 0.017 4.368 4.350 0.000 0.000 0.193 61 E C 1.345 177.960 176.600 0.024 0.000 0.985 61 E CA 1.071 57.442 56.400 -0.048 0.000 0.814 61 E CB -0.025 29.584 29.700 -0.151 0.000 0.752 61 E HN 0.437 nan 8.360 nan 0.000 0.466 62 V N 4.658 124.480 119.914 -0.154 0.000 2.284 62 V HA 0.097 4.217 4.120 0.000 0.000 0.260 62 V C -2.021 174.115 176.094 0.071 0.000 1.084 62 V CA -1.085 61.227 62.300 0.020 0.000 0.894 62 V CB 0.790 32.541 31.823 -0.122 0.000 1.119 62 V HN 0.015 nan 8.190 nan 0.000 0.484 63 P HA 0.044 nan 4.420 nan 0.000 0.237 63 P C -0.380 176.904 177.300 -0.027 0.000 1.701 63 P CA -0.015 63.065 63.100 -0.033 0.000 0.955 63 P CB -0.571 31.125 31.700 -0.006 0.000 1.937 64 Y N 0.613 120.904 120.300 -0.014 0.000 2.334 64 Y HA 0.608 5.158 4.550 0.001 0.000 0.325 64 Y C 0.551 176.428 175.900 -0.039 0.000 1.308 64 Y CA -1.411 56.678 58.100 -0.020 0.000 1.389 64 Y CB 0.824 39.271 38.460 -0.021 0.000 1.328 64 Y HN 0.120 nan 8.280 nan 0.000 0.532 65 R N -0.481 120.130 120.500 0.186 0.000 2.855 65 R HA 0.496 4.837 4.340 0.000 0.000 0.266 65 R C -1.355 175.042 176.300 0.162 0.000 1.034 65 R CA -1.135 55.002 56.100 0.063 0.000 0.944 65 R CB 1.037 31.303 30.300 -0.055 0.000 1.219 65 R HN 0.572 nan 8.270 nan 0.000 0.474 66 E N 0.281 120.514 120.200 0.056 0.000 2.608 66 E HA 0.173 4.523 4.350 0.000 0.000 0.259 66 E C 0.920 177.607 176.600 0.144 0.000 0.951 66 E CA 2.202 58.657 56.400 0.091 0.000 0.945 66 E CB 0.276 29.943 29.700 -0.055 0.000 0.916 66 E HN 0.881 nan 8.360 nan 0.000 0.477 67 G N 2.227 111.160 108.800 0.222 0.000 2.175 67 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 67 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 67 G C 0.202 175.153 174.900 0.085 0.000 0.982 67 G CA 0.046 45.266 45.100 0.199 0.000 0.641 67 G HN 0.451 nan 8.290 nan 0.000 0.527 68 Q N 0.036 119.873 119.800 0.063 0.000 2.169 68 Q HA 0.725 5.065 4.340 0.000 0.000 0.234 68 Q C -0.227 175.757 176.000 -0.028 0.000 0.980 68 Q CA -0.111 55.714 55.803 0.037 0.000 0.941 68 Q CB 1.481 30.266 28.738 0.079 0.000 1.199 68 Q HN 0.319 nan 8.270 nan 0.000 0.496 69 S N 0.412 116.100 115.700 -0.021 0.000 2.599 69 S HA 0.706 5.176 4.470 0.000 0.000 0.287 69 S C -0.571 174.019 174.600 -0.017 0.000 1.105 69 S CA -0.816 57.358 58.200 -0.042 0.000 0.899 69 S CB 1.150 64.326 63.200 -0.040 0.000 1.100 69 S HN 0.572 nan 8.310 nan 0.000 0.482 70 I N -1.439 119.129 120.570 -0.004 0.000 2.846 70 I HA 0.975 5.145 4.170 0.000 0.000 0.307 70 I C 0.041 176.208 176.117 0.083 0.000 1.053 70 I CA -1.127 60.193 61.300 0.035 0.000 1.050 70 I CB 1.744 39.755 38.000 0.019 0.000 1.239 70 I HN 0.692 nan 8.210 nan 0.000 0.439 71 G N 4.108 112.960 108.800 0.086 0.000 2.417 71 G HA2 0.699 4.659 3.960 0.000 0.000 0.334 71 G HA3 0.699 4.659 3.960 0.000 0.000 0.334 71 G C -0.789 174.182 174.900 0.118 0.000 1.150 71 G CA -0.654 44.511 45.100 0.107 0.000 0.923 71 G HN 0.474 nan 8.290 nan 0.000 0.485 72 I N 0.920 121.584 120.570 0.156 0.000 2.569 72 I HA 0.313 4.483 4.170 0.000 0.000 0.296 72 I C -0.561 175.586 176.117 0.049 0.000 1.028 72 I CA -0.871 60.485 61.300 0.094 0.000 1.082 72 I CB 2.006 40.068 38.000 0.104 0.000 1.264 72 I HN 0.072 nan 8.210 nan 0.000 0.429 73 V N 7.287 127.188 119.914 -0.022 0.000 2.313 73 V HA 0.289 4.410 4.120 0.000 0.000 0.278 73 V C -2.026 173.929 176.094 -0.231 0.000 1.017 73 V CA -1.482 60.776 62.300 -0.070 0.000 0.823 73 V CB 1.377 33.169 31.823 -0.052 0.000 1.010 73 V HN 0.578 nan 8.190 nan 0.000 0.443 74 P HA 0.199 nan 4.420 nan 0.000 0.274 74 P C -0.588 176.342 177.300 -0.618 0.000 1.231 74 P CA -0.385 62.185 63.100 -0.884 0.000 0.790 74 P CB 1.001 32.318 31.700 -0.638 0.000 0.951 75 D N 0.298 120.123 120.400 -0.958 0.000 2.423 75 D HA 0.427 5.067 4.640 0.000 0.000 0.238 75 D C 1.103 177.336 176.300 -0.111 0.000 1.142 75 D CA 1.488 55.284 54.000 -0.339 0.000 0.884 75 D CB 0.165 40.894 40.800 -0.117 0.000 1.199 75 D HN 0.727 nan 8.370 nan 0.000 0.438 76 G N 0.205 108.949 108.800 -0.094 0.000 2.384 76 G HA2 0.081 4.041 3.960 0.000 0.000 0.668 76 G HA3 0.081 4.041 3.960 0.000 0.000 0.668 76 G C -1.485 173.188 174.900 -0.378 0.000 1.280 76 G CA -0.915 44.119 45.100 -0.110 0.000 0.992 76 G HN 0.343 nan 8.290 nan 0.000 0.512 77 I N 1.492 121.840 120.570 -0.370 0.000 2.740 77 I HA 0.466 4.637 4.170 0.000 0.000 0.303 77 I C -0.009 175.882 176.117 -0.377 0.000 1.044 77 I CA -0.767 60.297 61.300 -0.394 0.000 1.064 77 I CB 1.693 39.587 38.000 -0.177 0.000 1.249 77 I HN 0.904 nan 8.210 nan 0.000 0.433 78 D N 4.066 124.298 120.400 -0.280 0.000 2.466 78 D HA 0.217 4.857 4.640 0.000 0.000 0.262 78 D C 0.626 176.924 176.300 -0.003 0.000 1.177 78 D CA -0.378 53.602 54.000 -0.033 0.000 1.035 78 D CB 0.943 41.761 40.800 0.029 0.000 1.105 78 D HN 0.450 nan 8.370 nan 0.000 0.551 79 K N -0.299 120.122 120.400 0.036 0.000 2.189 79 K HA -0.215 4.105 4.320 0.000 0.000 0.207 79 K C 0.518 177.119 176.600 0.002 0.000 1.046 79 K CA 1.670 57.969 56.287 0.020 0.000 0.928 79 K CB -0.478 32.038 32.500 0.027 0.000 0.720 79 K HN 0.348 nan 8.250 nan 0.000 0.458 80 N N -0.801 117.896 118.700 -0.005 0.000 2.273 80 N HA 0.127 4.868 4.740 0.000 0.000 0.231 80 N C 0.432 175.926 175.510 -0.026 0.000 1.134 80 N CA 0.581 53.623 53.050 -0.012 0.000 0.856 80 N CB 1.394 39.877 38.487 -0.007 0.000 1.068 80 N HN 0.373 nan 8.380 nan 0.000 0.510 81 G N 0.400 109.176 108.800 -0.040 0.000 2.199 81 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 81 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 81 G C 0.021 174.876 174.900 -0.074 0.000 0.982 81 G CA 0.406 45.474 45.100 -0.053 0.000 0.632 81 G HN 0.504 nan 8.290 nan 0.000 0.529 82 K N 1.152 121.502 120.400 -0.082 0.000 2.098 82 K HA 0.678 4.999 4.320 0.000 0.000 0.258 82 K C -2.702 173.790 176.600 -0.180 0.000 0.973 82 K CA -2.160 54.068 56.287 -0.099 0.000 0.898 82 K CB 2.453 34.915 32.500 -0.062 0.000 1.057 82 K HN 0.124 nan 8.250 nan 0.000 0.447 83 P HA -0.008 nan 4.420 nan 0.000 0.274 83 P C -0.787 176.368 177.300 -0.241 0.000 1.231 83 P CA -0.080 62.854 63.100 -0.277 0.000 0.790 83 P CB 0.415 32.018 31.700 -0.162 0.000 0.951 84 H N 1.207 120.231 119.070 -0.077 0.000 2.928 84 H HA 0.053 4.610 4.556 0.000 0.000 0.338 84 H C 0.918 176.210 175.328 -0.059 0.000 1.047 84 H CA 0.264 56.268 56.048 -0.072 0.000 1.435 84 H CB 0.291 29.992 29.762 -0.102 0.000 1.428 84 H HN 0.442 nan 8.280 nan 0.000 0.590 85 K N 2.193 122.650 120.400 0.095 0.000 2.138 85 K HA 0.321 4.641 4.320 0.000 0.000 0.251 85 K C 0.090 176.712 176.600 0.037 0.000 1.015 85 K CA -0.846 55.466 56.287 0.043 0.000 0.917 85 K CB 0.592 33.110 32.500 0.030 0.000 1.021 85 K HN 0.312 nan 8.250 nan 0.000 0.485 86 L N -1.163 120.075 121.223 0.024 0.000 2.472 86 L HA 0.481 4.821 4.340 0.000 0.000 0.260 86 L C -0.417 176.465 176.870 0.020 0.000 1.209 86 L CA -0.386 54.470 54.840 0.028 0.000 0.817 86 L CB 0.203 42.282 42.059 0.033 0.000 1.106 86 L HN 0.535 nan 8.230 nan 0.000 0.479 87 R N 0.918 121.448 120.500 0.049 0.000 2.686 87 R HA 0.734 5.074 4.340 0.000 0.000 0.286 87 R C -1.124 175.142 176.300 -0.058 0.000 0.969 87 R CA -0.525 55.566 56.100 -0.014 0.000 0.898 87 R CB 1.651 32.006 30.300 0.091 0.000 1.183 87 R HN 0.707 nan 8.270 nan 0.000 0.456 88 L N 2.957 124.005 121.223 -0.291 0.000 2.379 88 L HA 0.547 4.888 4.340 0.000 0.000 0.269 88 L C -0.864 175.581 176.870 -0.707 0.000 1.084 88 L CA -0.590 54.079 54.840 -0.284 0.000 0.802 88 L CB 0.709 42.632 42.059 -0.225 0.000 1.175 88 L HN 0.545 nan 8.230 nan 0.000 0.448 89 Y N -0.449 119.778 120.300 -0.122 0.000 2.441 89 Y HA 0.225 4.776 4.550 0.000 0.000 0.334 89 Y C 0.080 175.894 175.900 -0.143 0.000 1.061 89 Y CA -0.738 57.273 58.100 -0.148 0.000 1.032 89 Y CB 2.070 40.475 38.460 -0.091 0.000 1.266 89 Y HN 0.433 nan 8.280 nan 0.000 0.441 90 S N 3.318 118.985 115.700 -0.056 0.000 2.562 90 S HA 0.342 4.812 4.470 0.000 0.000 0.281 90 S C 0.054 174.600 174.600 -0.091 0.000 1.333 90 S CA -0.417 57.737 58.200 -0.076 0.000 1.052 90 S CB 0.168 63.316 63.200 -0.087 0.000 0.884 90 S HN 0.416 nan 8.310 nan 0.000 0.506 91 I N 2.336 122.814 120.570 -0.154 0.000 2.471 91 I HA 0.143 4.313 4.170 0.000 0.000 0.286 91 I C 1.042 177.030 176.117 -0.216 0.000 1.079 91 I CA -0.217 60.930 61.300 -0.256 0.000 1.398 91 I CB 0.912 38.655 38.000 -0.428 0.000 1.403 91 I HN 0.785 nan 8.210 nan 0.000 0.530 92 A N 4.880 127.564 122.820 -0.228 0.000 2.307 92 A HA 0.183 4.503 4.320 0.000 0.000 0.218 92 A C 0.758 178.161 177.584 -0.302 0.000 1.228 92 A CA 0.074 51.986 52.037 -0.208 0.000 0.857 92 A CB -0.298 18.631 19.000 -0.118 0.000 0.897 92 A HN 0.716 nan 8.150 nan 0.000 0.495 93 S N -0.725 114.799 115.700 -0.293 0.000 2.677 93 S HA 