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 3gfe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQERPTFYR QELNKTIWEV PERYQNLSPV GSGAYGSVCA AFDTKTGLRV DATA SEQUENCE AVKKLSRPFQ SIIHAKRTYR ELRLLKHMKH ENVIGLLDVF TPARSLEEFN DATA SEQUENCE DVYLVTHLMG ADLNNIVKCQ KLTDDHVQFL IYQILRGLKY IHSADIIHRD DATA SEQUENCE LKPSNLAVNE DCELKILDFG LARHTDDEMT GYVATRWYRA PEIMLNWMHY DATA SEQUENCE NQTVDIWSVG CIMAELLTGR TLFPGTDHID QLKLILRLVG TPGAELLKKI DATA SEQUENCE SSESARNYIQ SLTQMPKMNF ANVFIGANPL AVDLLEKMLV LDSDKRITAA DATA SEQUENCE QALAHAYFAQ YHDPDDEPVA DPYDQSFESR DLLIDEWKSL TYDEVISFVP DATA SEQUENCE PP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 S N 0.738 116.438 115.700 0.001 0.000 2.685 2 S HA 0.792 5.251 4.470 -0.018 0.000 0.282 2 S C -1.847 172.756 174.600 0.005 0.000 1.159 2 S CA -0.374 57.828 58.200 0.005 0.000 0.833 2 S CB 2.232 65.436 63.200 0.007 0.000 1.151 2 S HN 0.321 nan 8.310 nan 0.000 0.485 3 Q N 1.060 120.866 119.800 0.011 0.000 2.377 3 Q HA 0.656 4.985 4.340 -0.018 0.000 0.279 3 Q C -1.693 174.323 176.000 0.026 0.000 1.049 3 Q CA -0.923 54.889 55.803 0.015 0.000 0.825 3 Q CB 1.649 30.397 28.738 0.017 0.000 1.401 3 Q HN 0.408 nan 8.270 nan 0.000 0.404 4 E N 1.448 121.664 120.200 0.027 0.000 2.216 4 E HA 0.274 4.613 4.350 -0.018 0.000 0.279 4 E C -1.175 175.457 176.600 0.054 0.000 0.997 4 E CA -0.587 55.833 56.400 0.034 0.000 0.817 4 E CB 1.304 31.015 29.700 0.018 0.000 1.096 4 E HN 0.521 nan 8.360 nan 0.000 0.393 5 R N 4.979 125.525 120.500 0.077 0.000 2.298 5 R HA 0.286 4.615 4.340 -0.018 0.000 0.310 5 R C -1.856 174.506 176.300 0.103 0.000 1.068 5 R CA -1.447 54.732 56.100 0.131 0.000 0.957 5 R CB 0.367 30.766 30.300 0.164 0.000 1.003 5 R HN 0.502 nan 8.270 nan 0.000 0.454 6 P HA 0.099 nan 4.420 nan 0.000 0.274 6 P C -0.832 176.470 177.300 0.003 0.000 1.256 6 P CA -0.351 62.709 63.100 -0.066 0.000 0.795 6 P CB 0.683 32.218 31.700 -0.275 0.000 1.038 7 T N 1.370 115.898 114.554 -0.043 0.000 2.832 7 T HA 0.351 4.690 4.350 -0.018 0.000 0.296 7 T C -0.091 174.600 174.700 -0.015 0.000 0.968 7 T CA 0.327 62.464 62.100 0.061 0.000 1.107 7 T CB -0.296 68.596 68.868 0.041 0.000 0.916 7 T HN 0.120 nan 8.240 nan 0.000 0.517 8 F N 2.603 122.581 119.950 0.046 0.000 2.470 8 F HA 0.582 5.098 4.527 -0.018 0.000 0.329 8 F C -0.022 175.871 175.800 0.154 0.000 1.072 8 F CA -1.069 56.961 58.000 0.049 0.000 0.989 8 F CB 1.185 40.188 39.000 0.004 0.000 1.193 8 F HN 0.576 nan 8.300 nan 0.000 0.481 9 Y N -0.469 119.930 120.300 0.166 0.000 2.545 9 Y HA 0.800 5.339 4.550 -0.018 0.000 0.348 9 Y C -1.072 174.924 175.900 0.161 0.000 1.002 9 Y CA -1.853 56.326 58.100 0.132 0.000 1.039 9 Y CB 1.185 39.689 38.460 0.073 0.000 1.271 9 Y HN 0.516 nan 8.280 nan 0.000 0.467 10 R N 2.231 122.824 120.500 0.154 0.000 2.540 10 R HA 0.564 4.893 4.340 -0.018 0.000 0.287 10 R C -1.243 175.133 176.300 0.126 0.000 0.980 10 R CA -1.019 55.138 56.100 0.094 0.000 0.966 10 R CB 1.741 32.116 30.300 0.125 0.000 1.106 10 R HN 0.873 nan 8.270 nan 0.000 0.480 11 Q N 1.333 121.208 119.800 0.124 0.000 2.443 11 Q HA 0.090 4.419 4.340 -0.018 0.000 0.258 11 Q C -1.782 174.328 176.000 0.183 0.000 0.967 11 Q CA -0.414 55.477 55.803 0.146 0.000 0.951 11 Q CB 2.184 30.995 28.738 0.123 0.000 1.459 11 Q HN 0.651 nan 8.270 nan 0.000 0.415 12 E N 3.881 124.172 120.200 0.152 0.000 2.174 12 E HA 0.395 4.734 4.350 -0.018 0.000 0.282 12 E C -1.276 175.396 176.600 0.119 0.000 0.992 12 E CA -0.591 55.908 56.400 0.164 0.000 0.803 12 E CB 0.779 30.551 29.700 0.120 0.000 1.090 12 E HN 0.362 nan 8.360 nan 0.000 0.396 13 L N 4.865 126.177 121.223 0.149 0.000 2.372 13 L HA 0.275 4.604 4.340 -0.018 0.000 0.274 13 L C -0.703 176.235 176.870 0.112 0.000 0.988 13 L CA -0.873 53.999 54.840 0.054 0.000 0.833 13 L CB 0.991 42.976 42.059 -0.124 0.000 1.236 13 L HN 0.622 nan 8.230 nan 0.000 0.410 14 N N 3.782 122.525 118.700 0.072 0.000 2.688 14 N HA -0.234 4.495 4.740 -0.018 0.000 0.258 14 N C 0.265 175.829 175.510 0.091 0.000 1.016 14 N CA 0.556 53.650 53.050 0.073 0.000 0.747 14 N CB -0.796 37.729 38.487 0.064 0.000 0.895 14 N HN 0.671 nan 8.380 nan 0.000 0.543 15 K N -3.705 116.746 120.400 0.086 0.000 3.274 15 K HA -0.222 4.087 4.320 -0.018 0.000 0.300 15 K C 0.243 176.896 176.600 0.089 0.000 1.230 15 K CA 1.791 58.124 56.287 0.077 0.000 0.884 15 K CB -2.180 30.352 32.500 0.053 0.000 1.242 15 K HN 0.888 nan 8.250 nan 0.000 0.467 16 T N -1.966 112.676 114.554 0.147 0.000 2.861 16 T HA 0.655 4.994 4.350 -0.018 0.000 0.287 16 T C 0.191 175.035 174.700 0.241 0.000 1.003 16 T CA -0.988 61.201 62.100 0.147 0.000 0.977 16 T CB 1.940 70.894 68.868 0.143 0.000 0.996 16 T HN 0.104 nan 8.240 nan 0.000 0.448 17 I N 3.378 124.029 120.570 0.136 0.000 2.352 17 I HA 0.270 4.429 4.170 -0.018 0.000 0.290 17 I C -0.774 175.458 176.117 0.192 0.000 1.036 17 I CA -0.483 60.926 61.300 0.182 0.000 1.336 17 I CB 0.670 38.733 38.000 0.106 0.000 1.407 17 I HN 0.707 nan 8.210 nan 0.000 0.497 18 W N 5.662 127.028 121.300 0.109 0.000 2.376 18 W HA 0.379 5.028 4.660 -0.018 0.000 0.312 18 W C 0.291 176.850 176.519 0.066 0.000 1.060 18 W CA -0.527 56.923 57.345 0.175 0.000 1.221 18 W CB 0.875 30.413 29.460 0.132 0.000 1.281 18 W HN 0.390 nan 8.180 nan 0.000 0.456 19 E N 3.432 123.786 120.200 0.257 0.000 2.141 19 E HA 0.473 4.812 4.350 -0.018 0.000 0.259 19 E C -1.129 175.514 176.600 0.071 0.000 0.883 19 E CA -0.525 55.947 56.400 0.121 0.000 0.744 19 E CB 0.971 30.761 29.700 0.151 0.000 1.150 19 E HN 0.357 nan 8.360 nan 0.000 0.420 20 V N 1.463 121.333 119.914 -0.073 0.000 2.962 20 V HA 0.715 4.824 4.120 -0.018 0.000 0.313 20 V C -2.782 173.022 176.094 -0.483 0.000 1.099 20 V CA -2.850 59.282 62.300 -0.281 0.000 0.971 20 V CB 1.603 33.327 31.823 -0.165 0.000 1.028 20 V HN 0.492 nan 8.190 nan 0.000 0.430 21 P HA 0.164 nan 4.420 nan 0.000 0.268 21 P C 0.602 177.780 177.300 -0.205 0.000 1.208 21 P CA 0.226 62.844 63.100 -0.803 0.000 0.777 21 P CB 0.430 31.609 31.700 -0.868 0.000 0.875 22 E N 1.958 122.087 120.200 -0.119 0.000 2.160 22 E HA -0.261 4.078 4.350 -0.018 0.000 0.195 22 E C 1.886 178.424 176.600 -0.103 0.000 0.991 22 E