0.678 5.149 4.470 0.000 0.000 0.304 93 S C 0.151 174.701 174.600 -0.083 0.000 1.108 93 S CA 0.060 58.072 58.200 -0.314 0.000 0.944 93 S CB 1.347 64.371 63.200 -0.294 0.000 1.127 93 S HN 0.661 nan 8.310 nan 0.000 0.511 94 S N 0.608 116.283 115.700 -0.042 0.000 2.661 94 S HA 0.625 5.095 4.470 0.000 0.000 0.265 94 S C 1.505 176.211 174.600 0.176 0.000 1.225 94 S CA -0.368 57.899 58.200 0.111 0.000 0.986 94 S CB 0.090 63.397 63.200 0.178 0.000 1.008 94 S HN 1.406 nan 8.310 nan 0.000 0.565 95 A N 0.862 123.709 122.820 0.045 0.000 1.908 95 A HA -0.057 4.263 4.320 0.000 0.000 0.218 95 A C 2.115 179.591 177.584 -0.179 0.000 1.181 95 A CA 1.716 53.628 52.037 -0.208 0.000 0.627 95 A CB -1.255 17.616 19.000 -0.216 0.000 0.818 95 A HN 1.094 nan 8.150 nan 0.000 0.445 96 I N -3.730 116.843 120.570 0.006 0.000 3.251 96 I HA 0.408 4.579 4.170 0.000 0.000 0.277 96 I C 0.972 177.126 176.117 0.061 0.000 1.268 96 I CA 0.439 61.765 61.300 0.044 0.000 1.449 96 I CB -0.863 37.213 38.000 0.126 0.000 1.083 96 I HN 0.494 nan 8.210 nan 0.000 0.464 97 G N 1.882 110.718 108.800 0.060 0.000 2.781 97 G HA2 -0.239 3.722 3.960 0.000 0.000 0.683 97 G HA3 -0.239 3.722 3.960 0.000 0.000 0.683 97 G C -0.166 174.718 174.900 -0.027 0.000 1.390 97 G CA 0.009 45.100 45.100 -0.013 0.000 0.850 97 G HN 0.302 nan 8.290 nan 0.000 0.557 98 D N -0.343 119.926 120.400 -0.217 0.000 2.182 98 D HA -0.055 4.585 4.640 0.000 0.000 0.201 98 D C 2.143 178.603 176.300 0.266 0.000 0.986 98 D CA 1.443 55.358 54.000 -0.143 0.000 0.847 98 D CB -0.131 40.491 40.800 -0.296 0.000 0.942 98 D HN 0.314 nan 8.370 nan 0.000 0.467 99 F N -0.491 119.515 119.950 0.093 0.000 2.664 99 F HA 0.250 4.777 4.527 0.000 0.000 0.296 99 F C 2.255 178.115 175.800 0.100 0.000 1.125 99 F CA 0.480 58.537 58.000 0.094 0.000 1.444 99 F CB -0.414 38.625 39.000 0.064 0.000 1.114 99 F HN 0.067 nan 8.300 nan 0.000 0.576 100 G N 0.741 109.704 108.800 0.272 0.000 2.234 100 G HA2 -0.359 3.602 3.960 0.000 0.000 0.260 100 G HA3 -0.359 3.602 3.960 0.000 0.000 0.260 100 G C 0.879 175.865 174.900 0.144 0.000 0.987 100 G CA 0.666 45.884 45.100 0.196 0.000 0.625 100 G HN 0.409 nan 8.290 nan 0.000 0.532 101 D N 0.516 121.014 120.400 0.163 0.000 2.349 101 D HA 0.250 4.890 4.640 0.000 0.000 0.224 101 D C 1.252 177.601 176.300 0.082 0.000 1.029 101 D CA 0.944 55.017 54.000 0.120 0.000 0.879 101 D CB -0.666 40.220 40.800 0.144 0.000 0.906 101 D HN 0.883 nan 8.370 nan 0.000 0.528 102 S N -0.638 115.099 115.700 0.062 0.000 3.641 102 S HA -0.214 4.256 4.470 0.000 0.000 0.346 102 S C 0.511 175.117 174.600 0.009 0.000 1.074 102 S CA 0.794 58.997 58.200 0.006 0.000 1.026 102 S CB -1.839 61.355 63.200 -0.010 0.000 0.908 102 S HN 0.612 nan 8.310 nan 0.000 0.479 103 K N 0.314 120.742 120.400 0.047 0.000 2.644 103 K HA 0.182 4.502 4.320 0.000 0.000 0.198 103 K C 0.215 176.853 176.600 0.064 0.000 1.113 103 K CA 0.452 56.774 56.287 0.059 0.000 1.073 103 K CB 1.216 33.769 32.500 0.088 0.000 0.811 103 K HN 0.610 nan 8.250 nan 0.000 0.508 104 T N -3.107 111.462 114.554 0.026 0.000 2.883 104 T HA 0.566 4.916 4.350 0.000 0.000 0.301 104 T C -1.287 173.427 174.700 0.023 0.000 1.158 104 T CA -0.808 61.275 62.100 -0.030 0.000 1.007 104 T CB 2.225 70.928 68.868 -0.273 0.000 1.186 104 T HN -0.127 nan 8.240 nan 0.000 0.499 105 V N 1.239 121.136 119.914 -0.029 0.000 2.733 105 V HA 0.725 4.845 4.120 0.000 0.000 0.306 105 V C -1.014 174.885 176.094 -0.325 0.000 1.084 105 V CA -0.335 61.901 62.300 -0.105 0.000 0.905 105 V CB 2.238 34.025 31.823 -0.060 0.000 1.010 105 V HN 1.234 nan 8.190 nan 0.000 0.424 106 S N 7.059 122.505 115.700 -0.424 0.000 2.537 106 S HA 0.819 5.289 4.470 0.000 0.000 0.301 106 S C -0.782 173.498 174.600 -0.534 0.000 1.092 106 S CA -0.623 57.227 58.200 -0.584 0.000 1.048 106 S CB 1.661 64.554 63.200 -0.512 0.000 1.053 106 S HN 0.662 nan 8.310 nan 0.000 0.501 107 L N 0.843 121.689 121.223 -0.629 0.000 2.333 107 L HA 0.630 4.971 4.340 0.000 0.000 0.263 107 L C -0.876 175.846 176.870 -0.247 0.000 1.014 107 L CA -0.808 53.810 54.840 -0.370 0.000 0.820 107 L CB 1.956 43.805 42.059 -0.350 0.000 1.352 107 L HN 0.698 nan 8.230 nan 0.000 0.421 108 C N 2.738 122.026 119.300 -0.020 0.000 2.409 108 C HA 0.647 5.107 4.460 0.000 0.000 0.297 108 C C -0.194 174.879 174.990 0.139 0.000 1.083 108 C CA -0.356 58.746 59.018 0.140 0.000 1.515 108 C CB -0.120 27.779 27.740 0.265 0.000 1.869 108 C HN 0.484 nan 8.230 nan 0.000 0.413 109 V N 5.614 125.601 119.914 0.122 0.000 2.472 109 V HA 0.474 4.595 4.120 0.000 0.000 0.290 109 V C -0.071 176.150 176.094 0.211 0.000 1.037 109 V CA -0.467 61.925 62.300 0.154 0.000 0.908 109 V CB 1.856 33.697 31.823 0.029 0.000 0.985 109 V HN 0.735 nan 8.190 nan 0.000 0.454 110 K N 4.491 125.017 120.400 0.209 0.000 2.213 110 K HA 0.364 4.684 4.320 0.000 0.000 0.270 110 K C -0.035 176.679 176.600 0.190 0.000 1.002 110 K CA -0.385 56.021 56.287 0.200 0.000 0.868 110 K CB 0.823 33.430 32.500 0.178 0.000 1.093 110 K HN 0.598 nan 8.250 nan 0.000 0.454 111 R N 4.958 125.580 120.500 0.202 0.000 2.345 111 R HA 0.098 4.439 4.340 0.000 0.000 0.331 111 R C -0.636 175.744 176.300 0.133 0.000 1.067 111 R CA -0.519 55.670 56.100 0.148 0.000 0.962 111 R CB -0.026 30.373 30.300 0.166 0.000 0.987 111 R HN 0.607 nan 8.270 nan 0.000 0.451 112 L N 6.444 127.743 121.223 0.126 0.000 2.485 112 L HA 0.177 4.518 4.340 0.000 0.000 0.279 112 L C -1.238 175.702 176.870 0.117 0.000 1.124 112 L CA 0.381 55.311 54.840 0.150 0.000 0.888 112 L CB 0.944 43.107 42.059 0.173 0.000 1.217 112 L HN 0.288 nan 8.230 nan 0.000 0.464 113 V N 7.202 127.194 119.914 0.131 0.000 2.686 113 V HA 0.603 4.723 4.120 0.000 0.000 0.306 113 V C -0.734 175.436 176.094 0.127 0.000 1.065 113 V CA -0.531 61.795 62.300 0.043 0.000 0.894 113 V CB 1.363 33.206 31.823 0.034 0.000 1.004 113 V HN 0.769 nan 8.190 nan 0.000 0.424 114 Y N 1.390 121.709 120.300 0.032 0.000 2.840 114 Y HA 0.877 5.428 4.550 0.000 0.000 0.324 114 Y C -0.466 175.449 175.900 0.024 0.000 1.378 114 Y CA -0.929 57.188 58.100 0.029 0.000 1.077 114 Y CB 1.784 40.262 38.460 0.030 0.000 1.361 114 Y HN 0.578 nan 8.280 nan 0.000 0.459 115 T N 0.961 115.698 114.554 0.305 0.000 2.881 115 T HA 0.538 4.888 4.350 0.000 0.000 0.290 115 T C -1.115 173.753 174.700 0.280 0.000 1.000 115 T CA -0.852 61.348 62.100 0.166 0.000 0.978 115 T CB 0.721 69.641 68.868 0.086 0.000 0.997 115 T HN 0.977 nan 8.240 nan 0.000 0.443 116 N N 2.610 121.441 118.700 0.219 0.000 2.408 116 N HA 0.157 4.897 4.740 0.000 0.000 0.260 116 N C 0.880 176.452 175.510 0.104 0.000 1.242 116 N CA -0.603 52.564 53.050 0.195 0.000 0.959 116 N CB 0.341 38.933 38.487 0.176 0.000 1.201 116 N HN 0.798 nan 8.380 nan 0.000 0.511 117 D N -1.669 118.777 120.400 0.077 0.000 2.384 117 D HA -0.135 4.505 4.640 0.000 0.000 0.222 117 D C 0.722 177.047 176.300 0.042 0.000 0.976 117 D CA 0.579 54.610 54.000 0.051 0.000 0.915 117 D CB -0.195 40.628 40.800 0.037 0.000 0.896 117 D HN 0.606 nan 8.370 nan 0.000 0.523 118 A N 0.407 123.254 122.820 0.045 0.000 2.238 118 A HA 0.411 4.731 4.320 0.000 0.000 0.208 118 A C 1.995 179.597 177.584 0.029 0.000 1.177 118 A CA 0.768 52.825 52.037 0.033 0.000 0.804 118 A CB -0.471 18.548 19.000 0.032 0.000 0.823 118 A HN 0.461 nan 8.150 nan 0.000 0.482 119 G N -0.743 108.079 108.800 0.036 0.000 2.176 119 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 119 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 119 G C -0.084 174.830 174.900 0.023 0.000 0.979 119 G CA 0.349 45.467 45.100 0.030 0.000 0.641 119 G HN 0.628 nan 8.290 nan 0.000 0.530 120 E N 0.010 120.223 120.200 0.020 0.000 2.283 120 E HA 0.473 4.823 4.350 0.000 0.000 0.278 120 E C 0.174 176.759 176.600 -0.024 0.000 1.027 120 E CA -0.638 55.761 56.400 -0.002 0.000 0.843 120 E CB 2.041 31.737 29.700 -0.007 0.000 1.062 120 E HN 0.096 nan 8.360 nan 0.000 0.401 121 V N 4.236 124.123 119.914 -0.045 0.000 2.389 121 V HA 0.069 4.189 4.120 0.000 0.000 0.264 121 V C -0.033 175.959 176.094 -0.170 0.000 1.049 121 V CA -0.411 61.838 62.300 -0.085 0.000 0.932 121 V CB 0.727 32.519 31.823 -0.052 0.000 1.011 121 V HN 0.404 nan 8.190 nan 0.000 0.475 122 V N 6.246 125.946 119.914 -0.356 0.000 2.439 122 V HA 0.383 4.504 4.120 0.000 0.000 0.282 122 V C 0.197 175.975 176.094 -0.526 0.000 1.039 122 V CA -0.776 61.209 62.300 -0.525 0.000 0.913 122 V CB 1.591 32.879 31.823 -0.892 0.000 0.983 122 V HN 0.799 nan 8.190 nan 0.000 0.460 123 K N 3.210 123.438 120.400 -0.286 0.000 2.307 123 K HA 0.543 4.863 4.320 0.000 0.000 0.263 123 K C 0.406 176.946 176.600 -0.101 0.000 0.973 123 K CA -0.430 55.763 56.287 -0.156 0.000 0.846 123 K CB 1.859 34.306 32.500 -0.089 0.000 1.100 123 K HN 0.886 nan 8.250 nan 0.000 0.438 124 G N 1.509 110.292 108.800 -0.027 0.000 2.380 124 G HA2 0.049 4.009 3.960 0.000 0.000 0.242 124 G HA3 0.049 4.009 3.960 0.000 0.000 0.242 124 G C 1.116 176.009 174.900 -0.011 0.000 1.298 124 G CA -0.577 44.540 45.100 0.027 0.000 0.878 124 G HN 0.388 nan 8.290 nan 0.000 0.542 125 V N 2.149 122.032 119.914 -0.052 0.000 2.214 125 V HA -0.248 3.872 4.120 0.000 0.000 0.245 125 V C 2.940 178.981 176.094 -0.087 0.000 1.047 125 V CA 2.201 64.420 62.300 -0.135 0.000 0.998 125 V CB -0.964 30.655 31.823 -0.339 0.000 0.633 125 V HN 0.886 nan 8.190 nan 0.000 0.446 126 C N 0.770 120.037 119.300 -0.054 0.000 2.453 126 C HA -0.123 4.338 4.460 0.000 0.000 0.277 126 C C 3.372 178.436 174.990 0.123 0.000 1.262 126 C CA 1.446 60.491 59.018 0.045 0.000 1.718 126 C CB -1.083 26.722 27.740 0.110 0.000 2.031 126 C HN 0.814 nan 8.230 nan 0.000 0.480 127 S N 0.783 116.554 115.700 0.117 0.000 2.399 127 S HA -0.158 4.313 4.470 0.000 0.000 0.231 127 S C 1.534 176.135 174.600 0.002 0.000 1.022 127 S CA 1.648 59.898 58.200 0.085 0.000 0.983 127 S CB -0.706 62.571 63.200 0.128 0.000 0.803 127 S HN 0.724 nan 8.310 nan 0.000 0.480 128 N N 0.459 119.163 118.700 0.008 0.000 2.354 128 N HA 0.058 4.798 4.740 0.000 0.000 0.179 128 N C 1.343 176.824 175.510 -0.049 0.000 1.021 128 N CA 0.926 53.948 53.050 -0.048 0.000 0.887 128 N CB -0.276 38.193 38.487 -0.030 0.000 0.974 128 N HN 0.541 nan 8.380 nan 0.000 0.437 129 F N 2.123 121.994 119.950 -0.132 0.000 2.128 129 F HA 0.013 4.540 4.527 0.000 0.000 0.295 129 F C 2.081 177.786 175.800 -0.158 0.000 1.100 129 F CA 0.921 58.843 58.000 -0.129 0.000 1.260 129 F CB -0.398 38.540 39.000 -0.103 0.000 1.009 129 F HN -0.138 nan 8.300 nan 0.000 0.476 130 L N -0.526 120.616 121.223 -0.135 0.000 2.046 130 L HA -0.256 4.084 4.340 0.000 0.000 0.208 130 L C 2.497 179.148 176.870 -0.366 0.000 1.077 130 L CA 1.277 55.952 54.840 -0.275 0.000 0.747 130 L CB -0.987 40.971 42.059 -0.168 0.000 0.896 130 L HN 0.282 nan 8.230 nan 0.000 0.432 131 C N -0.363 118.692 119.300 -0.408 0.000 2.448 131 C HA -0.068 4.393 4.460 0.000 0.000 0.280 131 C C 1.749 176.209 174.990 -0.884 0.000 1.398 131 C CA 0.246 58.787 59.018 -0.795 0.000 1.774 131 C CB -0.764 26.482 27.740 -0.824 0.000 1.888 131 C HN 0.499 nan 8.230 nan 0.000 0.519 132 D N 0.221 120.297 120.400 -0.541 0.000 2.369 132 D HA 0.187 4.827 4.640 0.000 0.000 0.211 132 D C 0.563 176.638 176.300 -0.376 0.000 1.077 132 D CA 0.102 53.847 54.000 -0.425 0.000 0.842 132 D CB -0.033 40.609 40.800 -0.263 0.000 0.947 132 D HN 0.420 nan 8.370 nan 0.000 0.509 133 L N 1.290 122.245 121.223 -0.446 0.000 2.456 133 L HA 0.045 4.385 4.340 0.000 0.000 0.272 133 L C 0.630 177.363 176.870 -0.230 0.000 1.189 133 L CA 0.386 54.990 54.840 -0.393 0.000 0.846 133 L CB 0.574 42.385 42.059 -0.413 0.000 1.111 133 L HN -0.333 nan 8.230 nan 0.000 0.475 134 K N 3.680 123.984 120.400 -0.161 0.000 2.203 134 K HA 0.433 4.753 4.320 0.000 0.000 0.251 134 K C -2.356 174.218 176.600 -0.045 0.000 0.944 134 K CA -2.293 53.946 56.287 -0.081 0.000 0.829 134 K CB 1.344 33.805 32.500 -0.064 0.000 1.125 134 K HN 0.189 nan 8.250 nan 0.000 0.430 135 P HA -0.035 nan 4.420 nan 0.000 0.260 135 P C 0.644 177.951 177.300 0.010 0.000 1.172 135 P CA 1.186 64.301 63.100 0.025 0.000 0.760 135 P CB 0.287 32.013 31.700 0.043 0.000 0.773 136 G N 1.792 110.600 108.800 0.013 0.000 2.238 136 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 136 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 136 G C 0.441 175.325 174.900 -0.026 0.000 0.996 136 G CA -0.160 44.940 45.100 0.000 0.000 0.632 136 G HN 0.555 nan 8.290 nan 0.000 0.503 137 S N 1.131 116.802 115.700 -0.049 0.000 2.603 137 S HA 0.501 4.971 4.470 0.000 0.000 0.268 137 S C 0.254 174.797 174.600 -0.095 0.000 1.317 137 S CA -0.290 57.866 58.200 -0.073 0.000 1.012 137 S CB 1.282 64.417 63.200 -0.109 0.000 0.926 137 S HN 0.486 nan 8.310 nan 0.000 0.539 138 E N 0.436 120.585 120.200 -0.086 0.000 2.313 138 E HA 0.512 4.862 4.350 0.000 0.000 0.272 138 E C -0.987 175.541 176.600 -0.120 0.000 1.038 138 E CA -0.531 55.802 56.400 -0.112 0.000 0.863 138 E CB 1.522 31.167 29.700 -0.092 0.000 1.060 138 E HN 0.242 nan 8.360 nan 0.000 0.402 139 V N 2.540 122.328 119.914 -0.210 0.000 2.686 139 V HA 0.214 4.334 4.120 0.000 0.000 0.306 139 V C -1.389 174.584 176.094 -0.201 0.000 1.065 139 V CA -0.841 61.336 62.300 -0.205 0.000 0.894 139 V CB 1.623 33.112 31.823 -0.557 0.000 1.004 139 V HN 0.560 nan 8.190 nan 0.000 0.424 140 K N 7.735 128.071 120.400 -0.106 0.000 2.292 140 K HA 0.494 4.814 4.320 0.000 0.000 0.290 140 K C -0.617 175.935 176.600 -0.079 0.000 1.083 140 K CA -0.047 56.176 56.287 -0.105 0.000 0.918 140 K CB 0.866 33.320 32.500 -0.077 0.000 1.089 140 K HN 0.581 nan 8.250 nan 0.000 0.473 141 I N 2.480 123.008 120.570 -0.069 0.000 2.428 141 I HA 0.183 4.353 4.170 0.000 0.000 0.296 141 I C 0.686 176.810 176.117 0.013 0.000 0.985 141 I CA -0.509 60.777 61.300 -0.022 0.000 1.260 141 I CB 1.715 39.711 38.000 -0.007 0.000 1.389 141 I HN 0.632 nan 8.210 nan 0.000 0.484 142 T N 1.214 115.801 114.554 0.056 0.000 2.916 142 T HA 0.891 5.242 4.350 0.000 0.000 0.292 142 T C -0.021 174.760 174.700 0.134 0.000 1.064 142 T CA -0.154 62.019 62.100 0.121 0.000 1.011 142 T CB 2.088 71.017 68.868 0.101 0.000 1.152 142 T HN 1.169 nan 8.240 nan 0.000 0.510 143 G N 1.216 110.130 108.800 0.190 0.000 2.416 143 G HA2 0.095 4.055 3.960 0.000 0.000 0.203 143 G HA3 0.095 4.055 3.960 0.000 0.000 0.203 143 G C -3.006 172.036 174.900 0.237 0.000 1.227 143 G CA -0.379 44.818 45.100 0.162 0.000 1.041 143 G HN 0.861 nan 8.290 nan 0.000 0.546 144 P HA 0.514 nan 4.420 nan 0.000 0.273 144 P C -0.564 176.790 177.300 0.090 0.000 1.250 144 P CA -0.018 63.158 63.100 0.127 0.000 0.793 144 P CB 1.447 33.240 31.700 0.156 0.000 1.011 145 V N -0.323 119.630 119.914 0.065 0.000 2.808 145 V HA 0.733 4.853 4.120 0.000 0.000 0.308 145 V C 0.036 176.154 176.094 0.040 0.000 1.099 145 V CA 0.250 62.578 62.300 0.047 0.000 0.920 145 V CB 1.485 33.329 31.823 0.036 0.000 1.014 145 V HN 1.120 nan 8.190 nan 0.000 0.425 146 G N 3.964 112.788 108.800 0.040 0.000 2.841 146 G HA2 0.022 3.982 3.960 0.000 0.000 0.684 146 G HA3 0.022 3.982 3.960 0.000 0.000 0.684 146 G C -0.648 174.281 174.900 0.050 0.000 1.273 146 G CA -0.120 45.006 45.100 0.044 0.000 0.811 146 G HN 0.736 nan 8.290 nan 0.000 0.631 147 K N 0.324 120.757 120.400 0.055 0.000 2.562 147 K HA 0.158 4.478 4.320 0.000 0.000 0.218 147 K C 1.615 178.263 176.600 0.080 0.000 1.374 147 K CA 0.480 56.800 56.287 0.055 0.000 0.996 147 K CB 0.941 33.464 32.500 0.038 0.000 1.127 147 K HN 0.452 nan 8.250 nan 0.000 0.603 148 E N 1.001 121.258 120.200 0.095 0.000 2.046 148 E HA -0.039 4.312 4.350 0.000 0.000 0.190 148 E C 1.044 177.773 176.600 0.214 0.000 0.982 148 E CA 1.239 57.716 56.400 0.127 0.000 0.800 148 E CB 0.248 30.013 29.700 0.109 0.000 0.756 148 E HN -0.005 nan 8.360 nan 0.000 0.449 149 M N 1.531 121.267 119.600 0.227 0.000 2.729 149 M HA 0.218 4.698 4.480 0.000 0.000 0.229 149 M C -0.431 176.074 176.300 0.343 0.000 1.280 149 M CA 0.112 55.623 55.300 0.352 0.000 1.012 149 M CB -0.699 32.035 32.600 0.225 0.000 1.603 149 M HN 0.094 nan 8.290 nan 0.000 0.452 150 L N 0.346 121.712 121.223 0.238 0.000 2.436 150 L HA 0.337 4.677 4.340 0.000 0.000 0.265 150 L C 0.740 177.575 176.870 -0.058 0.000 1.168 150 L CA -0.308 54.572 54.840 0.067 0.000 0.815 150 L CB 0.604 42.670 42.059 0.012 0.000 1.109 150 L HN 0.251 nan 8.230 nan 0.000 0.462 151 M N 2.244 121.585 119.600 -0.431 0.000 2.240 151 M HA 0.200 4.681 4.480 0.000 0.000 0.333 151 M C -2.185 173.879 176.300 -0.394 0.000 1.110 151 M CA -1.354 53.528 55.300 -0.697 0.000 1.173 151 M CB 0.344 32.354 32.600 -0.983 0.000 1.458 151 M HN 0.238 nan 8.290 nan 0.000 0.458 152 P HA 0.132 nan 4.420 nan 0.000 0.275 152 P C -0.448 176.708 177.300 -0.240 0.000 1.228 152 P CA -0.092 62.711 63.100 -0.494 0.000 0.786 152 P CB 0.632 31.820 31.700 -0.854 0.000 0.927 153 K N 0.591 120.902 120.400 -0.149 0.000 2.097 153 K HA -0.098 4.222 4.320 0.000 0.000 0.205 153 K C 0.547 177.190 176.600 0.070 0.000 1.050 153 K CA 0.954 57.224 56.287 -0.030 0.000 0.938 153 K CB -0.246 32.250 32.500 -0.007 0.000 0.718 153 K HN 0.547 nan 8.250 nan 0.000 0.442 154 D N 1.415 121.854 120.400 0.064 0.000 2.363 154 D HA -0.015 4.625 4.640 0.000 0.000 0.263 154 D C -1.721 174.683 176.300 0.174 0.000 1.258 154 D CA -1.876 52.196 54.000 0.120 0.000 0.907 154 D CB 1.089 41.987 40.800 0.163 0.000 1.107 154 D HN 0.026 nan 8.370 nan 0.000 0.495 155 P HA -0.017 nan 4.420 nan 0.000 0.247 155 P C -0.209 177.046 177.300 -0.075 0.000 1.225 155 