CA 0.943 57.337 56.400 -0.011 0.000 0.810 22 E CB -0.213 29.431 29.700 -0.094 0.000 0.742 22 E HN 0.499 nan 8.360 nan 0.000 0.466 23 R N 0.599 120.923 120.500 -0.293 0.000 2.170 23 R HA -0.153 4.176 4.340 -0.018 0.000 0.242 23 R C 0.159 176.208 176.300 -0.420 0.000 1.145 23 R CA 1.015 56.858 56.100 -0.428 0.000 0.984 23 R CB -0.605 29.307 30.300 -0.646 0.000 0.869 23 R HN 0.099 nan 8.270 nan 0.000 0.455 24 Y N 2.087 122.366 120.300 -0.034 0.000 2.383 24 Y HA 0.313 4.852 4.550 -0.018 0.000 0.344 24 Y C 0.334 176.325 175.900 0.152 0.000 0.986 24 Y CA -0.592 57.524 58.100 0.027 0.000 1.175 24 Y CB 0.866 39.327 38.460 0.001 0.000 1.152 24 Y HN 0.013 nan 8.280 nan 0.000 0.511 25 Q N 1.514 121.485 119.800 0.285 0.000 2.458 25 Q HA 0.355 4.684 4.340 -0.018 0.000 0.282 25 Q C -0.266 175.871 176.000 0.229 0.000 1.106 25 Q CA -0.989 54.965 55.803 0.251 0.000 0.814 25 Q CB 1.782 30.634 28.738 0.191 0.000 1.425 25 Q HN 0.697 nan 8.270 nan 0.000 0.437 26 N N 0.033 118.830 118.700 0.162 0.000 2.738 26 N HA -0.187 4.542 4.740 -0.018 0.000 0.249 26 N C -0.944 174.610 175.510 0.072 0.000 1.047 26 N CA 0.363 53.473 53.050 0.101 0.000 0.707 26 N CB -1.531 37.006 38.487 0.084 0.000 0.937 26 N HN 0.380 nan 8.380 nan 0.000 0.545 27 L N 0.157 121.413 121.223 0.055 0.000 2.499 27 L HA 0.206 4.536 4.340 -0.018 0.000 0.273 27 L C 0.895 177.700 176.870 -0.109 0.000 1.195 27 L CA 0.915 55.719 54.840 -0.059 0.000 0.882 27 L CB 0.903 42.878 42.059 -0.140 0.000 1.133 27 L HN 0.258 nan 8.230 nan 0.000 0.483 28 S N 4.807 120.423 115.700 -0.139 0.000 2.677 28 S HA 0.604 5.064 4.470 -0.018 0.000 0.283 28 S C -2.685 171.823 174.600 -0.154 0.000 1.159 28 S CA -1.379 56.749 58.200 -0.120 0.000 1.001 28 S CB 1.364 64.532 63.200 -0.054 0.000 1.032 28 S HN 0.239 nan 8.310 nan 0.000 0.487 29 P HA 0.072 nan 4.420 nan 0.000 0.265 29 P C 0.669 177.932 177.300 -0.060 0.000 1.193 29 P CA -0.186 62.839 63.100 -0.126 0.000 0.765 29 P CB 0.729 32.380 31.700 -0.081 0.000 0.823 30 V N 0.902 120.795 119.914 -0.036 0.000 3.473 30 V HA 0.618 4.727 4.120 -0.018 0.000 0.253 30 V C 0.515 176.609 176.094 -0.000 0.000 1.340 30 V CA 0.897 63.189 62.300 -0.014 0.000 1.103 30 V CB 0.073 31.890 31.823 -0.010 0.000 0.881 30 V HN 0.612 nan 8.190 nan 0.000 0.451 31 G N -0.843 107.967 108.800 0.017 0.000 2.601 31 G HA2 0.592 4.541 3.960 -0.018 0.000 0.291 31 G HA3 0.592 4.541 3.960 -0.018 0.000 0.291 31 G C -1.507 173.426 174.900 0.055 0.000 1.456 31 G CA 0.271 45.385 45.100 0.024 0.000 0.804 31 G HN 0.580 nan 8.290 nan 0.000 0.499 32 S N -1.695 114.031 115.700 0.044 0.000 2.656 32 S HA 0.976 5.436 4.470 -0.018 0.000 0.273 32 S C 0.104 174.727 174.600 0.039 0.000 1.168 32 S CA 0.924 59.158 58.200 0.057 0.000 0.817 32 S CB 1.416 64.653 63.200 0.063 0.000 1.146 32 S HN 2.674 nan 8.310 nan 0.000 0.475 33 G N 0.689 109.512 108.800 0.039 0.000 2.334 33 G HA2 0.468 4.417 3.960 -0.018 0.000 0.249 33 G HA3 0.468 4.417 3.960 -0.018 0.000 0.249 33 G C 0.458 175.379 174.900 0.035 0.000 1.327 33 G CA 0.163 45.286 45.100 0.039 0.000 0.979 33 G HN 1.445 nan 8.290 nan 0.000 0.471 34 A N -1.338 121.515 122.820 0.056 0.000 2.021 34 A HA 0.364 4.673 4.320 -0.018 0.000 0.216 34 A C 1.692 179.259 177.584 -0.029 0.000 1.163 34 A CA 1.496 53.540 52.037 0.011 0.000 0.676 34 A CB -0.335 18.667 19.000 0.004 0.000 0.818 34 A HN 0.729 nan 8.150 nan 0.000 0.453 35 Y N 0.561 120.796 120.300 -0.108 0.000 2.619 35 Y HA 0.275 4.814 4.550 -0.019 0.000 0.308 35 Y C 1.450 177.275 175.900 -0.125 0.000 1.192 35 Y CA 0.543 58.565 58.100 -0.129 0.000 1.319 35 Y CB -0.378 38.013 38.460 -0.114 0.000 1.030 35 Y HN 0.507 nan 8.280 nan 0.000 0.517 36 G N 0.068 108.862 108.800 -0.009 0.000 2.705 36 G HA2 -0.167 3.782 3.960 -0.018 0.000 0.686 36 G HA3 -0.167 3.782 3.960 -0.018 0.000 0.686 36 G C -0.451 174.455 174.900 0.010 0.000 1.285 36 G CA -0.525 44.538 45.100 -0.062 0.000 0.800 36 G HN 0.375 nan 8.290 nan 0.000 0.611 37 S N -0.830 114.880 115.700 0.017 0.000 2.537 37 S HA 0.737 5.197 4.470 -0.018 0.000 0.275 37 S C 0.105 174.887 174.600 0.302 0.000 1.272 37 S CA -0.433 57.865 58.200 0.162 0.000 1.050 37 S CB 2.211 65.560 63.200 0.248 0.000 0.961 37 S HN 1.564 nan 8.310 nan 0.000 0.496 38 V N 1.865 121.935 119.914 0.259 0.000 2.555 38 V HA 0.472 4.581 4.120 -0.018 0.000 0.302 38 V C -0.180 175.972 176.094 0.096 0.000 1.038 38 V CA -0.720 61.718 62.300 0.229 0.000 0.887 38 V CB 1.273 33.157 31.823 0.101 0.000 0.991 38 V HN 1.145 nan 8.190 nan 0.000 0.434 39 C N 3.208 122.492 119.300 -0.026 0.000 2.493 39 C HA 0.873 5.322 4.460 -0.018 0.000 0.326 39 C C 0.702 175.628 174.990 -0.106 0.000 1.200 39 C CA -0.758 58.110 59.018 -0.249 0.000 1.739 39 C CB 1.406 28.706 27.740 -0.733 0.000 2.300 39 C HN 1.019 nan 8.230 nan 0.000 0.500 40 A N 1.791 124.562 122.820 -0.082 0.000 2.327 40 A HA 0.869 5.178 4.320 -0.018 0.000 0.283 40 A C -0.078 177.504 177.584 -0.003 0.000 1.127 40 A CA 0.069 52.097 52.037 -0.015 0.000 0.810 40 A CB 0.465 19.468 19.000 0.006 0.000 1.066 40 A HN 1.523 nan 8.150 nan 0.000 0.492 41 A N 0.803 123.661 122.820 0.064 0.000 2.593 41 A HA 0.710 5.019 4.320 -0.018 0.000 0.290 41 A C -1.412 176.312 177.584 0.232 0.000 1.126 41 A CA -0.463 51.654 52.037 0.133 0.000 0.695 41 A CB 0.861 19.938 19.000 0.129 0.000 1.290 41 A HN 1.483 nan 8.150 nan 0.000 0.414 42 F N 1.336 121.355 119.950 0.114 0.000 2.411 42 F HA 0.536 5.052 4.527 -0.018 0.000 0.352 42 F C -0.359 175.524 175.800 0.138 0.000 1.123 42 F CA -0.714 57.349 58.000 0.105 0.000 1.044 42 F CB 1.262 40.298 39.000 0.059 0.000 1.135 42 F HN 0.537 nan 8.300 nan 0.000 0.461 43 D N 4.032 124.139 120.400 -0.489 0.000 2.365 43 D HA 0.099 4.728 4.640 -0.018 0.000 0.237 43 D C 1.215 176.996 176.300 -0.864 0.000 1.190 43 D CA 0.111 53.830 54.000 -0.468 0.000 0.867 43 D CB 1.259 41.950 40.800 -0.183 0.000 1.050 43 D HN 0.681 nan 8.370 nan 0.000 0.491 44 T N 1.263 115.476 114.554 -0.568 0.000 2.995 44 T HA -0.084 4.256 4.350 -0.018 0.000 0.269 44 T C 1.539 176.096 174.700 -0.239 0.000 1.091 44 T CA 0.610 62.517 62.100 -0.322 0.000 1.128 44 T CB 0.061 68.897 68.868 -0.055 0.000 0.891 