P CA 0.474 63.576 63.100 0.002 0.000 0.768 155 P CB 0.288 31.864 31.700 -0.207 0.000 1.020 156 N N -0.971 117.729 118.700 -0.001 0.000 2.170 156 N HA 0.221 4.961 4.740 0.000 0.000 0.222 156 N C 0.368 175.924 175.510 0.077 0.000 1.218 156 N CA -0.255 52.745 53.050 -0.083 0.000 0.889 156 N CB 0.448 38.897 38.487 -0.064 0.000 1.083 156 N HN 0.028 nan 8.380 nan 0.000 0.520 157 A N 0.079 123.049 122.820 0.250 0.000 2.386 157 A HA 0.335 4.655 4.320 0.000 0.000 0.246 157 A C 0.270 178.098 177.584 0.407 0.000 1.089 157 A CA 0.332 52.593 52.037 0.374 0.000 0.790 157 A CB 0.151 19.459 19.000 0.514 0.000 1.042 157 A HN 0.134 nan 8.150 nan 0.000 0.497 158 T N 1.224 116.013 114.554 0.392 0.000 2.733 158 T HA 0.458 4.809 4.350 0.000 0.000 0.294 158 T C -0.470 174.490 174.700 0.435 0.000 0.956 158 T CA -0.111 62.211 62.100 0.370 0.000 0.987 158 T CB 0.463 69.495 68.868 0.273 0.000 0.920 158 T HN 0.399 nan 8.240 nan 0.000 0.470 159 V N 6.373 126.551 119.914 0.441 0.000 2.313 159 V HA 0.410 4.531 4.120 0.000 0.000 0.278 159 V C 0.064 176.349 176.094 0.319 0.000 1.017 159 V CA -0.737 61.808 62.300 0.408 0.000 0.823 159 V CB 0.594 32.606 31.823 0.315 0.000 1.010 159 V HN 0.795 nan 8.190 nan 0.000 0.443 160 I N 6.111 126.836 120.570 0.258 0.000 2.315 160 I HA 0.465 4.635 4.170 0.000 0.000 0.291 160 I C -0.076 176.023 176.117 -0.030 0.000 1.006 160 I CA -0.107 61.267 61.300 0.122 0.000 1.265 160 I CB 1.274 39.299 38.000 0.041 0.000 1.387 160 I HN 0.451 nan 8.210 nan 0.000 0.475 161 M N 7.832 127.299 119.600 -0.221 0.000 2.181 161 M HA 0.507 4.987 4.480 0.000 0.000 0.323 161 M C -1.124 174.893 176.300 -0.472 0.000 1.004 161 M CA -0.386 54.452 55.300 -0.771 0.000 0.941 161 M CB 1.818 33.531 32.600 -1.479 0.000 1.579 161 M HN 0.365 nan 8.290 nan 0.000 0.427 162 L N 2.990 124.053 121.223 -0.267 0.000 2.319 162 L HA 0.912 5.252 4.340 0.000 0.000 0.281 162 L C 0.186 177.194 176.870 0.230 0.000 1.005 162 L CA -0.558 54.274 54.840 -0.013 0.000 0.828 162 L CB 1.530 43.521 42.059 -0.113 0.000 1.227 162 L HN 0.857 nan 8.230 nan 0.000 0.415 163 G N 0.908 109.888 108.800 0.299 0.000 2.619 163 G HA2 0.764 4.724 3.960 0.000 0.000 0.296 163 G HA3 0.764 4.724 3.960 0.000 0.000 0.296 163 G C -1.031 173.984 174.900 0.192 0.000 1.334 163 G CA -0.480 44.808 45.100 0.314 0.000 0.934 163 G HN 0.414 nan 8.290 nan 0.000 0.476 164 T N -1.818 112.811 114.554 0.125 0.000 2.916 164 T HA 0.719 5.069 4.350 0.000 0.000 0.298 164 T C 0.895 175.656 174.700 0.102 0.000 1.031 164 T CA 0.477 62.644 62.100 0.110 0.000 0.993 164 T CB 1.363 70.271 68.868 0.067 0.000 1.045 164 T HN 2.408 nan 8.240 nan 0.000 0.454 165 G N 2.765 111.640 108.800 0.124 0.000 2.594 165 G HA2 -0.366 3.595 3.960 0.000 0.000 0.297 165 G HA3 -0.366 3.595 3.960 0.000 0.000 0.297 165 G C 1.189 176.179 174.900 0.151 0.000 1.273 165 G CA 1.396 46.571 45.100 0.125 0.000 0.974 165 G HN 2.193 nan 8.290 nan 0.000 0.552 166 T N -1.018 113.637 114.554 0.170 0.000 3.093 166 T HA 0.155 4.506 4.350 0.000 0.000 0.270 166 T C 2.193 177.003 174.700 0.183 0.000 1.170 166 T CA 1.610 63.830 62.100 0.200 0.000 1.072 166 T CB -0.638 68.366 68.868 0.226 0.000 0.863 166 T HN 1.839 nan 8.240 nan 0.000 0.562 167 G N 0.834 109.711 108.800 0.127 0.000 2.598 167 G HA2 0.019 3.980 3.960 0.000 0.000 0.215 167 G HA3 0.019 3.980 3.960 0.000 0.000 0.215 167 G C 1.196 176.018 174.900 -0.130 0.000 1.131 167 G CA 0.322 45.425 45.100 0.004 0.000 0.785 167 G HN 0.548 nan 8.290 nan 0.000 0.539 168 I N 1.668 122.278 120.570 0.066 0.000 2.454 168 I HA 0.012 4.182 4.170 0.000 0.000 0.254 168 I C 2.812 178.957 176.117 0.047 0.000 1.156 168 I CA 0.632 62.033 61.300 0.168 0.000 1.433 168 I CB -0.361 37.896 38.000 0.428 0.000 1.082 168 I HN 0.175 nan 8.210 nan 0.000 0.432 169 A N 2.104 124.925 122.820 0.003 0.000 1.884 169 A HA -0.176 4.144 4.320 0.000 0.000 0.219 169 A C 0.121 177.581 177.584 -0.207 0.000 1.197 169 A CA 2.443 54.445 52.037 -0.059 0.000 0.637 169 A CB -2.399 16.589 19.000 -0.020 0.000 0.827 169 A HN 0.456 nan 8.150 nan 0.000 0.450 170 P HA -0.079 nan 4.420 nan 0.000 0.225 170 P C 0.944 177.947 177.300 -0.495 0.000 1.156 170 P CA 0.775 63.618 63.100 -0.428 0.000 0.787 170 P CB -0.199 31.182 31.700 -0.531 0.000 0.802 171 F N 0.903 120.628 119.950 -0.374 0.000 2.259 171 F HA 0.056 4.583 4.527 0.000 0.000 0.298 171 F C 2.757 178.538 175.800 -0.031 0.000 1.088 171 F CA 0.264 58.040 58.000 -0.374 0.000 1.358 171 F CB -1.504 37.358 39.000 -0.229 0.000 1.040 171 F HN -0.097 nan 8.300 nan 0.000 0.505 172 R N -0.191 120.434 120.500 0.209 0.000 2.148 172 R HA -0.117 4.223 4.340 0.000 0.000 0.227 172 R C 2.392 178.761 176.300 0.115 0.000 1.103 172 R CA 1.320 57.557 56.100 0.229 0.000 0.983 172 R CB -0.337 29.910 30.300 -0.088 0.000 0.874 172 R HN 0.191 nan 8.270 nan 0.000 0.451 173 S N -0.260 115.468 115.700 0.046 0.000 2.368 173 S HA -0.078 4.392 4.470 0.000 0.000 0.224 173 S C 1.566 176.314 174.600 0.247 0.000 1.029 173 S CA 0.813 59.064 58.200 0.085 0.000 0.988 173 S CB -0.234 63.011 63.200 0.074 0.000 0.838 173 S HN 0.336 nan 8.310 nan 0.000 0.462 174 F N 2.019 121.954 119.950 -0.025 0.000 2.051 174 F HA 0.026 4.554 4.527 0.001 0.000 0.296 174 F C 2.148 177.868 175.800 -0.133 0.000 1.122 174 F CA 0.797 58.727 58.000 -0.117 0.000 1.201 174 F CB -1.211 37.711 39.000 -0.129 0.000 0.978 174 F HN 0.186 nan 8.300 nan 0.000 0.472 175 L N -2.356 118.962 121.223 0.158 0.000 2.083 175 L HA -0.237 4.103 4.340 0.000 0.000 0.209 175 L C 2.322 179.160 176.870 -0.054 0.000 1.083 175 L CA 1.136 55.960 54.840 -0.026 0.000 0.752 175 L CB -0.795 41.295 42.059 0.052 0.000 0.899 175 L HN 0.176 nan 8.230 nan 0.000 0.433 176 W N 0.735 121.952 121.300 -0.138 0.000 2.388 176 W HA -0.155 4.505 4.660 0.000 0.000 0.294 176 W C 2.771 179.324 176.519 0.057 0.000 1.212 176 W CA 1.349 58.659 57.345 -0.059 0.000 1.271 176 W CB -0.127 29.363 29.460 0.050 0.000 1.126 176 W HN 0.064 nan 8.180 nan 0.000 0.535 177 K N -0.217 120.330 120.400 0.246 0.000 2.031 177 K HA -0.149 4.171 4.320 0.000 0.000 0.205 177 K C 1.932 178.613 176.600 0.135 0.000 1.049 177 K CA 1.587 57.989 56.287 0.191 0.000 0.939 177 K CB -0.344 32.147 32.500 -0.016 0.000 0.717 177 K HN 0.056 nan 8.250 nan 0.000 0.438 178 M N -0.544 118.996 119.600 -0.101 0.000 2.132 178 M HA -0.060 4.420 4.480 0.000 0.000 0.263 178 M C 1.052 177.128 176.300 -0.374 0.000 1.065 178 M CA 1.503 56.609 55.300 -0.323 0.000 1.122 178 M CB 0.038 32.050 32.600 -0.981 0.000 1.365 178 M HN 0.071 nan 8.290 nan 0.000 0.411 179 F N -2.624 117.320 119.950 -0.010 0.000 2.682 179 F HA 0.219 4.746 4.527 0.000 0.000 0.308 179 F C 1.073 176.946 175.800 0.122 0.000 1.093 179 F CA -0.175 57.811 58.000 -0.025 0.000 1.244 179 F CB 0.316 39.191 39.000 -0.208 0.000 1.052 179 F HN -0.022 nan 8.300 nan 0.000 0.573 180 F N 0.298 120.249 119.950 0.002 0.000 2.746 180 F HA 0.330 4.857 4.527 0.000 0.000 0.320 180 F C 0.334 176.089 175.800 -0.074 0.000 1.097 180 F CA -0.394 57.516 58.000 -0.149 0.000 1.195 180 F CB -0.078 38.617 39.000 -0.509 0.000 1.056 180 F HN -0.113 nan 8.300 nan 0.000 0.562 181 E N 0.109 120.417 120.200 0.181 0.000 2.317 181 E HA 0.376 4.726 4.350 0.000 0.000 0.270 181 E C -0.940 175.624 176.600 -0.061 0.000 0.885 181 E CA -1.102 55.315 56.400 0.028 0.000 0.760 181 E CB 2.517 32.261 29.700 0.073 0.000 1.227 181 E HN -0.305 nan 8.360 nan 0.000 0.434 182 K N 2.529 122.795 120.400 -0.222 0.000 2.334 182 K HA 0.243 4.563 4.320 0.000 0.000 0.265 182 K C -1.557 174.867 176.600 -0.294 0.000 1.039 182 K CA -0.312 55.887 56.287 -0.147 0.000 0.920 182 K CB 0.306 32.761 32.500 -0.074 0.000 1.160 182 K HN 0.466 nan 8.250 nan 0.000 0.451 183 H N 2.673 121.792 119.070 0.083 0.000 2.538 183 H HA 0.155 4.711 4.556 0.000 0.000 0.353 183 H C -0.526 174.844 175.328 0.071 0.000 1.109 183 H CA -0.500 55.597 56.048 0.081 0.000 1.192 183 H CB 2.120 31.951 29.762 0.115 0.000 1.555 183 H HN 0.735 nan 8.280 nan 0.000 0.518 184 E N 1.478 121.777 120.200 0.167 0.000 2.365 184 E HA -0.021 4.330 4.350 0.000 0.000 0.188 184 E C -0.232 176.427 176.600 0.099 0.000 1.102 184 E CA 0.292 56.754 56.400 0.103 0.000 0.927 184 E CB 0.347 30.089 29.700 0.070 0.000 1.073 184 E HN 0.576 nan 8.360 nan 0.000 0.467 185 D N -0.855 119.627 120.400 0.137 0.000 2.097 185 D HA -0.068 4.572 4.640 0.000 0.000 0.325 185 D C -0.353 176.044 176.300 0.162 0.000 1.087 185 D CA -0.146 53.923 54.000 0.115 0.000 0.917 185 D CB 0.237 41.093 40.800 0.093 0.000 1.784 185 D HN 0.064 nan 8.370 nan 0.000 0.532 186 Y N 2.717 123.046 120.300 0.047 0.000 2.491 186 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 186 Y C -0.513 175.445 175.900 0.097 0.000 0.969 186 Y