44 T HN 0.213 nan 8.240 nan 0.000 0.492 45 K N 1.268 121.501 120.400 -0.279 0.000 2.103 45 K HA -0.015 4.294 4.320 -0.018 0.000 0.204 45 K C 2.514 179.025 176.600 -0.149 0.000 1.052 45 K CA 1.809 57.980 56.287 -0.193 0.000 0.945 45 K CB -0.303 32.070 32.500 -0.212 0.000 0.722 45 K HN 0.703 nan 8.250 nan 0.000 0.443 46 T N -4.131 110.312 114.554 -0.185 0.000 2.985 46 T HA 0.205 4.544 4.350 -0.018 0.000 0.254 46 T C 1.235 175.869 174.700 -0.110 0.000 1.021 46 T CA 0.567 62.598 62.100 -0.115 0.000 0.957 46 T CB 0.680 69.498 68.868 -0.083 0.000 1.047 46 T HN 0.261 nan 8.240 nan 0.000 0.511 47 G N 1.649 110.307 108.800 -0.237 0.000 2.160 47 G HA2 -0.203 3.746 3.960 -0.018 0.000 0.251 47 G HA3 -0.203 3.746 3.960 -0.018 0.000 0.251 47 G C -0.149 174.703 174.900 -0.079 0.000 1.008 47 G CA 0.267 45.277 45.100 -0.150 0.000 0.724 47 G HN 0.642 nan 8.290 nan 0.000 0.514 48 L N 0.560 121.663 121.223 -0.200 0.000 2.307 48 L HA 0.519 4.848 4.340 -0.018 0.000 0.282 48 L C 1.088 177.961 176.870 0.004 0.000 1.051 48 L CA -1.127 53.705 54.840 -0.013 0.000 0.804 48 L CB 1.004 43.072 42.059 0.015 0.000 1.197 48 L HN 0.023 nan 8.230 nan 0.000 0.431 49 R N 2.657 123.264 120.500 0.179 0.000 2.401 49 R HA 0.325 4.654 4.340 -0.018 0.000 0.299 49 R C -0.542 175.842 176.300 0.139 0.000 1.064 49 R CA -0.173 56.051 56.100 0.207 0.000 1.000 49 R CB 1.004 31.426 30.300 0.204 0.000 0.973 49 R HN 0.499 nan 8.270 nan 0.000 0.438 50 V N -1.001 118.983 119.914 0.116 0.000 2.914 50 V HA 0.856 4.965 4.120 -0.018 0.000 0.314 50 V C -0.332 175.796 176.094 0.058 0.000 1.084 50 V CA -1.266 61.079 62.300 0.075 0.000 0.963 50 V CB 2.074 33.934 31.823 0.061 0.000 1.025 50 V HN 0.765 nan 8.190 nan 0.000 0.432 51 A N 2.628 125.472 122.820 0.041 0.000 2.292 51 A HA 0.840 5.149 4.320 -0.018 0.000 0.319 51 A C -0.512 177.085 177.584 0.023 0.000 1.206 51 A CA -0.627 51.429 52.037 0.033 0.000 0.835 51 A CB 1.250 20.273 19.000 0.039 0.000 1.164 51 A HN 1.417 nan 8.150 nan 0.000 0.505 52 V N 3.151 123.101 119.914 0.059 0.000 2.378 52 V HA 0.383 4.492 4.120 -0.018 0.000 0.288 52 V C 0.106 176.366 176.094 0.276 0.000 1.016 52 V CA -0.692 61.692 62.300 0.139 0.000 0.840 52 V CB 1.375 33.335 31.823 0.229 0.000 0.994 52 V HN 0.898 nan 8.190 nan 0.000 0.431 53 K N 4.566 125.045 120.400 0.132 0.000 2.240 53 K HA 0.430 4.739 4.320 -0.018 0.000 0.271 53 K C -0.420 176.097 176.600 -0.137 0.000 1.018 53 K CA -0.651 55.677 56.287 0.069 0.000 0.874 53 K CB 1.129 33.614 32.500 -0.025 0.000 1.098 53 K HN 0.660 nan 8.250 nan 0.000 0.458 54 K N 6.150 126.351 120.400 -0.332 0.000 2.234 54 K HA 0.231 4.540 4.320 -0.018 0.000 0.277 54 K C -0.849 175.398 176.600 -0.589 0.000 1.038 54 K CA -0.516 55.262 56.287 -0.849 0.000 0.888 54 K CB 0.610 32.205 32.500 -1.508 0.000 1.091 54 K HN 0.577 nan 8.250 nan 0.000 0.467 55 L N 4.480 125.351 121.223 -0.587 0.000 2.259 55 L HA 0.213 4.542 4.340 -0.018 0.000 0.288 55 L C 0.030 176.600 176.870 -0.500 0.000 1.051 55 L CA -0.613 53.954 54.840 -0.456 0.000 0.824 55 L CB 1.232 43.049 42.059 -0.403 0.000 1.206 55 L HN 0.649 nan 8.230 nan 0.000 0.429 56 S N 3.792 119.244 115.700 -0.413 0.000 2.480 56 S HA 0.475 4.935 4.470 -0.018 0.000 0.286 56 S C 0.319 174.742 174.600 -0.295 0.000 1.180 56 S CA -0.990 56.993 58.200 -0.362 0.000 1.075 56 S CB 1.399 64.412 63.200 -0.312 0.000 0.996 56 S HN 0.720 nan 8.310 nan 0.000 0.487 57 R N 0.050 120.378 120.500 -0.287 0.000 3.092 57 R HA -0.097 4.232 4.340 -0.018 0.000 0.245 57 R C -2.448 173.657 176.300 -0.325 0.000 0.881 57 R CA 0.427 56.374 56.100 -0.254 0.000 0.614 57 R CB -2.620 27.572 30.300 -0.179 0.000 1.128 57 R HN 0.650 nan 8.270 nan 0.000 0.483 58 P HA 0.048 nan 4.420 nan 0.000 0.253 58 P C 0.004 176.854 177.300 -0.749 0.000 1.260 58 P CA 0.385 63.076 63.100 -0.681 0.000 0.800 58 P CB 0.067 31.200 31.700 -0.945 0.000 1.162 59 F N 0.087 119.971 119.950 -0.110 0.000 2.850 59 F HA 0.270 4.786 4.527 -0.019 0.000 0.329 59 F C 1.978 177.727 175.800 -0.086 0.000 1.182 59 F CA -0.584 57.373 58.000 -0.072 0.000 1.270 59 F CB -0.367 38.578 39.000 -0.091 0.000 0.979 59 F HN -0.101 nan 8.300 nan 0.000 0.506 60 Q N 0.163 119.929 119.800 -0.057 0.000 2.311 60 Q HA 0.062 4.391 4.340 -0.018 0.000 0.203 60 Q C 0.636 176.581 176.000 -0.092 0.000 0.954 60 Q CA 1.008 56.739 55.803 -0.120 0.000 0.885 60 Q CB 0.124 28.706 28.738 -0.259 0.000 0.963 60 Q HN 0.330 nan 8.270 nan 0.000 0.471 61 S N -1.593 114.077 115.700 -0.049 0.000 2.685 61 S HA 0.428 4.887 4.470 -0.018 0.000 0.282 61 S C 0.594 175.256 174.600 0.103 0.000 1.159 61 S CA -0.917 57.295 58.200 0.020 0.000 0.833 61 S CB 0.511 63.713 63.200 0.003 0.000 1.151 61 S HN 0.145 nan 8.310 nan 0.000 0.485 62 I N 0.368 121.003 120.570 0.108 0.000 2.202 62 I HA -0.072 4.087 4.170 -0.018 0.000 0.242 62 I C 2.293 178.437 176.117 0.045 0.000 1.091 62 I CA 1.156 62.543 61.300 0.145 0.000 1.368 62 I CB -0.331 37.767 38.000 0.163 0.000 1.058 62 I HN 0.631 nan 8.210 nan 0.000 0.410 63 I N 0.299 120.890 120.570 0.036 0.000 2.315 63 I HA -0.297 3.862 4.170 -0.018 0.000 0.248 63 I C 2.566 178.634 176.117 -0.082 0.000 1.117 63 I CA 1.857 63.134 61.300 -0.039 0.000 1.404 63 I CB -0.578 37.412 38.000 -0.017 0.000 1.071 63 I HN 0.213 nan 8.210 nan 0.000 0.419 64 H N -0.077 118.923 119.070 -0.117 0.000 2.357 64 H HA -0.054 4.491 4.556 -0.018 0.000 0.301 64 H C 2.181 177.414 175.328 -0.157 0.000 1.082 64 H CA 1.341 57.296 56.048 -0.155 0.000 1.342 64 H CB -0.048 29.624 29.762 -0.151 0.000 1.389 64 H HN 0.445 nan 8.280 nan 0.000 0.511 65 A N 1.328 124.194 122.820 0.076 0.000 1.877 65 A HA -0.198 4.111 4.320 -0.018 0.000 0.216 65 A C 2.336 179.897 177.584 -0.039 0.000 1.186 65 A CA 1.754 53.908 52.037 0.196 0.000 0.620 65 A CB -0.415 18.824 19.000 0.398 0.000 0.822 65 A HN 0.294 nan 8.150 nan 0.000 0.443 66 K N -0.607 119.522 120.400 -0.451 0.000 2.097 66 K HA -0.111 4.198 4.320 -0.018 0.000 0.205 66 K C 2.291 178.693 176.600 -0.329 0.000 1.050 66 K CA 1.228 57.003 56.287 -0.854 0.000 0.938 66 K CB -0.138 31.722 32.500 -1.066 0.000 0.718 66 K HN 0.435 nan 8.250 nan 0.000 0.442 67 R N -0.361 119.991 120.500 -0.247 0.000 2.092 67 R HA -0.062 4.267 4.340 -0.018 0.000 0.231 67 R C 2.267 178.465 176.300 -0.171 0.000 1.119 67 R CA 1.774 57.749 56.100 -0.208 0.000 0.970 67 R CB -0.315 29.806 30.300 -0.299 0.000 0.864 67 R HN 0.217 nan 8.270 nan 0.000 0.440 68 T N 0.338 114.800 114.554 -0.154 0.000 2.708 68 T HA -0.215 4.124 4.350 -0.018 0.000 0.266 68 T C 1.437 176.144 174.700 0.010 0.000 1.037 68 T CA 1.466 63.494 62.100 -0.121 0.000 1.146 68 T CB -0.429 68.321 68.868 -0.196 0.000 0.865 68 T HN 0.289 nan 8.240 nan 0.000 0.435 69 Y N 2.205 122.485 120.300 -0.034 0.000 2.145 69 Y HA -0.121 4.418 4.550 -0.019 0.000 0.286 69 Y C 2.697 178.527 175.900 -0.116 0.000 1.145 69 Y CA 1.497 59.584 58.100 -0.021 0.000 1.148 69 Y CB -0.325 38.153 38.460 0.029 0.000 0.981 69 Y HN -0.023 nan 8.280 nan 0.000 0.507 70 R N 0.464 120.908 120.500 -0.093 0.000 2.094 70 R HA -0.268 4.061 4.340 -0.018 0.000 0.239 70 R C 2.377 178.640 176.300 -0.063 0.000 1.137 70 R CA 2.178 58.275 56.100 -0.005 0.000 0.943 70 R CB -0.520 29.879 30.300 0.166 0.000 0.850 70 R HN 0.583 nan 8.270 nan 0.000 0.433 71 E N 0.064 120.202 120.200 -0.104 0.000 2.058 71 E HA -0.235 4.104 4.350 -0.018 0.000 0.194 71 E C 2.020 178.553 176.600 -0.112 0.000 0.997 71 E CA 1.418 57.741 56.400 -0.128 0.000 0.801 71 E CB -0.165 29.429 29.700 -0.176 0.000 0.746 71 E HN 0.291 nan 8.360 nan 0.000 0.450 72 L N 1.247 122.393 121.223 -0.128 0.000 2.017 72 L HA -0.161 4.168 4.340 -0.018 0.000 0.208 72 L C 2.304 179.114 176.870 -0.101 0.000 1.073 72 L CA 1.724 56.497 54.840 -0.111 0.000 0.745 72 L CB -0.523 41.488 42.059 -0.081 0.000 0.894 72 L HN 0.061 nan 8.230 nan 0.000 0.432 73 R N -0.670 119.693 120.500 -0.228 0.000 2.083 73 R HA -0.147 4.182 4.340 -0.018 0.000 0.237 73 R C 2.171 178.569 176.300 0.163 0.000 1.137 73 R CA 1.313 57.335 56.100 -0.130 0.000 0.951 73 R CB -1.217 28.823 30.300 -0.434 0.000 0.851 73 R HN 0.313 nan 8.270 nan 0.000 0.434 74 L N 0.854 122.155 121.223 0.131 0.000 1.989 74 L HA -0.141 4.188 4.340 -0.018 0.000 0.211 74 L C 2.471 179.492 176.870 0.250 0.000 1.071 74 L CA 1.510 56.442 54.840 0.152 0.000 0.749 74 L CB -1.055 41.084 42.059 0.134 0.000 0.890 74 L HN 0.136 nan 8.230 nan 0.000 0.431 75 L N -1.155 120.161 121.223 0.156 0.000 2.093 75 L HA -0.229 4.100 4.340 -0.018 0.000 0.208 75 L C 2.492 179.475 176.870 0.188 0.000 1.085 75 L CA 1.096 56.033 54.840 0.161 0.000 0.755 75 L CB -0.390 41.685 42.059 0.025 0.000 0.904 75 L HN 0.259 nan 8.230 nan 0.000 0.435 76 K N -1.117 119.390 120.400 0.177 0.000 2.148 76 K HA -0.220 4.089 4.320 -0.018 0.000 0.204 76 K C 2.029 178.791 176.600 0.269 0.000 1.050 76 K CA 1.232 57.662 56.287 0.238 0.000 0.942 76 K CB -0.139 32.492 32.500 0.219 0.000 0.724 76 K HN 0.291 nan 8.250 nan 0.000 0.446 77 H N -0.090 119.099 119.070 0.198 0.000 2.395 77 H HA 0.067 4.612 4.556 -0.018 0.000 0.299 77 H C 0.158 175.610 175.328 0.207 0.000 1.070 77 H CA 0.734 56.902 56.048 0.200 0.000 1.356 77 H CB 0.296 30.177 29.762 0.199 0.000 1.401 77 H HN -0.092 nan 8.280 nan 0.000 0.524 78 M N 1.949 121.703 119.600 0.256 0.000 2.184 78 M HA 0.147 4.617 4.480 -0.018 0.000 0.351 78 M C -0.593 175.808 176.300 0.169 0.000 1.395 78 M CA 0.305 55.765 55.300 0.268 0.000 1.117 78 M CB 0.854 33.586 32.600 0.219 0.000 1.708 78 M HN 0.110 nan 8.290 nan 0.000 0.468 79 K N 3.822 124.299 120.400 0.129 0.000 2.752 79 K HA 0.354 4.663 4.320 -0.018 0.000 0.199 79 K C -0.922 175.549 176.600 -0.215 0.000 1.069 79 K CA -0.271 56.022 56.287 0.010 0.000 1.033 79 K CB 1.385 33.920 32.500 0.058 0.000 1.229 79 K HN 0.678 nan 8.250 nan 0.000 0.572 80 H N 0.885 119.707 119.070 -0.414 0.000 3.085 80 H HA 0.156 4.702 4.556 -0.018 0.000 0.356 80 H C 0.127 175.282 175.328 -0.287 0.000 1.178 80 H CA -0.218 55.492 56.048 -0.563 0.000 1.214 80 H CB 1.689 30.739 29.762 -1.187 0.000 1.881 80 H HN 0.365 nan 8.280 nan 0.000 0.538 81 E N 2.167 122.090 120.200 -0.462 0.000 2.130 81 E HA -0.180 4.160 4.350 -0.018 0.000 0.196 81 E C 0.243 176.805 176.600 -0.064 0.000 0.998 81 E CA 1.434 57.697 56.400 -0.229 0.000 0.806 81 E CB 0.160 29.700 29.700 -0.268 0.000 0.738 81 E HN 0.517 nan 8.360 nan 0.000 0.459 82 N N -0.237 118.542 118.700 0.133 0.000 2.251 82 N HA 0.084 4.813 4.740 -0.018 0.000 0.217 82 N C -1.237 174.293 175.510 0.034 0.000 1.124 82 N CA -0.249 52.840 53.050 0.065 0.000 0.843 82 N CB 1.263 39.760 38.487 0.018 0.000 1.024 82 N HN -0.162 nan 8.380 nan 0.000 0.501 83 V N 1.171 121.118 119.914 0.055 0.000 2.638 83 V HA 0.293 4.402 4.120 -0.018 0.000 0.306 83 V C -0.167 176.017 176.094 0.149 0.000 1.052 83 V CA -1.070 61.261 62.300 0.051 0.000 0.885 83 V CB 2.124 33.884 31.823 -0.105 0.000 0.999 83 V HN 0.026 nan 8.190 nan 0.000 0.424 84 I N 3.881 124.611 120.570 0.266 0.000 2.683 84 I HA 0.476 4.635 4.170 -0.018 0.000 0.286 84 I C 0.853 177.132 176.117 0.271 0.000 1.175 84 I CA 1.274 62.720 61.300 0.243 0.000 1.429 84 I CB 0.505 38.614 38.000 0.183 0.000 1.371 84 I HN 0.795 nan 8.210 nan 0.000 0.569 85 G N 6.327 115.251 108.800 0.207 0.000 2.630 85 G HA2 0.545 4.494 3.960 -0.018 0.000 0.296 85 G HA3 0.545 4.494 3.960 -0.018 0.000 0.296 85 G C -1.678 173.301 174.900 0.132 0.000 1.285 85 G CA -0.855 44.358 45.100 0.188 0.000 0.958 85 G HN 0.536 nan 8.290 nan 0.000 0.479 86 L N 1.050 122.353 121.223 0.134 0.000 2.283 86 L HA 0.414 4.743 4.340 -0.018 0.000 0.287 86 L C 1.055 178.018 176.870 0.155 0.000 1.073 86 L CA -0.257 54.621 54.840 0.062 0.000 0.822 86 L CB 0.724 42.770 42.059 -0.022 0.000 1.186 86 L HN 0.537 nan 8.230 nan 0.000 0.436 87 L N 2.605 123.871 121.223 0.071 0.000 2.162 87 L HA 0.193 4.522 4.340 -0.018 0.000 0.205 87 L C 0.068 177.102 176.870 0.274 0.000 1.086 87 L CA 0.602 55.521 54.840 0.131 0.000 0.778 87 L CB -0.012 42.034 42.059 -0.022 0.000 0.928 87 L HN 0.634 nan 8.230 nan 0.000 0.446 88 D N -1.958 118.477 120.400 0.059 0.000 2.654 88 D HA 0.421 5.050 4.640 -0.018 0.000 0.231 88 D C -1.635 174.498 176.300 -0.278 0.000 1.239 88 D CA -0.202 53.819 54.000 0.034 0.000 0.790 88 D CB 2.748 43.755 40.800 0.347 0.000 1.480 88 D HN -0.283 nan 8.370 nan 0.000 0.442 89 V N 3.335 123.050 