CA -0.290 57.835 58.100 0.042 0.000 1.241 186 Y CB 0.826 39.263 38.460 -0.040 0.000 1.105 186 Y HN -0.248 nan 8.280 nan 0.000 0.503 187 Q N 7.072 126.772 119.800 -0.166 0.000 2.454 187 Q HA 0.209 4.549 4.340 0.000 0.000 0.255 187 Q C -1.420 174.410 176.000 -0.284 0.000 1.034 187 Q CA -0.847 54.882 55.803 -0.124 0.000 0.736 187 Q CB 0.557 29.265 28.738 -0.049 0.000 1.210 187 Q HN 0.674 nan 8.270 nan 0.000 0.500 188 F N 3.821 123.455 119.950 -0.526 0.000 2.543 188 F HA 0.133 4.660 4.527 0.000 0.000 0.375 188 F C 0.373 176.064 175.800 -0.181 0.000 1.075 188 F CA 0.775 58.469 58.000 -0.511 0.000 1.225 188 F CB 0.531 39.241 39.000 -0.483 0.000 1.099 188 F HN 0.554 nan 8.300 nan 0.000 0.561 189 N N 3.463 121.635 118.700 -0.881 0.000 2.301 189 N HA 0.146 4.886 4.740 0.000 0.000 0.247 189 N C 0.318 175.438 175.510 -0.650 0.000 1.347 189 N CA 0.161 52.860 53.050 -0.586 0.000 0.844 189 N CB 0.820 39.138 38.487 -0.281 0.000 1.332 189 N HN 0.798 nan 8.380 nan 0.000 0.494 190 G N 0.366 108.418 108.800 -1.247 0.000 2.773 190 G HA2 0.499 4.459 3.960 0.000 0.000 0.186 190 G HA3 0.499 4.459 3.960 0.000 0.000 0.186 190 G C -0.816 173.923 174.900 -0.267 0.000 1.411 190 G CA -0.149 44.598 45.100 -0.587 0.000 1.054 190 G HN 0.097 nan 8.290 nan 0.000 0.579 191 L N -0.269 121.064 121.223 0.183 0.000 2.365 191 L HA 0.809 5.149 4.340 0.000 0.000 0.273 191 L C -0.221 176.986 176.870 0.561 0.000 1.000 191 L CA -0.920 54.121 54.840 0.335 0.000 0.819 191 L CB 1.610 43.790 42.059 0.200 0.000 1.284 191 L HN 0.701 nan 8.230 nan 0.000 0.418 192 A N 4.540 127.714 122.820 0.589 0.000 2.335 192 A HA 0.640 4.960 4.320 0.000 0.000 0.304 192 A C -1.999 175.845 177.584 0.432 0.000 1.118 192 A CA -0.427 51.936 52.037 0.543 0.000 0.757 192 A CB 0.698 20.055 19.000 0.595 0.000 1.188 192 A HN 0.697 nan 8.150 nan 0.000 0.460 193 W N 3.979 125.332 121.300 0.088 0.000 2.538 193 W HA 0.616 5.277 4.660 0.000 0.000 0.322 193 W C -2.028 174.368 176.519 -0.205 0.000 1.028 193 W CA -1.419 55.831 57.345 -0.158 0.000 1.228 193 W CB 1.673 31.074 29.460 -0.098 0.000 1.356 193 W HN 0.584 nan 8.180 nan 0.000 0.452 194 L N 6.447 127.661 121.223 -0.014 0.000 2.329 194 L HA 0.681 5.021 4.340 0.000 0.000 0.279 194 L C -1.790 174.821 176.870 -0.431 0.000 1.014 194 L CA -0.294 54.438 54.840 -0.181 0.000 0.814 194 L CB 1.190 43.151 42.059 -0.165 0.000 1.257 194 L HN 0.192 nan 8.230 nan 0.000 0.424 195 F N 5.852 125.685 119.950 -0.196 0.000 2.507 195 F HA 0.585 5.112 4.527 0.000 0.000 0.328 195 F C -0.772 174.999 175.800 -0.049 0.000 1.136 195 F CA -0.568 57.339 58.000 -0.155 0.000 0.930 195 F CB 1.943 40.830 39.000 -0.189 0.000 1.166 195 F HN 0.316 nan 8.300 nan 0.000 0.436 196 L N 3.418 124.741 121.223 0.166 0.000 2.356 196 L HA 0.879 5.220 4.340 0.000 0.000 0.277 196 L C -0.389 176.653 176.870 0.287 0.000 0.996 196 L CA -0.373 54.622 54.840 0.257 0.000 0.822 196 L CB 1.643 43.916 42.059 0.357 0.000 1.256 196 L HN 0.579 nan 8.230 nan 0.000 0.413 197 G N 4.546 113.485 108.800 0.231 0.000 2.372 197 G HA2 0.641 4.601 3.960 0.000 0.000 0.323 197 G HA3 0.641 4.601 3.960 0.000 0.000 0.323 197 G C -1.173 173.829 174.900 0.170 0.000 1.152 197 G CA -0.101 45.119 45.100 0.200 0.000 0.906 197 G HN 1.053 nan 8.290 nan 0.000 0.460 198 V N 0.413 120.412 119.914 0.142 0.000 3.188 198 V HA 0.680 4.800 4.120 0.000 0.000 0.305 198 V C -2.597 173.540 176.094 0.072 0.000 1.232 198 V CA -1.970 60.390 62.300 0.100 0.000 1.043 198 V CB 1.804 33.671 31.823 0.073 0.000 1.068 198 V HN 0.441 nan 8.190 nan 0.000 0.439 199 P HA 0.084 nan 4.420 nan 0.000 0.209 199 P C 0.753 178.058 177.300 0.008 0.000 1.203 199 P CA 1.928 65.051 63.100 0.038 0.000 0.916 199 P CB -0.058 31.670 31.700 0.047 0.000 0.763 200 T N -4.193 110.363 114.554 0.004 0.000 2.884 200 T HA 0.332 4.682 4.350 0.000 0.000 0.277 200 T C 1.316 175.999 174.700 -0.028 0.000 0.976 200 T CA -0.384 61.709 62.100 -0.012 0.000 0.956 200 T CB 0.779 69.641 68.868 -0.011 0.000 1.113 200 T HN -0.239 nan 8.240 nan 0.000 0.554 201 S N 0.282 115.958 115.700 -0.040 0.000 2.414 201 S HA -0.026 4.444 4.470 0.000 0.000 0.227 201 S C 2.116 176.667 174.600 -0.081 0.000 1.022 201 S CA 1.042 59.201 58.200 -0.068 0.000 0.958 201 S CB -0.631 62.533 63.200 -0.060 0.000 0.797 201 S HN 0.885 nan 8.310 nan 0.000 0.493 202 S N 0.669 116.332 115.700 -0.061 0.000 2.595 202 S HA 0.111 4.582 4.470 0.000 0.000 0.235 202 S C 1.167 175.723 174.600 -0.072 0.000 0.974 202 S CA 0.326 58.486 58.200 -0.067 0.000 0.942 202 S CB -0.093 63.077 63.200 -0.051 0.000 0.766 202 S HN 0.282 nan 8.310 nan 0.000 0.536 203 S N 0.442 116.105 115.700 -0.062 0.000 2.559 203 S HA 0.378 4.848 4.470 0.000 0.000 0.226 203 S C 0.389 174.954 174.600 -0.058 0.000 1.000 203 S CA -0.506 57.665 58.200 -0.048 0.000 0.948 203 S CB -0.011 63.183 63.200 -0.010 0.000 0.870 203 S HN 0.401 nan 8.310 nan 0.000 0.497 204 L N 2.296 123.459 121.223 -0.099 0.000 2.483 204 L HA 0.255 4.595 4.340 0.000 0.000 0.276 204 L C -0.486 176.319 176.870 -0.109 0.000 1.213 204 L CA 0.273 55.035 54.840 -0.130 0.000 0.843 204 L CB 0.354 42.234 42.059 -0.299 0.000 1.107 204 L HN 0.138 nan 8.230 nan 0.000 0.487 205 L N 3.705 124.911 121.223 -0.028 0.000 2.385 205 L HA 0.316 4.656 4.340 0.000 0.000 0.273 205 L C -0.786 176.084 176.870 -0.000 0.000 0.990 205 L CA -0.818 53.906 54.840 -0.194 0.000 0.821 205 L CB 1.340 43.241 42.059 -0.264 0.000 1.279 205 L HN 0.537 nan 8.230 nan 0.000 0.412 206 Y N 0.535 120.841 120.300 0.011 0.000 4.409 206 Y HA -0.322 4.228 4.550 0.001 0.000 0.228 206 Y C 1.720 177.544 175.900 -0.127 0.000 1.108 206 Y CA 0.893 58.893 58.100 -0.166 0.000 1.955 206 Y CB -1.860 36.354 38.460 -0.409 0.000 1.615 206 Y HN 0.645 nan 8.280 nan 0.000 0.665 207 K N 0.591 121.103 120.400 0.187 0.000 2.044 207 K HA -0.281 4.039 4.320 0.000 0.000 0.210 207 K C 1.793 178.552 176.600 0.265 0.000 1.049 207 K CA 2.139 58.609 56.287 0.305 0.000 0.927 207 K CB -0.050 32.471 32.500 0.035 0.000 0.713 207 K HN 0.455 nan 8.250 nan 0.000 0.443 208 E N 0.723 121.004 120.200 0.134 0.000 2.070 208 E HA -0.202 4.148 4.350 0.000 0.000 0.197 208 E C 1.819 178.504 176.600 0.142 0.000 1.004 208 E CA 1.855 58.328 56.400 0.122 0.000 0.805 208 E CB 0.051 29.797 29.700 0.076 0.000 0.744 208 E HN 0.342 nan 8.360 nan 0.000 0.451 209 E N -0.760 119.491 120.200 0.085 0.000 2.058 209 E HA -0.204 4.146 4.350 0.000 0.000 0.194 209 E C 1.951 178.590 176.600 0.064 0.000 0.997 209 E CA 1.230 57.670 56.400 0.067 0.000 0.801 209 E CB -0.253 29.407 29.700 -0.066 0.000 0.746 209 E HN 0.260 nan 8.360 nan 0.000 0.450 210 F N 1.578 121.674 119.950 0.243 0.000 2.134 210 F HA -0.130 4.397 4.527 0.000 0.000 0.299 210 F C 2.404 178.376 175.800 0.286 0.000 1.097 210 F CA 0.908 59.062 58.000 0.256 0.000 1.264 210 F CB -0.560 38.682 39.000 0.403 0.000 1.001 210 F HN -0.062 nan 8.300 nan 0.000 0.479 211 E N 0.513 120.973 120.200 0.434 0.000 2.110 211 E HA -0.237 4.113 4.350 0.000 0.000 0.193 211 E C 2.177 178.904 176.600 0.212 0.000 0.988 211 E CA 1.028 57.606 56.400 0.298 0.000 0.804 211 E CB -0.448 29.397 29.700 0.243 0.000 0.745 211 E HN 0.424 nan 8.360 nan 0.000 0.458 212 K N 0.633 121.152 120.400 0.197 0.000 2.057 212 K HA -0.099 4.222 4.320 0.000 0.000 0.207 212 K C 2.213 178.904 176.600 0.151 0.000 1.049 212 K CA 1.281 57.666 56.287 0.164 0.000 0.931 212 K CB -0.033 32.586 32.500 0.198 0.000 0.714 212 K HN 0.050 nan 8.250 nan 0.000 0.440 213 M N 0.401 120.070 119.600 0.116 0.000 2.229 213 M HA -0.129 4.351 4.480 0.000 0.000 0.264 213 M C 2.253 178.525 176.300 -0.048 0.000 1.063 213 M CA 1.365 56.617 55.300 -0.080 0.000 1.114 213 M CB -0.218 32.123 32.600 -0.433 0.000 1.387 213 M HN 0.094 nan 8.290 nan 0.000 0.420 214 K N 1.399 121.912 120.400 0.188 0.000 2.001 214 K HA -0.204 4.117 4.320 0.000 0.000 0.208 214 K C 1.884 178.498 176.600 0.023 0.000 1.048 214 K CA 2.012 58.399 56.287 0.166 0.000 0.932 214 K CB 0.007 32.580 32.500 0.122 0.000 0.715 214 K HN 0.518 nan 8.250 nan 0.000 0.437 215 E N 0.414 120.636 120.200 0.036 0.000 2.150 215 E HA -0.202 4.148 4.350 0.000 0.000 0.193 215 E C 1.846 178.442 176.600 -0.006 0.000 0.985 215 E CA 1.138 57.544 56.400 0.012 0.000 0.814 215 E CB -0.083 29.633 29.700 0.027 0.000 0.752 215 E HN 0.162 nan 8.360 nan 0.000 0.466 216 K N 0.711 121.108 120.400 -0.005 0.000 2.365 216 K HA 0.061 4.381 4.320 0.000 0.000 0.199 216 K C 0.008 176.575 176.600 -0.055 0.000 1.045 216 K CA 0.920 57.200 56.287 -0.011 0.000 0.962 216 K CB 0.187 32.708 32.500 0.035 0.000 0.759 216 K HN 0.195 nan 8.250 nan 0.000 0.469 217 A N 1.211 123.960 122.820 -0.119 0.000 3.399 217 A HA 0.243 4.563 4.320 0.000 0.000 0.262 217 A C -2.253 175.248 177.584 -0.138 0.000 1.145 217 A CA -0.842 51.104 52.037 -0.152 0.000 0.916 217 A CB 0.715 19.534 19.000 -0.302 0.000 1.360 217 A HN 0.081 nan 8.150 nan 0.000 0.628 218 P HA -0.175 nan 4.420 nan 0.000 0.223 218 P C 0.660 177.905 177.300 -0.092 0.000 1.144 218 P CA 1.197 64.245 63.100 -0.086 0.000 0.783 218 P CB 0.429 32.089 31.700 -0.066 0.000 0.771 219 E N 0.049 120.208 120.200 -0.068 0.000 2.190 219 E HA -0.027 4.323 4.350 0.000 0.000 0.191 219 E C 1.079 177.661 176.600 -0.030 0.000 0.978 219 E CA 0.792 57.160 56.400 -0.053 0.000 0.839 219 E CB -0.390 29.289 29.700 -0.035 0.000 0.787 219 E HN 0.472 nan 8.360 nan 0.000 0.473 220 N N -0.686 118.021 118.700 0.012 0.000 2.250 220 N HA 0.061 4.801 4.740 0.000 0.000 0.190 220 N C -0.551 175.146 175.510 0.312 0.000 1.116 220 N CA -0.084 53.070 53.050 0.173 0.000 0.881 220 N CB 0.564 39.266 38.487 0.358 0.000 1.006 220 N HN -0.060 nan 8.380 nan 0.000 0.491 221 F N 1.652 121.514 119.950 -0.147 0.000 2.507 221 F HA 0.508 5.035 4.527 0.000 0.000 0.328 221 F C -0.774 174.883 175.800 -0.238 0.000 1.136 221 F CA -1.206 56.705 58.000 -0.148 0.000 0.930 221 F CB 0.974 39.729 39.000 -0.407 0.000 1.166 221 F HN -0.304 nan 8.300 nan 0.000 0.436 222 R N 5.331 125.331 120.500 -0.833 0.000 2.460 222 R HA 0.708 5.049 4.340 0.000 0.000 0.303 222 R C -1.794 173.730 176.300 -1.294 0.000 0.968 222 R CA -1.131 54.324 56.100 -1.076 0.000 0.889 222 R CB 2.047 31.465 30.300 -1.469 0.000 1.123 222 R HN 0.629 nan 8.270 nan 0.000 0.455 223 L N 2.326 122.925 121.223 -1.040 0.000 2.376 223 L HA 0.441 4.781 4.340 0.000 0.000 0.275 223 L C -1.491 174.956 176.870 -0.705 0.000 0.987 223 L CA -0.093 54.196 54.840 -0.919 0.000 0.828 223 L CB 1.875 43.465 42.059 -0.782 0.000 1.249 223 L HN 0.580 nan 8.230 nan 0.000 0.409 224 D N 5.125 125.073 120.400 -0.753 0.000 2.620 224 D HA 0.328 4.968 4.640 0.000 0.000 0.252 224 D C -1.053 174.990 176.300 -0.429 0.000 1.207 224 D CA -0.076 53.602 54.000 -0.536 0.000 0.884 224 D CB 1.540 41.986 40.800 -0.589 0.000 1.262 224 D HN 0.204 nan 8.370 nan 0.000 0.552 225 F N 1.035 120.989 119.950 0.008 0.000 2.408 225 F HA 0.588 5.115 4.527 0.000 0.000 0.325 225 F C 0.701 176.561 175.800 0.099 0.000 1.082 225 F CA -0.939 57.097 58.000 0.061 0.000 1.032 225 F CB 1.443 40.480 39.000 0.062 0.000 1.259 225 F HN 0.292 nan 8.300 nan 0.000 0.503 226 A N 1.480 124.495 122.820 0.325 0.000 2.855 226 A HA 0.581 4.901 4.320 0.000 0.000 0.313 226 A C -1.591 176.073 177.584 0.133 0.000 1.173 226 A CA -0.483 51.676 52.037 0.204 0.000 0.753 226 A CB 0.037 19.158 19.000 0.202 0.000 1.200 226 A HN 0.435 nan 8.150 nan 0.000 0.442 227 V N 3.189 123.154 119.914 0.086 0.000 2.338 227 V HA 0.099 4.219 4.120 0.000 0.000 0.255 227 V C 1.714 177.784 176.094 -0.039 0.000 1.082 227 V CA 0.678 62.994 62.300 0.026 0.000 0.951 227 V CB 0.105 31.934 31.823 0.011 0.000 1.102 227 V HN 1.051 nan 8.190 nan 0.000 0.489 228 S N 4.503 120.151 115.700 -0.087 0.000 2.465 228 S HA -0.134 4.337 4.470 0.000 0.000 0.241 228 S C 1.536 176.019 174.600 -0.195 0.000 1.000 228 S CA 0.778 58.820 58.200 -0.262 0.000 0.964 228 S CB -0.160 62.753 63.200 -0.479 0.000 0.763 228 S HN 0.688 nan 8.310 nan 0.000 0.512 229 R N 0.632 121.080 120.500 -0.087 0.000 2.334 229 R HA 0.278 4.618 4.340 0.000 0.000 0.216 229 R C 0.599 176.872 176.300 -0.045 0.000 0.905 229 R CA 0.520 56.586 56.100 -0.056 0.000 1.064 229 R CB -0.045 30.243 30.300 -0.021 0.000 1.046 229 R HN 0.686 nan 8.270 nan 0.000 0.508 230 E N -0.299 119.875 120.200 -0.045 0.000 2.676 230 E HA 0.129 4.479 4.350 0.000 0.000 0.225 230 E C -0.262 176.325 176.600 -0.023 0.000 0.944 230 E CA -0.017 56.366 56.400 -0.027 0.000 1.156 230 E CB 1.025 30.715 29.700 -0.017 0.000 1.117 230 E HN 0.110 nan 8.360 nan 0.000 0.523 231 Q N 0.893 120.672 119.800 -0.035 0.000 2.365 231 Q HA 0.617 4.957 4.340 0.000 0.000 0.269 231 Q C -1.234 174.742 176.000 -0.040 0.000 1.061 231 Q CA -0.722 55.069 55.803 -0.020 0.000 0.816 231 Q CB 3.449 32.191 28.738 0.006 0.000 1.325 231 Q HN -0.110 nan 8.270 nan 0.000 0.446 232 V N 2.207 122.109 119.914 -0.020 0.000 2.962 232 V HA 0.398 4.518 4.120 0.000 0.000 0.313 232 V C -0.558 175.532 176.094 -0.006 0.000 1.099 232 V CA -0.601 61.685 62.300 -0.022 0.000 0.971 232 V CB 2.256 34.068 31.823 -0.017 0.000 1.028 232 V HN 0.941 nan 8.190 nan 0.000 0.430 233 N N 1.802 120.500 118.700 -0.004 0.000 2.717 233 N HA 0.239 4.979 4.740 0.000 0.000 0.314 233 N C 0.618 176.127 175.510 -0.002 0.000 1.324 233 N CA -0.078 52.973 53.050 0.003 0.000 0.902 233 N CB 0.035 38.526 38.487 0.008 0.000 1.126 233 N HN 0.542 nan 8.380 nan 0.000 0.579 234 D N -0.029 120.368 120.400 -0.006 0.000 2.421 234 D HA -0.221 4.420 4.640 0.000 0.000 0.195 234 D C 0.797 177.094 176.300 -0.006 0.000 1.022 234 D CA 2.725 56.720 54.000 -0.009 0.000 0.871 234 D CB -0.147 40.644 40.800 -0.014 0.000 1.026 234 D HN 0.592 nan 8.370 nan 0.000 0.462 235 K N -0.440 119.957 120.400 -0.005 0.000 2.569 235 K HA 0.294 4.614 4.320 0.000 0.000 0.193 235 K C 0.980 177.581 176.600 0.000 0.000 1.026 235 K CA 0.629 56.915 56.287 -0.002 0.000 1.093 235 K CB 0.153 32.652 32.500 -0.001 0.000 0.849 235 K HN 0.328 nan 8.250 nan 0.000 0.509 236 G N 1.023 109.822 108.800 -0.001 0.000 2.153 236 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 236 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 236 G C -0.523 174.376 174.900 -0.002 0.000 0.994 236 G CA -0.028 45.071 45.100 -0.002 0.000 0.698 236 G HN 0.451 nan 8.290 nan 0.000 0.521 237 E N 0.238 120.440 120.200 0.003 0.000 2.349 237 E HA 0.407 4.757 4.350 0.000 0.000 0.265 237 E C 0.478 177.068 176.600 -0.017 0.000 1.064 237 E CA -0.550 55.857 56.400 0.012 0.000 0.886 237 E CB 0.931 30.651 29.700 0.032 0.000 1.036 237 E HN 0.272 nan 8.360 nan 0.000 0.413 238 K N 1.502 121.878 120.400 -0.041 0.000 2.448 238 K HA -0.015 4.305 4.320 0.000 0.000 0.278 238 K C -0.055 176.391 176.600 -0.255 0.000 1.009 238 K CA 0.019 56.186 56.287 -0.199 0.000 0.995 238 K CB 0.304 32.602 32.500 -0.337 0.000 0.917 238 K HN 0.267 nan 8.250 nan 0.000 0.481 239 M N 5.158 124.604 119.600 -0.258 0.000 2.775 239 M HA 0.130 4.610 4.480 0.000 0.000 0.313 239 M C -1.493 174.693 176.300 -0.190 0.000 1.429 239 M CA 0.192 55.407 55.300 -0.143 0.000 1.494 239 M CB -0.425 32.148 32.600 -0.045 0.000 1.274 239 M HN 0.329 nan 8.290 nan 0.000 0.491 240 Y N 1.773 122.102 120.300 0.048 0.000 2.408 240 Y HA 0.292 4.843 4.550 0.000 0.000 0.324 240 Y C 1.452 177.383 175.900 0.051 0.000 1.302 240 Y CA -0.477 57.650 58.100 0.045 0.000 1.384 240 Y CB 0.448 38.923 38.460 0.025 0.000 1.367 240 Y HN 0.544 nan 8.280 nan 0.000 0.525 241 I N 0.916 121.624 120.570 0.229 0.000 2.335 241 I HA -0.304 3.866 4.170 0.000 0.000 0.251 241 I C 2.115 178.252 176.117 0.032 0.000 1.129 241 I CA 1.503 62.880 61.300 0.129 0.000 1.402 241 I CB -0.140 37.921 38.000 0.102 0.000 1.069 241 I HN 0.757 nan 8.210 nan 0.000 0.424 242 Q N -0.476 119.346 119.800 0.037 0.000 2.245 242 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 242 Q C 1.786 177.783 176.000 -0.005 0.000 0.955 242 Q CA 1.695 57.477 55.803 -0.033 0.000 0.870 242 Q CB -0.973 27.748 28.738 -0.028 0.000 0.945 242 Q HN 0.368 nan 8.270 nan 0.000 0.461 243 T N 1.655 116.251 114.554 0.070 0.000 2.708 243 T HA -0.140 4.210 4.350 0.000 0.000 0.266 243 T C 1.821 176.565 174.700 0.073 0.000 1.037 243 T CA 1.752 63.894 62.100 0.070 0.000 1.146 243 T CB -0.151 68.774 68.868 0.096 0.000 0.865 243 T HN 0.288 nan 8.240 nan 0.000 0.435 244 R N 1.206 121.778 120.500 0.119 0.000 2.075 244 R HA 0.135 4.475 4.340 0.000 0.000 0.232 244 R C 2.319 178.787 176.300 0.279 0.000 1.126 244 R CA 1.506 57.744 56.100 0.231 0.000 0.963 244 R CB -0.664 29.827 30.300 0.319 0.000 0.858 244 R HN 0.375 nan 8.270 nan 0.000 0.435 245 M N -0.094 119.502 119.600 -0.007 0.000 2.108 245 M HA -0.128 4.352 4.480 0.000 0.000 0.261 245 M C 2.273 178.569 176.300 -0.006 0.000 1.066 245 M CA 1.908 57.055 55.300 -0.255 0.000 1.107 245 M CB -0.445 31.841 32.600 -0.523 0.000 1.356 245 M HN 0.355 nan 8.290 nan 0.000 0.406 246 A N 0.437 123.243 122.820 -0.023 0.000 1.915 246 A HA -0.286 4.035 4.320 0.000 0.000 0.220 246 A C 1.904 179.478 177.584 -0.017 0.000 1.198 246 A CA 2.074 54.095 52.037 -0.027 0.000 0.647 246 A CB -1.044 17.939 19.000 -0.029 0.000 0.825 246 A HN 0.641 nan 8.150 nan 0.000 0.456 247 Q N -2.262 117.519 119.800 -0.032 0.000 2.522 247 Q HA -0.182 4.158 4.340 0.000 0.000 0.216 247 Q C 0.309 176.051 176.000 -0.431 0.000 0.986 247 Q CA 1.369 57.035 55.803 -0.228 0.000 0.901 247 Q CB -0.254 28.299 28.738 -0.309 0.000 0.954 247 Q HN 0.936 nan 8.270 nan 0.000 0.502 248 Y N -2.236 118.114 