119.914 -0.331 0.000 2.808 89 V HA 0.908 5.017 4.120 -0.018 0.000 0.308 89 V C -1.602 174.558 176.094 0.109 0.000 1.099 89 V CA -0.469 61.688 62.300 -0.238 0.000 0.920 89 V CB 1.255 32.842 31.823 -0.393 0.000 1.014 89 V HN 0.533 nan 8.190 nan 0.000 0.425 90 F N 2.473 122.500 119.950 0.128 0.000 2.686 90 F HA 0.902 5.418 4.527 -0.018 0.000 0.311 90 F C -0.766 175.248 175.800 0.358 0.000 1.128 90 F CA -0.623 57.522 58.000 0.241 0.000 0.946 90 F CB 1.828 40.994 39.000 0.276 0.000 1.336 90 F HN 0.558 nan 8.300 nan 0.000 0.457 91 T N 1.201 116.126 114.554 0.618 0.000 2.933 91 T HA 0.483 4.822 4.350 -0.018 0.000 0.305 91 T C -2.398 172.441 174.700 0.232 0.000 1.092 91 T CA -1.774 60.640 62.100 0.524 0.000 1.008 91 T CB 1.977 71.180 68.868 0.558 0.000 1.102 91 T HN 0.560 nan 8.240 nan 0.000 0.469 92 P HA 0.186 nan 4.420 nan 0.000 0.233 92 P C 0.378 177.483 177.300 -0.326 0.000 1.167 92 P CA 0.060 62.688 63.100 -0.787 0.000 0.770 92 P CB -0.169 31.239 31.700 -0.487 0.000 0.837 93 A N 0.878 123.700 122.820 0.003 0.000 2.511 93 A HA 0.086 4.395 4.320 -0.018 0.000 0.242 93 A C 1.362 178.997 177.584 0.085 0.000 1.069 93 A CA -0.081 52.011 52.037 0.091 0.000 0.763 93 A CB -0.014 19.147 19.000 0.268 0.000 1.001 93 A HN 0.055 nan 8.150 nan 0.000 0.498 94 R N 0.750 121.282 120.500 0.053 0.000 2.254 94 R HA 0.082 4.411 4.340 -0.018 0.000 0.195 94 R C 0.390 176.748 176.300 0.097 0.000 0.957 94 R CA 1.028 57.168 56.100 0.066 0.000 1.024 94 R CB 0.072 30.392 30.300 0.035 0.000 0.952 94 R HN 0.857 nan 8.270 nan 0.000 0.484 95 S N -1.272 114.459 115.700 0.051 0.000 2.651 95 S HA 0.169 4.628 4.470 -0.018 0.000 0.279 95 S C 0.373 174.790 174.600 -0.305 0.000 1.148 95 S CA -0.905 57.274 58.200 -0.035 0.000 0.837 95 S CB 1.397 64.575 63.200 -0.037 0.000 1.138 95 S HN -0.016 nan 8.310 nan 0.000 0.478 96 L N 1.143 122.008 121.223 -0.597 0.000 2.127 96 L HA 0.066 4.395 4.340 -0.018 0.000 0.211 96 L C 2.142 178.841 176.870 -0.285 0.000 1.089 96 L CA 2.131 56.508 54.840 -0.771 0.000 0.757 96 L CB -1.257 40.445 42.059 -0.595 0.000 0.899 96 L HN 0.867 nan 8.230 nan 0.000 0.434 97 E N 0.183 120.278 120.200 -0.175 0.000 2.077 97 E HA -0.238 4.101 4.350 -0.018 0.000 0.193 97 E C 1.974 178.540 176.600 -0.057 0.000 0.989 97 E CA 1.713 58.055 56.400 -0.096 0.000 0.800 97 E CB -0.213 29.447 29.700 -0.068 0.000 0.746 97 E HN 0.817 nan 8.360 nan 0.000 0.452 98 E N -0.178 120.003 120.200 -0.032 0.000 2.479 98 E HA -0.052 4.287 4.350 -0.018 0.000 0.193 98 E C -0.052 176.588 176.600 0.067 0.000 1.049 98 E CA -0.352 56.052 56.400 0.007 0.000 0.870 98 E CB -0.179 29.527 29.700 0.011 0.000 0.944 98 E HN 0.150 nan 8.360 nan 0.000 0.492 99 F N 2.967 122.853 119.950 -0.107 0.000 2.502 99 F HA 0.154 4.670 4.527 -0.018 0.000 0.361 99 F C 0.327 176.169 175.800 0.071 0.000 1.157 99 F CA -0.239 57.741 58.000 -0.033 0.000 1.096 99 F CB 0.204 39.114 39.000 -0.151 0.000 1.141 99 F HN -0.103 nan 8.300 nan 0.000 0.579 100 N N 3.484 122.077 118.700 -0.178 0.000 2.232 100 N HA 0.064 4.793 4.740 -0.018 0.000 0.240 100 N C -1.383 173.986 175.510 -0.236 0.000 1.307 100 N CA 0.078 53.017 53.050 -0.185 0.000 0.859 100 N CB 0.372 38.816 38.487 -0.072 0.000 1.260 100 N HN 0.518 nan 8.380 nan 0.000 0.501 101 D N 0.209 120.470 120.400 -0.232 0.000 2.934 101 D HA 0.344 4.973 4.640 -0.018 0.000 0.230 101 D C -0.864 175.372 176.300 -0.107 0.000 1.204 101 D CA -0.218 53.643 54.000 -0.232 0.000 0.873 101 D CB 3.215 43.915 40.800 -0.167 0.000 1.645 101 D HN -0.269 nan 8.370 nan 0.000 0.502 102 V N 2.531 122.268 119.914 -0.296 0.000 2.531 102 V HA 0.409 4.518 4.120 -0.018 0.000 0.301 102 V C -1.146 174.678 176.094 -0.449 0.000 1.034 102 V CA -0.711 61.498 62.300 -0.152 0.000 0.865 102 V CB 1.356 33.133 31.823 -0.077 0.000 0.995 102 V HN 0.397 nan 8.190 nan 0.000 0.424 103 Y N 4.743 124.778 120.300 -0.441 0.000 2.352 103 Y HA 0.746 5.285 4.550 -0.018 0.000 0.339 103 Y C -0.116 175.415 175.900 -0.615 0.000 0.992 103 Y CA -0.804 56.894 58.100 -0.671 0.000 1.100 103 Y CB 1.734 39.411 38.460 -1.305 0.000 1.192 103 Y HN 0.430 nan 8.280 nan 0.000 0.458 104 L N 3.916 124.980 121.223 -0.265 0.000 2.365 104 L HA 0.769 5.098 4.340 -0.018 0.000 0.273 104 L C -1.032 175.753 176.870 -0.142 0.000 1.000 104 L CA -1.071 53.641 54.840 -0.214 0.000 0.819 104 L CB 1.811 43.767 42.059 -0.172 0.000 1.284 104 L HN 0.293 nan 8.230 nan 0.000 0.418 105 V N 1.148 120.986 119.914 -0.127 0.000 2.448 105 V HA 0.702 4.811 4.120 -0.018 0.000 0.295 105 V C 0.146 176.208 176.094 -0.052 0.000 1.025 105 V CA -0.386 61.870 62.300 -0.074 0.000 0.859 105 V CB 1.831 33.622 31.823 -0.053 0.000 0.988 105 V HN 0.936 nan 8.190 nan 0.000 0.431 106 T N 0.346 114.881 114.554 -0.032 0.000 2.864 106 T HA 0.586 4.926 4.350 -0.018 0.000 0.289 106 T C -0.323 174.364 174.700 -0.022 0.000 1.082 106 T CA -0.806 61.283 62.100 -0.019 0.000 1.009 106 T CB 1.104 69.992 68.868 0.033 0.000 1.234 106 T HN 0.595 nan 8.240 nan 0.000 0.526 107 H N -0.154 118.949 119.070 0.054 0.000 2.972 107 H HA 0.349 4.894 4.556 -0.018 0.000 0.343 107 H C -0.054 175.302 175.328 0.045 0.000 1.054 107 H CA -0.134 55.946 56.048 0.052 0.000 1.412 107 H CB 0.320 30.110 29.762 0.048 0.000 1.385 107 H HN 0.436 nan 8.280 nan 0.000 0.600 108 L N 3.927 125.258 121.223 0.181 0.000 2.290 108 L HA 0.183 4.512 4.340 -0.018 0.000 0.284 108 L C -0.767 176.165 176.870 0.104 0.000 1.078 108 L CA -0.096 54.814 54.840 0.117 0.000 0.815 108 L CB 0.298 42.419 42.059 0.102 0.000 1.162 108 L HN 0.567 nan 8.230 nan 0.000 0.435 109 M N 3.196 122.839 119.600 0.072 0.000 2.573 109 M HA 0.385 4.854 4.480 -0.018 0.000 0.309 109 M C 1.190 177.511 176.300 0.034 0.000 1.202 109 M CA -0.221 55.107 55.300 0.047 0.000 0.975 109 M CB 0.987 33.607 32.600 0.033 0.000 1.600 109 M HN 0.678 nan 8.290 nan 0.000 0.479 110 G N 0.443 109.258 108.800 0.025 0.000 2.459 110 G HA2 0.428 4.377 3.960 -0.018 0.000 0.213 110 G HA3 0.428 4.377 3.960 -0.018 0.000 0.213 110 G C 0.174 175.080 174.900 0.010 0.000 1.155 110 G CA 0.729 45.842 45.100 0.021 0.000 0.811 110 G HN 0.829 nan 8.290 nan 0.000 0.534 111 A N -0.173 122.649 122.820 