120.300 0.084 0.000 2.675 248 Y HA 0.368 4.918 4.550 0.000 0.000 0.248 248 Y C 1.599 177.537 175.900 0.064 0.000 1.161 248 Y CA -0.128 58.053 58.100 0.135 0.000 1.203 248 Y CB 0.046 38.635 38.460 0.216 0.000 1.262 248 Y HN 0.034 nan 8.280 nan 0.000 0.544 249 A N 1.336 124.218 122.820 0.104 0.000 1.879 249 A HA -0.404 3.917 4.320 0.000 0.000 0.222 249 A C 2.045 179.705 177.584 0.127 0.000 1.368 249 A CA 2.885 54.955 52.037 0.055 0.000 0.707 249 A CB -0.756 18.231 19.000 -0.021 0.000 0.846 249 A HN 0.531 nan 8.150 nan 0.000 0.468 250 E N -0.104 120.164 120.200 0.115 0.000 2.187 250 E HA -0.216 4.134 4.350 0.000 0.000 0.199 250 E C 1.759 178.498 176.600 0.232 0.000 1.004 250 E CA 1.706 58.203 56.400 0.162 0.000 0.813 250 E CB -0.438 29.325 29.700 0.106 0.000 0.736 250 E HN 0.860 nan 8.360 nan 0.000 0.468 251 E N 0.395 120.738 120.200 0.238 0.000 2.042 251 E HA -0.024 4.326 4.350 0.000 0.000 0.189 251 E C 2.033 178.787 176.600 0.257 0.000 0.974 251 E CA 0.427 56.991 56.400 0.274 0.000 0.806 251 E CB -0.062 29.868 29.700 0.384 0.000 0.769 251 E HN 0.253 nan 8.360 nan 0.000 0.451 252 L N 0.724 122.075 121.223 0.212 0.000 2.043 252 L HA -0.215 4.125 4.340 0.000 0.000 0.212 252 L C 2.536 179.515 176.870 0.182 0.000 1.075 252 L CA 1.358 56.265 54.840 0.112 0.000 0.752 252 L CB -0.612 41.430 42.059 -0.028 0.000 0.891 252 L HN 0.497 nan 8.230 nan 0.000 0.432 253 W N 1.259 122.580 121.300 0.035 0.000 2.358 253 W HA -0.239 4.422 4.660 0.001 0.000 0.303 253 W C 2.280 178.845 176.519 0.076 0.000 1.208 253 W CA 1.672 59.042 57.345 0.042 0.000 1.274 253 W CB 0.082 29.544 29.460 0.002 0.000 1.138 253 W HN 0.168 nan 8.180 nan 0.000 0.515 254 E N 0.736 121.009 120.200 0.122 0.000 2.077 254 E HA -0.196 4.154 4.350 0.000 0.000 0.193 254 E C 2.299 178.883 176.600 -0.025 0.000 0.989 254 E CA 1.660 58.068 56.400 0.013 0.000 0.800 254 E CB -0.926 28.841 29.700 0.112 0.000 0.746 254 E HN 0.298 nan 8.360 nan 0.000 0.452 255 L N -0.200 121.055 121.223 0.054 0.000 2.131 255 L HA -0.148 4.192 4.340 0.000 0.000 0.210 255 L C 2.265 179.138 176.870 0.005 0.000 1.092 255 L CA 0.701 55.581 54.840 0.066 0.000 0.759 255 L CB -0.245 41.903 42.059 0.148 0.000 0.903 255 L HN 0.197 nan 8.230 nan 0.000 0.435 256 L N -0.470 120.727 121.223 -0.045 0.000 2.291 256 L HA -0.139 4.201 4.340 0.000 0.000 0.214 256 L C 2.056 178.844 176.870 -0.136 0.000 1.120 256 L CA 0.878 55.683 54.840 -0.059 0.000 0.799 256 L CB -0.183 41.877 42.059 0.002 0.000 0.925 256 L HN 0.213 nan 8.230 nan 0.000 0.446 257 K N -0.001 120.248 120.400 -0.251 0.000 2.444 257 K HA 0.015 4.335 4.320 0.000 0.000 0.193 257 K C 0.478 177.023 176.600 -0.092 0.000 1.024 257 K CA 0.112 56.273 56.287 -0.209 0.000 1.077 257 K CB 0.252 32.564 32.500 -0.314 0.000 0.833 257 K HN 0.163 nan 8.250 nan 0.000 0.517 258 K N 1.750 122.110 120.400 -0.067 0.000 2.095 258 K HA 0.006 4.326 4.320 0.000 0.000 0.252 258 K C 0.626 177.191 176.600 -0.059 0.000 0.977 258 K CA -0.283 55.981 56.287 -0.038 0.000 0.900 258 K CB 1.067 33.562 32.500 -0.008 0.000 1.060 258 K HN -0.050 nan 8.250 nan 0.000 0.449 259 D N 0.869 121.239 120.400 -0.050 0.000 2.333 259 D HA -0.113 4.527 4.640 0.000 0.000 0.208 259 D C 0.224 176.447 176.300 -0.129 0.000 0.984 259 D CA 0.440 54.390 54.000 -0.084 0.000 0.873 259 D CB -0.020 40.754 40.800 -0.043 0.000 0.935 259 D HN 0.534 nan 8.370 nan 0.000 0.521 260 N N 0.440 119.106 118.700 -0.057 0.000 2.321 260 N HA 0.025 4.765 4.740 0.000 0.000 0.242 260 N C -0.753 174.776 175.510 0.031 0.000 1.141 260 N CA -0.322 52.741 53.050 0.021 0.000 0.864 260 N CB 0.033 38.606 38.487 0.142 0.000 1.100 260 N HN -0.182 nan 8.380 nan 0.000 0.510 261 T N 1.213 115.667 114.554 -0.167 0.000 2.758 261 T HA 0.435 4.785 4.350 0.000 0.000 0.285 261 T C -0.943 173.599 174.700 -0.264 0.000 0.981 261 T CA -0.261 61.809 62.100 -0.050 0.000 0.965 261 T CB 0.306 69.171 68.868 -0.006 0.000 0.927 261 T HN 0.046 nan 8.240 nan 0.000 0.448 262 F N 2.210 122.221 119.950 0.103 0.000 2.449 262 F HA 0.545 5.072 4.527 0.000 0.000 0.342 262 F C 0.007 175.778 175.800 -0.048 0.000 1.127 262 F CA -1.063 56.948 58.000 0.018 0.000 0.975 262 F CB 1.406 40.471 39.000 0.109 0.000 1.146 262 F HN 0.187 nan 8.300 nan 0.000 0.444 263 V N 4.023 123.874 119.914 -0.105 0.000 2.472 263 V HA 0.406 4.527 4.120 0.000 0.000 0.290 263 V C -0.933 174.837 176.094 -0.540 0.000 1.037 263 V CA -0.983 61.156 62.300 -0.267 0.000 0.908 263 V CB 1.329 32.902 31.823 -0.417 0.000 0.985 263 V HN 0.550 nan 8.190 nan 0.000 0.454 264 Y N 3.740 123.908 120.300 -0.219 0.000 2.462 264 Y HA 0.704 5.254 4.550 0.000 0.000 0.346 264 Y C 0.014 175.856 175.900 -0.097 0.000 0.976 264 Y CA -0.715 57.326 58.100 -0.097 0.000 1.044 264 Y CB 2.170 40.680 38.460 0.083 0.000 1.230 264 Y HN 0.528 nan 8.280 nan 0.000 0.455 265 M N 4.315 123.986 119.600 0.118 0.000 2.213 265 M HA 0.604 5.084 4.480 0.000 0.000 0.286 265 M C -2.083 174.306 176.300 0.148 0.000 1.008 265 M CA -0.254 55.108 55.300 0.103 0.000 0.937 265 M CB 1.170 33.711 32.600 -0.099 0.000 1.600 265 M HN 0.871 nan 8.290 nan 0.000 0.450 266 C N 4.030 123.424 119.300 0.155 0.000 2.698 266 C HA 1.032 5.492 4.460 0.000 0.000 0.309 266 C C 0.201 175.124 174.990 -0.111 0.000 1.186 266 C CA 1.011 60.002 59.018 -0.046 0.000 1.474 266 C CB 1.189 28.774 27.740 -0.258 0.000 2.020 266 C HN 1.162 nan 8.230 nan 0.000 0.474 267 G N 3.656 112.262 108.800 -0.324 0.000 2.278 267 G HA2 0.235 4.195 3.960 0.000 0.000 0.265 267 G HA3 0.235 4.195 3.960 0.000 0.000 0.265 267 G C -1.796 172.639 174.900 -0.774 0.000 1.329 267 G CA -0.761 44.076 45.100 -0.439 0.000 1.017 267 G HN 0.808 nan 8.290 nan 0.000 0.472 268 L N 1.638 122.628 121.223 -0.388 0.000 2.540 268 L HA 0.233 4.573 4.340 0.000 0.000 0.276 268 L C 2.248 178.981 176.870 -0.229 0.000 1.212 268 L CA 0.466 55.139 54.840 -0.278 0.000 0.893 268 L CB 0.507 42.513 42.059 -0.089 0.000 1.138 268 L HN 0.801 nan 8.230 nan 0.000 0.491 269 K N 3.057 123.343 120.400 -0.189 0.000 2.107 269 K HA -0.213 4.107 4.320 0.000 0.000 0.211 269 K C 1.584 178.147 176.600 -0.061 0.000 1.049 269 K CA 1.865 58.091 56.287 -0.103 0.000 0.927 269 K CB -0.224 32.248 32.500 -0.046 0.000 0.714 269 K HN 0.923 nan 8.250 nan 0.000 0.452 270 G N 1.663 110.431 108.800 -0.055 0.000 2.586 270 G HA2 -0.207 3.754 3.960 0.000 0.000 0.215 270 G HA3 -0.207 3.754 3.960 0.000 0.000 0.215 270 G C 1.426 176.299 174.900 -0.045 0.000 1.128 270 G CA 0.797 45.870 45.100 -0.045 0.000 0.774 270 G HN 0.542 nan 8.290 nan 0.000 0.543 271 M N -1.065 118.510 119.600 -0.041 0.000 2.349 271 M HA 0.278 4.758 4.480 0.000 0.000 0.266 271 M C 2.006 178.308 176.300 0.004 0.000 1.076 271 M CA 1.536 56.821 55.300 -0.025 0.000 1.126 271 M CB -0.200 32.390 32.600 -0.017 0.000 1.392 271 M HN 0.152 nan 8.290 nan 0.000 0.440 272 E N 1.380 121.595 120.200 0.024 0.000 2.110 272 E HA -0.230 4.120 4.350 0.000 0.000 0.193 272 E C 1.924 178.577 176.600 0.089 0.000 0.988 272 E CA 1.315 57.765 56.400 0.083 0.000 0.804 272 E CB 0.154 29.917 29.700 0.104 0.000 0.745 272 E HN 0.383 nan 8.360 nan 0.000 0.458 273 K N 0.082 120.507 120.400 0.043 0.000 2.001 273 K HA -0.058 4.262 4.320 0.000 0.000 0.208 273 K C 1.936 178.544 176.600 0.013 0.000 1.048 273 K CA 1.625 57.931 56.287 0.033 0.000 0.932 273 K CB -1.029 31.474 32.500 0.005 0.000 0.715 273 K HN 0.204 nan 8.250 nan 0.000 0.437 274 G N 1.108 109.895 108.800 -0.021 0.000 2.513 274 G HA2 -0.277 3.684 3.960 0.000 0.000 0.219 274 G HA3 -0.277 3.684 3.960 0.000 0.000 0.219 274 G C 1.643 176.527 174.900 -0.027 0.000 1.160 274 G CA 1.490 46.564 45.100 -0.044 0.000 0.767 274 G HN 0.368 nan 8.290 nan 0.000 0.571 275 I N 0.370 120.940 120.570 -0.000 0.000 2.286 275 I HA -0.089 4.081 4.170 0.000 0.000 0.245 275 I C 2.398 178.501 176.117 -0.023 0.000 1.104 275 I CA 0.961 62.260 61.300 -0.002 0.000 1.397 275 I CB -0.286 37.754 38.000 0.065 0.000 1.072 275 I HN 0.025 nan 8.210 nan 0.000 0.417 276 D N 1.300 121.733 120.400 0.055 0.000 2.126 276 D HA -0.217 4.423 4.640 0.000 0.000 0.190 276 D C 1.724 177.976 176.300 -0.079 0.000 1.001 276 D CA 1.582 55.622 54.000 0.067 0.000 0.841 276 D CB -0.385 40.522 40.800 0.179 0.000 0.949 276 D HN 0.257 nan 8.370 nan 0.000 0.446 277 D N 0.394 120.770 120.400 -0.040 0.000 2.160 277 D HA -0.180 4.460 4.640 0.000 0.000 0.189 277 D C 2.200 178.419 176.300 -0.135 0.000 1.003 277 D CA 0.490 54.452 54.000 -0.064 0.000 0.846 277 D CB -0.420 40.353 40.800 -0.045 0.000 0.949 277 D HN 0.176 nan 8.370 nan 0.000 0.446 278 I N 0.935 121.415 120.570 -0.150 0.000 2.113 278 I HA -0.263 3.908 4.170 0.000 0.000 0.242 278 I C 2.311 178.242 176.117 -0.311 0.000 1.064 278 I CA 1.205 62.392 61.300 -0.189 0.000 1.320 278 I CB -0.691 37.210 38.000 -0.164 0.000 1.028 278 I HN 0.089 nan 8.210 nan 0.000 0.406 279 M N -0.343 118.963 119.600 -0.490 0.000 2.202 279 M HA -0.141 4.339 4.480 0.000 0.000 0.262 279 M C 2.355 178.200 176.300 -0.758 0.000 1.063 279 M CA 1.160 55.907 55.300 -0.923 0.000 1.097 279 M CB -1.450 30.034 32.600 -1.860 0.000 1.382 279 M HN 0.070 nan 8.290 nan 0.000 0.413 280 V N -0.244 119.418 119.914 -0.420 0.000 2.221 280 V HA -0.229 3.891 4.120 0.000 0.000 0.242 280 V C 2.452 178.448 176.094 -0.165 0.000 1.041 280 V CA 1.990 64.230 62.300 -0.100 0.000 0.995 280 V CB -1.084 30.739 31.823 -0.000 0.000 0.635 280 V HN 0.399 nan 8.190 nan 0.000 0.448 281 S N 0.293 115.888 115.700 -0.174 0.000 2.368 281 S HA -0.222 4.248 4.470 0.000 0.000 0.226 281 S C 1.962 176.400 174.600 -0.270 0.000 1.044 281 S CA 1.913 60.006 58.200 -0.179 0.000 1.062 281 S CB -0.604 62.507 63.200 -0.149 0.000 0.931 281 S HN 0.460 nan 8.310 nan 0.000 0.440 282 L N 1.085 122.110 121.223 -0.331 0.000 2.261 282 L HA -0.105 4.235 4.340 0.000 0.000 0.216 282 L C 2.198 178.565 176.870 -0.839 0.000 1.114 282 L CA 1.840 56.404 54.840 -0.460 0.000 0.777 282 L CB -1.162 40.685 42.059 -0.353 0.000 0.910 282 L HN 0.354 nan 8.230 nan 0.000 0.440 283 A N -0.612 121.768 122.820 -0.732 0.000 1.935 283 A HA 0.110 4.430 4.320 0.000 0.000 0.214 283 A C 2.417 179.660 177.584 -0.570 0.000 1.178 283 A CA 1.003 52.468 52.037 -0.954 0.000 0.640 283 A CB -0.465 18.422 19.000 -0.189 0.000 0.825 283 A HN 0.481 nan 8.150 nan 0.000 0.447 284 A N 0.430 123.053 122.820 -0.328 0.000 1.969 284 A HA -0.107 4.214 4.320 0.000 0.000 0.218 284 A C 1.946 179.403 177.584 -0.212 0.000 1.169 284 A CA 1.626 53.544 52.037 -0.198 0.000 0.635 284 A CB -0.412 18.510 19.000 -0.129 0.000 0.810 284 A HN 0.517 nan 8.150 nan 0.000 0.445 285 K N -0.624 119.605 120.400 -0.286 0.000 2.360 285 K HA -0.152 4.168 4.320 0.000 0.000 0.201 285 K C 0.843 177.323 176.600 -0.201 0.000 1.046 285 K CA 1.353 57.503 56.287 -0.229 0.000 0.940 285 K CB -0.057 32.287 32.500 -0.260 0.000 0.748 285 K HN 0.440 nan 8.250 nan 0.000 0.465 286 D N -0.780 119.466 120.400 -0.258 0.000 2.395 286 D HA 0.087 4.727 4.640 0.000 0.000 0.213 286 D C 0.243 176.525 176.300 -0.031 0.000 1.110 286 D CA 0.289 54.236 54.000 -0.088 0.000 0.835 286 D CB 0.489 41.319 40.800 0.049 0.000 0.965 286 D HN 0.207 nan 8.370 nan 0.000 0.505 287 G N 1.138 109.892 108.800 -0.077 0.000 2.272 287 G HA2 -0.238 3.722 3.960 0.000 0.000 0.280 287 G HA3 -0.238 3.722 3.960 0.000 0.000 0.280 287 G C 0.076 174.963 174.900 -0.022 0.000 1.067 287 G CA 0.461 45.536 45.100 -0.042 0.000 0.902 287 G HN 0.392 nan 8.290 nan 0.000 0.500 288 I N -0.670 119.877 120.570 -0.037 0.000 2.785 288 I HA 0.380 4.551 4.170 0.000 0.000 0.302 288 I C -0.584 175.551 176.117 0.030 0.000 1.069 288 I CA -1.080 60.224 61.300 0.007 0.000 1.045 288 I CB 2.155 40.188 38.000 0.056 0.000 1.236 288 I HN 0.134 nan 8.210 nan 0.000 0.429 289 D N 3.954 124.391 120.400 0.060 0.000 2.359 289 D HA 0.059 4.699 4.640 0.000 0.000 0.230 289 D C 0.795 177.186 176.300 0.153 0.000 1.118 289 D CA -0.371 53.677 54.000 0.079 0.000 0.844 289 D CB 0.965 41.783 40.800 0.032 0.000 1.059 289 D HN 0.561 nan 8.370 nan 0.000 0.493 290 W N 4.962 126.268 121.300 0.009 0.000 2.301 290 W HA -0.318 4.342 4.660 0.000 0.000 0.325 290 W C 1.220 177.741 176.519 0.004 0.000 1.250 290 W CA 1.049 58.416 57.345 0.036 0.000 1.261 290 W CB -0.173 29.270 29.460 -0.029 0.000 1.157 290 W HN 0.506 nan 8.180 nan 0.000 0.473 291 I N 0.743 121.180 120.570 -0.222 0.000 2.121 291 I HA -0.382 3.788 4.170 0.000 0.000 0.243 291 I C 2.184 178.090 176.117 -0.353 0.000 1.047 291 I CA 2.201 63.309 61.300 -0.320 0.000 1.308 291 I CB -0.898 37.027 38.000 -0.126 0.000 1.015 291 I HN -0.030 nan 8.210 nan 0.000 0.410 292 E N -0.712 119.365 120.200 -0.206 0.000 2.385 292 E HA -0.130 4.221 4.350 0.000 0.000 0.194 292 E C 1.766 178.260 176.600 -0.177 0.000 1.013 292 E CA 0.324 56.621 56.400 -0.172 0.000 0.866 292 E CB -0.148 29.503 29.700 -0.082 0.000 0.832 292 E HN 0.482 nan 8.360 nan 0.000 0.500 293 Y N 1.222 121.318 120.300 -0.340 0.000 2.200 293 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 293 Y C 1.984 177.556 175.900 -0.547 0.000 1.137 293 Y CA 1.768 59.679 58.100 -0.314 0.000 1.163 293 Y CB -0.071 38.308 38.460 -0.136 0.000 0.988 293 Y HN -0.076 nan 8.280 nan 0.000 0.518 294 K N 0.215 119.983 120.400 -1.054 0.000 2.147 294 K HA -0.205 4.115 4.320 0.000 0.000 0.205 294 K C 2.446 178.633 176.600 -0.689 0.000 1.049 294 K CA 1.177 56.710 56.287 -1.257 0.000 0.936 294 K CB -0.210 31.294 32.500 -1.662 0.000 0.722 294 K HN 0.175 nan 8.250 nan 0.000 0.446 295 R N 0.215 120.421 120.500 -0.491 0.000 2.092 295 R HA -0.087 4.253 4.340 0.000 0.000 0.231 295 R C 1.512 177.666 176.300 -0.243 0.000 1.119 295 R CA 1.971 57.895 56.100 -0.292 0.000 0.970 295 R CB -0.290 29.883 30.300 -0.211 0.000 0.864 295 R HN 0.321 nan 8.270 nan 0.000 0.440 296 T N 1.198 115.582 114.554 -0.284 0.000 2.812 296 T HA -0.037 4.314 4.350 0.000 0.000 0.264 296 T C 2.053 176.599 174.700 -0.256 0.000 1.042 296 T CA 0.760 62.724 62.100 -0.226 0.000 1.140 296 T CB -0.208 68.543 68.868 -0.195 0.000 0.870 296 T HN 0.131 nan 8.240 nan 0.000 0.445 297 L N 0.678 121.660 121.223 -0.403 0.000 1.989 297 L HA -0.153 4.188 4.340 0.000 0.000 0.211 297 L C 2.860 179.652 176.870 -0.131 0.000 1.071 297 L CA 1.573 56.226 54.840 -0.312 0.000 0.749 297 L CB -0.515 41.309 42.059 -0.392 0.000 0.890 297 L HN 0.223 nan 8.230 nan 0.000 0.431 298 K N 0.173 120.505 120.400 -0.114 0.000 2.044 298 K HA -0.280 4.040 4.320 0.000 0.000 0.210 298 K C 2.132 178.718 176.600 -0.024 0.000 1.049 298 K CA 1.724 58.003 56.287 -0.013 0.000 0.927 298 K CB -0.215 32.264 32.500 -0.035 0.000 0.713 298 K HN 0.153 nan 8.250 nan 0.000 0.443 299 K N 0.296 120.658 120.400 -0.063 0.000 2.442 299 K HA -0.072 4.248 4.320 0.000 0.000 0.198 299 K C 1.179 177.758 176.600 -0.034 0.000 1.044 299 K CA 0.904 57.164 56.287 -0.045 0.000 0.948 299 K CB 0.127 32.593 32.500 -0.057 0.000 0.762 299 K HN 0.133 nan 8.250 nan 0.000 0.472 300 A N 0.478 123.269 122.820 -0.048 0.000 2.460 300 A HA 0.131 4.452 4.320 0.000 0.000 0.258 300 A C -0.349 177.233 177.584 -0.004 0.000 1.300 300 A CA -0.057 51.956 52.037 -0.040 0.000 0.913 300 A CB -0.061 18.887 19.000 -0.086 0.000 1.031 300 A HN 0.472 nan 8.150 nan 0.000 0.512 301 E N -1.062 119.158 120.200 0.033 0.000 2.971 301 E HA -0.284 4.066 4.350 0.000 0.000 0.278 301 E C 0.473 177.156 176.600 0.139 0.000 1.009 301 E CA 1.133 57.600 56.400 0.111 0.000 0.862 301 E CB -1.493 28.322 29.700 0.192 0.000 1.436 301 E HN 0.877 nan 8.360 nan 0.000 0.434 302 Q N -0.828 118.973 119.800 0.002 0.000 2.281 302 Q HA 0.094 4.435 4.340 0.000 0.000 0.215 302 Q C 0.214 176.230 176.000 0.027 0.000 0.867 302 Q CA 0.041 55.791 55.803 -0.089 0.000 0.940 302 Q CB 0.838 29.421 28.738 -0.258 0.000 1.111 302 Q HN 0.332 nan 8.270 nan 0.000 0.513 303 W N 2.199 123.420 121.300 -0.131 0.000 2.543 303 W HA 0.380 5.040 4.660 0.000 0.000 0.318 303 W C -1.775 174.694 176.519 -0.084 0.000 1.002 303 W CA -0.455 56.831 57.345 -0.098 0.000 1.302 303 W CB 0.914 30.332 29.460 -0.070 0.000 1.299 303 W HN -0.053 nan 8.180 nan 0.000 0.424 304 N N 4.672 123.214 118.700 -0.264 0.000 2.372 304 N HA 0.469 5.210 4.740 0.000 0.000 0.285 304 N C -1.145 174.299 175.510 -0.110 0.000 1.008 304 N CA -0.418 52.557 53.050 -0.126 0.000 0.880 304 N CB 2.970 41.364 38.487 -0.156 0.000 1.239 304 N HN 0.005 nan 8.380 nan 0.000 0.484 305 V N 1.143 121.070 119.914 0.022 0.000 2.735 305 V HA 0.426 4.546 4.120 0.000 0.000 0.310 305 V C -0.044 176.096 176.094 0.077 0.000 1.061 305 V CA -0.631 61.696 62.300 0.045 0.000 0.913 305 V CB 2.266 34.148 31.823 0.098 0.000 1.005 305 V HN 0.740 nan 8.190 nan 0.000 0.428 306 E N 2.575 122.816 120.200 0.068 0.000 3.079 306 E HA 0.398 4.748 4.350 0.000 0.000 0.329 306 E C -1.116 175.511 176.600 0.044 0.000 1.166 306 E CA -0.217 56.234 56.400 0.084 0.000 0.876 306 E CB 1.430 31.194 29.700 0.105 0.000 1.479 306 E HN 0.671 nan 8.360 nan 0.000 0.384 307 V N 0.089 119.988 119.914 -0.026 0.000 2.834 307 V HA 0.835 4.956 4.120 0.000 0.000 0.313 307 V C -0.569 175.439 176.094 -0.144 0.000 1.060 307 V CA -0.352 61.804 62.300 -0.240 0.000 0.989 307 V CB 0.707 32.431 31.823 -0.164 0.000 1.041 307 V HN 0.424 nan 8.190 nan 0.000 0.459 308 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 308 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 308 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 308 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 308 Y HN 0.000 nan 8.280 nan 0.000 0.758