0.003 0.000 2.601 111 A HA 0.578 4.887 4.320 -0.018 0.000 0.291 111 A C -1.711 175.864 177.584 -0.015 0.000 1.075 111 A CA -0.221 51.812 52.037 -0.006 0.000 0.671 111 A CB 0.912 19.908 19.000 -0.007 0.000 1.277 111 A HN 0.235 nan 8.150 nan 0.000 0.417 112 D N -0.368 120.017 120.400 -0.024 0.000 2.437 112 D HA 0.506 5.135 4.640 -0.018 0.000 0.259 112 D C 0.884 177.160 176.300 -0.040 0.000 1.118 112 D CA -0.710 53.268 54.000 -0.036 0.000 1.017 112 D CB 0.447 41.219 40.800 -0.047 0.000 1.120 112 D HN 0.293 nan 8.370 nan 0.000 0.541 113 L N -0.137 121.053 121.223 -0.054 0.000 2.131 113 L HA -0.156 4.173 4.340 -0.018 0.000 0.210 113 L C 1.750 178.596 176.870 -0.041 0.000 1.092 113 L CA 0.924 55.732 54.840 -0.053 0.000 0.759 113 L CB -0.568 41.448 42.059 -0.071 0.000 0.903 113 L HN 0.448 nan 8.230 nan 0.000 0.435 114 N N 0.665 119.339 118.700 -0.043 0.000 2.069 114 N HA -0.202 4.527 4.740 -0.018 0.000 0.191 114 N C 1.496 176.999 175.510 -0.012 0.000 1.031 114 N CA 1.607 54.645 53.050 -0.020 0.000 0.852 114 N CB -0.536 37.938 38.487 -0.023 0.000 1.018 114 N HN 0.492 nan 8.380 nan 0.000 0.423 115 N N 0.448 119.136 118.700 -0.018 0.000 2.244 115 N HA -0.089 4.640 4.740 -0.018 0.000 0.183 115 N C 1.815 177.316 175.510 -0.015 0.000 1.016 115 N CA 0.870 53.912 53.050 -0.013 0.000 0.866 115 N CB -0.031 38.447 38.487 -0.014 0.000 0.980 115 N HN 0.365 nan 8.380 nan 0.000 0.430 116 I N -2.214 118.343 120.570 -0.022 0.000 2.703 116 I HA 0.025 4.185 4.170 -0.018 0.000 0.259 116 I C 1.586 177.683 176.117 -0.033 0.000 1.151 116 I CA 0.725 62.007 61.300 -0.030 0.000 1.470 116 I CB -0.325 37.653 38.000 -0.037 0.000 1.112 116 I HN -0.212 nan 8.210 nan 0.000 0.437 117 V N 2.014 121.914 119.914 -0.023 0.000 3.330 117 V HA -0.179 3.930 4.120 -0.018 0.000 0.273 117 V C 2.387 178.476 176.094 -0.007 0.000 1.179 117 V CA 2.167 64.458 62.300 -0.015 0.000 1.174 117 V CB -1.435 30.386 31.823 -0.002 0.000 0.794 117 V HN 0.712 nan 8.190 nan 0.000 0.527 118 K N -1.431 118.964 120.400 -0.008 0.000 2.313 118 K HA 0.003 4.312 4.320 -0.018 0.000 0.215 118 K C 2.114 178.710 176.600 -0.007 0.000 1.109 118 K CA 0.973 57.259 56.287 -0.001 0.000 0.895 118 K CB -0.621 31.882 32.500 0.005 0.000 1.234 118 K HN 0.264 nan 8.250 nan 0.000 0.463 119 C N 2.078 121.372 119.300 -0.011 0.000 2.398 119 C HA -0.031 4.418 4.460 -0.018 0.000 0.282 119 C C 0.919 175.898 174.990 -0.019 0.000 1.275 119 C CA 0.603 59.614 59.018 -0.012 0.000 1.797 119 C CB -0.962 26.770 27.740 -0.014 0.000 1.991 119 C HN 0.511 nan 8.230 nan 0.000 0.505 120 Q N -0.662 119.120 119.800 -0.031 0.000 2.496 120 Q HA 0.478 4.808 4.340 -0.018 0.000 0.286 120 Q C -0.993 174.984 176.000 -0.038 0.000 1.103 120 Q CA -0.618 55.157 55.803 -0.046 0.000 0.813 120 Q CB 2.043 30.725 28.738 -0.093 0.000 1.444 120 Q HN 0.168 nan 8.270 nan 0.000 0.443 121 K N 1.406 121.785 120.400 -0.036 0.000 2.483 121 K HA 0.415 4.724 4.320 -0.018 0.000 0.256 121 K C -1.251 175.339 176.600 -0.017 0.000 0.961 121 K CA -0.209 56.071 56.287 -0.013 0.000 0.873 121 K CB 0.540 33.045 32.500 0.009 0.000 1.107 121 K HN 0.473 nan 8.250 nan 0.000 0.432 122 L N 4.152 125.366 121.223 -0.014 0.000 2.349 122 L HA 0.327 4.656 4.340 -0.018 0.000 0.275 122 L C 0.820 177.771 176.870 0.135 0.000 1.115 122 L CA -0.610 54.236 54.840 0.010 0.000 0.820 122 L CB 1.169 43.233 42.059 0.007 0.000 1.135 122 L HN 0.790 nan 8.230 nan 0.000 0.445 123 T N -2.488 112.243 114.554 0.294 0.000 2.824 123 T HA 0.069 4.408 4.350 -0.018 0.000 0.277 123 T C 0.683 175.500 174.700 0.196 0.000 0.975 123 T CA -0.603 61.631 62.100 0.223 0.000 0.966 123 T CB 1.353 70.343 68.868 0.203 0.000 1.054 123 T HN 0.623 nan 8.240 nan 0.000 0.533 124 D N -0.414 120.071 120.400 0.142 0.000 2.144 124 D HA -0.122 4.507 4.640 -0.018 0.000 0.200 124 D C 1.651 178.035 176.300 0.139 0.000 0.978 124 D CA 1.155 55.248 54.000 0.154 0.000 0.833 124 D CB -0.327 40.554 40.800 0.135 0.000 0.961 124 D HN 0.724 nan 8.370 nan 0.000 0.470 125 D N -1.536 118.914 120.400 0.084 0.000 2.144 125 D HA -0.143 4.486 4.640 -0.018 0.000 0.200 125 D C 1.695 178.065 176.300 0.116 0.000 0.978 125 D CA 1.185 55.224 54.000 0.065 0.000 0.833 125 D CB -0.099 40.684 40.800 -0.028 0.000 0.961 125 D HN 0.386 nan 8.370 nan 0.000 0.470 126 H N -1.188 117.968 119.070 0.142 0.000 2.321 126 H HA -0.066 4.479 4.556 -0.018 0.000 0.300 126 H C 2.188 177.611 175.328 0.159 0.000 1.087 126 H CA 1.488 57.629 56.048 0.155 0.000 1.319 126 H CB 0.103 29.931 29.762 0.110 0.000 1.379 126 H HN 0.017 nan 8.280 nan 0.000 0.501 127 V N 0.636 120.718 119.914 0.279 0.000 2.343 127 V HA -0.276 3.833 4.120 -0.018 0.000 0.247 127 V C 2.162 178.419 176.094 0.272 0.000 1.051 127 V CA 1.800 64.244 62.300 0.239 0.000 1.036 127 V CB -0.539 31.425 31.823 0.235 0.000 0.654 127 V HN 0.470 nan 8.190 nan 0.000 0.451 128 Q N -1.046 118.883 119.800 0.216 0.000 2.077 128 Q HA -0.261 4.068 4.340 -0.018 0.000 0.206 128 Q C 2.184 178.358 176.000 0.290 0.000 0.989 128 Q CA 2.354 58.243 55.803 0.144 0.000 0.853 128 Q CB -0.305 28.437 28.738 0.007 0.000 0.907 128 Q HN 0.636 nan 8.270 nan 0.000 0.418 129 F N 0.687 120.582 119.950 -0.091 0.000 2.163 129 F HA -0.085 4.432 4.527 -0.018 0.000 0.297 129 F C 1.717 177.443 175.800 -0.123 0.000 1.094 129 F CA 0.990 58.731 58.000 -0.431 0.000 1.290 129 F CB -0.187 38.526 39.000 -0.479 0.000 1.017 129 F HN -0.030 nan 8.300 nan 0.000 0.483 130 L N -0.375 120.802 121.223 -0.077 0.000 2.027 130 L HA -0.240 4.089 4.340 -0.018 0.000 0.206 130 L C 2.432 179.238 176.870 -0.108 0.000 1.074 130 L CA 0.774 55.521 54.840 -0.154 0.000 0.745 130 L CB -0.664 41.382 42.059 -0.021 0.000 0.898 130 L HN 0.081 nan 8.230 nan 0.000 0.433 131 I N -1.032 119.573 120.570 0.059 0.000 2.315 131 I HA -0.303 3.856 4.170 -0.018 0.000 0.248 131 I C 2.506 178.571 176.117 -0.087 0.000 1.117 131 I CA 1.485 62.841 61.300 0.092 0.000 1.404 131 I CB -1.192 37.011 38.000 0.337 0.000 1.071 131 I HN 0.263 nan 8.210 nan 0.000 0.419 132 Y N 2.302 122.447 120.300 -0.258 0.000 2.114 132 Y HA -0.309 4.230 4.550 -0.018 0.000 0.282 132 Y C 2.729 178.389 175.900 -0.401 0.000 1.165 132 Y CA 2.034 59.771 58.100 -0.606 0.000 1.148 132 Y CB -0.374 37.864 38.460 -0.369 0.000 0.972 132 Y HN 0.244 nan 8.280 nan 0.000 0.504 133 Q N -0.206 119.343 119.800 -0.418 0.000 2.119 133 Q HA -0.144 4.185 4.340 -0.018 0.000 0.201 133 Q C 2.332 178.125 176.000 -0.345 0.000 0.972 133 Q CA 1.919 57.465 55.803 -0.428 0.000 0.847 133 Q CB -0.170 28.300 28.738 -0.446 0.000 0.903 133 Q HN 0.572 nan 8.270 nan 0.000 0.433 134 I N 0.550 120.949 120.570 -0.285 0.000 2.179 134 I HA -0.310 3.849 4.170 -0.018 0.000 0.242 134 I C 2.104 178.062 176.117 -0.266 0.000 1.088 134 I CA 1.219 62.384 61.300 -0.225 0.000 1.357 134 I CB -0.241 37.661 38.000 -0.162 0.000 1.051 134 I HN 0.182 nan 8.210 nan 0.000 0.409 135 L N -0.015 121.018 121.223 -0.317 0.000 2.141 135 L HA -0.174 4.155 4.340 -0.018 0.000 0.209 135 L C 2.732 179.383 176.870 -0.365 0.000 1.094 135 L CA 1.089 55.735 54.840 -0.324 0.000 0.763 135 L CB -0.522 41.331 42.059 -0.344 0.000 0.908 135 L HN 0.189 nan 8.230 nan 0.000 0.437 136 R N 0.168 120.381 120.500 -0.478 0.000 2.073 136 R HA -0.129 4.200 4.340 -0.018 0.000 0.234 136 R C 2.302 178.415 176.300 -0.312 0.000 1.134 136 R CA 1.481 57.352 56.100 -0.382 0.000 0.952 136 R CB -0.473 29.545 30.300 -0.470 0.000 0.850 136 R HN 0.382 nan 8.270 nan 0.000 0.433 137 G N 0.662 109.259 108.800 -0.337 0.000 2.422 137 G HA2 -0.217 3.732 3.960 -0.018 0.000 0.218 137 G HA3 -0.217 3.732 3.960 -0.018 0.000 0.218 137 G C 1.440 176.110 174.900 -0.382 0.000 1.146 137 G CA 0.385 45.210 45.100 -0.457 0.000 0.769 137 G HN 0.211 nan 8.290 nan 0.000 0.547 138 L N 0.106 121.124 121.223 -0.342 0.000 2.093 138 L HA -0.031 4.299 4.340 -0.018 0.000 0.208 138 L C 2.847 179.442 176.870 -0.459 0.000 1.085 138 L CA 1.364 55.933 54.840 -0.451 0.000 0.755 138 L CB -0.292 41.481 42.059 -0.476 0.000 0.904 138 L HN 0.259 nan 8.230 nan 0.000 0.435 139 K N -0.220 120.010 120.400 -0.282 0.000 2.032 139 K HA -0.287 4.022 4.320 -0.018 0.000 0.209 139 K C 2.277 178.824 176.600 -0.087 0.000 1.048 139 K CA 1.917 58.122 56.287 -0.136 0.000 0.927 139 K CB -0.344 32.112 32.500 -0.074 0.000 0.712 139 K HN 0.167 nan 8.250 nan 0.000 0.441 140 Y N 1.338 121.465 120.300 -0.288 0.000 2.145 140 Y HA -0.204 4.336 4.550 -0.018 0.000 0.286 140 Y C 1.949 177.732 175.900 -0.195 0.000 1.145 140 Y CA 1.870 59.814 58.100 -0.260 0.000 1.148 140 Y CB -0.158 37.971 38.460 -0.552 0.000 0.981 140 Y HN 0.025 nan 8.280 nan 0.000 0.507 141 I N -0.529 119.954 120.570 -0.145 0.000 2.179 141 I HA -0.378 3.781 4.170 -0.018 0.000 0.242 141 I C 2.256 178.342 176.117 -0.052 0.000 1.088 141 I CA 1.890 63.081 61.300 -0.183 0.000 1.357 141 I CB -0.582 37.278 38.000 -0.233 0.000 1.051 141 I HN 0.354 nan 8.210 nan 0.000 0.409 142 H N -0.318 118.684 119.070 -0.113 0.000 2.423 142 H HA -0.119 4.427 4.556 -0.017 0.000 0.297 142 H C 2.498 177.783 175.328 -0.071 0.000 1.075 142 H CA 1.158 57.167 56.048 -0.065 0.000 1.342 142 H CB 0.091 29.835 29.762 -0.029 0.000 1.395 142 H HN 0.393 nan 8.280 nan 0.000 0.530 143 S N 0.666 116.377 115.700 0.017 0.000 2.447 143 S HA -0.039 4.420 4.470 -0.018 0.000 0.233 143 S C 2.083 176.652 174.600 -0.052 0.000 1.006 143 S CA 0.602 58.784 58.200 -0.030 0.000 0.957 143 S CB 0.011 63.171 63.200 -0.066 0.000 0.773 143 S HN 0.394 nan 8.310 nan 0.000 0.507 144 A N 1.071 123.833 122.820 -0.097 0.000 2.278 144 A HA 0.219 4.528 4.320 -0.018 0.000 0.212 144 A C 0.521 178.102 177.584 -0.005 0.000 1.213 144 A CA 0.309 52.313 52.037 -0.055 0.000 0.840 144 A CB -0.506 18.418 19.000 -0.127 0.000 0.866 144 A HN 0.425 nan 8.150 nan 0.000 0.489 145 D N -0.821 119.581 120.400 0.003 0.000 2.723 145 D HA -0.152 4.477 4.640 -0.018 0.000 0.236 145 D C -0.421 175.895 176.300 0.026 0.000 1.138 145 D CA 1.010 55.021 54.000 0.019 0.000 0.676 145 D CB -1.189 39.630 40.800 0.032 0.000 1.069 145 D HN 0.545 nan 8.370 nan 0.000 0.430 146 I N 0.749 121.316 120.570 -0.006 0.000 2.412 146 I HA 0.361 4.520 4.170 -0.018 0.000 0.296 146 I C 0.873 177.039 176.117 0.081 0.000 0.987 146 I CA -0.775 60.518 61.300 -0.011 0.000 1.180 146 I CB 1.522 39.424 38.000 -0.163 0.000 1.340 146 I HN -0.136 nan 8.210 nan 0.000 0.455 147 I N 4.824 125.456 120.570 0.103 0.000 2.412 147 I HA 0.194 4.353 4.170 -0.018 0.000 0.296 147 I C 1.220 177.467 176.117 0.216 0.000 0.987 147 I CA -0.567 60.833 61.300 0.166 0.000 1.180 147 I CB 1.441 39.540 38.000 0.165 0.000 1.340 147 I HN 0.670 nan 8.210 nan 0.000 0.455 148 H N 6.571 125.759 119.070 0.197 0.000 2.276 148 H HA -0.022 4.523 4.556 -0.019 0.000 0.301 148 H C 1.104 176.515 175.328 0.138 0.000 1.073 148 H CA 2.093 58.256 56.048 0.191 0.000 1.311 148 H CB 0.404 30.266 29.762 0.168 0.000 1.379 148 H HN 0.628 nan 8.280 nan 0.000 0.494 149 R N -0.909 119.783 120.500 0.321 0.000 3.785 149 R HA -0.190 4.140 4.340 -0.018 0.000 0.476 149 R C -0.425 175.979 176.300 0.175 0.000 0.905 149 R CA 1.287 57.478 56.100 0.152 0.000 1.412 149 R CB -1.530 28.822 30.300 0.087 0.000 2.077 149 R HN 0.382 nan 8.270 nan 0.000 0.504 150 D N 0.227 120.855 120.400 0.380 0.000 3.216 150 D HA 0.208 4.837 4.640 -0.018 0.000 0.348 150 D C -0.738 175.597 176.300 0.058 0.000 1.407 150 D CA -0.215 53.928 54.000 0.238 0.000 0.744 150 D CB 0.417 41.385 40.800 0.280 0.000 1.264 150 D HN 0.076 nan 8.370 nan 0.000 0.543 151 L N 2.212 123.308 121.223 -0.211 0.000 2.477 151 L HA 0.233 4.562 4.340 -0.018 0.000 0.272 151 L C 0.123 176.840 176.870 -0.255 0.000 1.157 151 L CA 0.696 55.254 54.840 -0.471 0.000 0.889 151 L CB 0.119 41.952 42.059 -0.376 0.000 1.158 151 L HN 0.219 nan 8.230 nan 0.000 0.473 152 K N 3.277 123.484 120.400 -0.321 0.000 2.555 152 K HA 0.469 4.778 4.320 -0.018 0.000 0.279 152 K C -2.686 173.653 176.600 -0.435 0.000 0.986 152 K CA -1.671 54.298 56.287 -0.531 0.000 0.880 152 K CB 1.227 33.446 32.500 -0.468 0.000 1.474 152 K HN -0.038 nan 8.250 nan 0.000 0.433 153 P HA -0.222 nan 4.420 nan 0.000 0.218 153 P C 1.128 178.320 177.300 -0.180 0.000 1.146 153 P CA 1.671 64.603 63.100 -0.281 0.000 0.813 153 P CB 0.074 31.637 31.700 -0.229 0.000 0.778 154 S N -0.432 115.159 115.700 -0.181 0.000 2.453 154 S HA -0.106 4.353 4.470 -0.018 0.000 0.231 154 S C 1.282 175.822 174.600 -0.099 0.000 1.005 154 S CA 1.003 59.130 58.200 -0.121 0.000 0.949 154 S CB -1.247 61.882 63.200 -0.118 0.000 0.774 154 S HN 0.254 nan 8.310 nan 0.000 0.510 155 N N 0.750 119.393 118.700 -0.095 0.000 2.273 155 N HA 0.285 5.014 4.740 -0.018 0.000 0.231 155 N C -0.606 174.894 175.510 -0.017 0.000 1.134 155 N CA -0.314 52.716 53.050 -0.034 0.000 0.856 155 N CB -0.183 38.328 38.487 0.039 0.000 1.068 155 N HN 0.367 nan 8.380 nan 0.000 0.510 156 L N 0.769 121.955 121.223 -0.061 0.000 2.294 156 L HA 0.738 5.067 4.340 -0.018 0.000 0.283 156 L C -0.393 176.449 176.870 -0.047 0.000 1.015 156 L CA -1.010 53.797 54.840 -0.056 0.000 0.831 156 L CB 1.492 43.494 42.059 -0.094 0.000 1.217 156 L HN 0.125 nan 8.230 nan 0.000 0.420 157 A N 3.952 126.756 122.820 -0.026 0.000 2.312 157 A HA 0.854 5.163 4.320 -0.018 0.000 0.326 157 A C -0.646 176.923 177.584 -0.024 0.000 1.172 157 A CA -0.472 51.553 52.037 -0.019 0.000 0.821 157 A CB 1.619 20.619 19.000 0.000 0.000 1.166 157 A HN 0.410 nan 8.150 nan 0.000 0.493 158 V N 2.919 122.822 119.914 -0.019 0.000 2.789 158 V HA 0.386 4.495 4.120 -0.018 0.000 0.311 158 V C -0.634 175.461 176.094 0.002 0.000 1.073 158 V CA -0.909 61.381 62.300 -0.017 0.000 0.921 158 V CB 2.305 34.116 31.823 -0.020 0.000 1.009 158 V HN 1.020 nan 8.190 nan 0.000 0.426 159 N N 1.462 120.169 118.700 0.011 0.000 2.604 159 N HA 0.346 5.075 4.740 -0.018 0.000 0.297 159 N C 0.924 176.457 175.510 0.040 0.000 1.266 159 N CA -0.627 52.438 53.050 0.025 0.000 0.961 159 N CB 0.929 39.431 38.487 0.024 0.000 1.166 159 N HN 0.763 nan 8.380 nan 0.000 0.601 160 E N -0.220 120.005 120.200 0.042 0.000 2.110 160 E HA -0.184 4.155 4.350 -0.018 0.000 0.193 160 E C -0.417 176.226 176.600 0.073 0.000 0.988 160 E CA 1.259 57.688 56.400 0.048 0.000 0.804 160 E CB 0.028 29.752 29.700 0.040 0.000 0.745 160 E HN 0.523 nan 8.360 nan 0.000 0.458 161 D N -1.173 119.277 120.400 0.082 0.000 2.352 161 D HA 0.014 4.643 4.640 -0.018 0.000 0.236 161 D C 0.288 176.703 176.300 0.193 0.000 1.148 161 D CA -0.078 53.989 54.000 0.112 0.000 0.844 161 D CB -0.074 40.777 40.800 0.085 0.000 0.933 161 D HN 0.144 nan 8.370 nan 0.000 0.507 162 C N 0.344 119.750 119.300 0.177 0.000 4.497 162 C HA -0.200 4.249 4.460 -0.018 0.000 0.268 162 C C 0.188 175.266 174.990 0.147 0.000 1.343 162 C CA -0.019 59.130 59.018 0.219 0.000 1.742 162 C CB -2.272 25.713 27.740 0.409 0.000 1.450 162 C HN 0.529 nan 8.230 nan 0.000 0.733 163 E N 0.271 120.538 120.200 0.112 0.000 2.316 163 E HA 0.449 4.788 4.350 -0.018 0.000 0.275 163 E C -0.065 176.491 176.600 -0.074 0.000 1.029 163 E CA 0.091 56.494 56.400 0.005 0.000 0.871 163 E CB 0.978 30.703 29.700 0.042 0.000 1.022 163 E HN 0.626 nan 8.360 nan 0.000 0.418 164 L N 2.908 124.039 121.223 -0.153 0.000 2.346 164 L HA 0.476 4.805 4.340 -0.018 0.000 0.274 164 L C -1.098 175.717 176.870 -0.092 0.000 1.007 164 L CA -0.610 54.153 54.840 -0.129 0.000 0.818 164 L CB 1.091 43.038 42.059 -0.186 0.000 1.284 164 L HN 0.393 nan 8.230 nan 0.000 0.424 165 K N 5.338 125.711 120.400 -0.046 0.000 2.371 165 K HA 0.531 4.840 4.320 -0.018 0.000 0.251 165 K C -1.259 175.359 176.600 0.030 0.000 0.934 165 K CA -0.670 55.617 56.287 -0.000 0.000 0.798 165 K CB 2.564 35.083 32.500 0.031 0.000 1.204 165 K HN 0.511 nan 8.250 nan 0.000 0.427 166 I N 4.502 125.117 120.570 0.074 0.000 2.371 166 I HA 0.227 4.387 4.170 -0.018 0.000 0.290 166 I C -0.081 176.212 176.117 0.294 0.000 1.028 166 I CA -0.481 60.914 61.300 0.157 0.000 1.345 166 I CB 0.385 38.483 38.000 0.163 0.000 1.407 166 I HN 0.267 nan 8.210 nan 0.000 0.501 167 L N 4.739 126.099 121.223 0.229 0.000 2.286 167 L HA 0.538 4.868 4.340 -0.018 0.000 0.265 167 L C 0.118 177.010 176.870 0.036 0.000 1.012 167 L CA -0.837 54.062 54.840 0.099 0.000 0.818 167 L CB 1.193 43.262 42.059 0.017 0.000 1.337 167 L HN 0.577 nan 8.230 nan 0.000 0.438 168 D N 0.070 120.284 120.400 -0.310 0.000 3.076 168 D HA -0.193 4.436 4.640 -0.018 0.000 0.218 168 D C -0.238 175.750 176.300 -0.520 0.000 1.156 168 D CA 0.933 54.753 54.000 -0.300 0.000 0.921 168 D CB -1.213 39.562 40.800 -0.042 0.000 1.113 168 D HN 0.410 nan 8.370 nan 0.000 0.418 169 F N -1.009 118.645 119.950 -0.493 0.000 2.563 169 F HA 0.433 4.949 4.527 -0.019 0.000 0.363 169 F C 1.792 177.388 175.800 -0.341 0.000 1.123 169 F CA -0.004 57.537 58.000 -0.765 0.000 1.307 169 F CB 0.336 39.094 39.000 -0.403 0.000 1.115 169 F HN 0.017 nan 8.300 nan 0.000 0.592 170 G N 2.543 111.294 108.800 -0.082 0.000 2.184 170 G HA2 -0.316 3.633 3.960 -0.018 0.000 0.264 170 G HA3 -0.316 3.633 3.960 -0.018 0.000 0.264 170 G C 0.408 175.292 174.900 -0.027 0.000 0.975 170 G CA 0.500 45.610 45.100 0.017 0.000 0.642 170 G HN 1.328 nan 8.290 nan 0.000 0.536 171 L N -1.918 119.250 121.223 -0.092 0.000 3.086 171 L HA 0.833 5.162 4.340 -0.018 0.000 0.274 171 L C 0.971 177.771 176.870 -0.117 0.000 1.184 171 L CA 0.500 55.266 54.840 -0.123 0.000 1.002 171 L CB 0.294 42.238 42.059 -0.192 0.000 1.383 171 L HN 0.550 nan 8.230 nan 0.000 0.582 172 A N 1.418 124.223 122.820 -0.025 0.000 2.450 172 A HA 0.537 4.846 4.320 -0.018 0.000 0.255 172 A C 0.017 177.563 177.584 -0.063 0.000 1.096 172 A CA -0.102 51.935 52.037 -0.000 0.000 0.778 172 A CB 0.280 19.361 19.000 0.135 0.000 1.031 172 A HN 0.460 nan 8.150 nan 0.000 0.494 173 R N 1.586 121.974 120.500 -0.186 0.000 2.687 173 R HA 0.278 4.607 4.340 -0.018 0.000 0.264 173 R C -1.249 174.967 176.300 -0.140 0.000 1.715 173 R CA -0.253 55.774 56.100 -0.121 0.000 1.633 173 R CB -0.216 30.005 30.300 -0.131 0.000 1.353 173 R HN 0.961 nan 8.270 nan 0.000 0.653 174 H N -0.506 118.575 119.070 0.019 0.000 2.629 174 H HA 0.227 4.772 4.556 -0.019 0.000 0.357 174 H C 0.799 176.133 175.328 0.010 0.000 1.121 174 H CA 0.720 56.779 56.048 0.018 0.000 1.406 174 H CB 0.972 30.741 29.762 0.011 0.000 1.456 174 H HN 0.450 nan 8.280 nan 0.000 0.579 175 T N -0.769 113.865 114.554 0.133 0.000 2.788 175 T HA 0.010 4.349 4.350 -0.018 0.000 0.287 175 T C 0.924 175.673 174.700 0.081 0.000 1.007 175 T CA -0.842 61.304 62.100 0.078 0.000 1.005 175 T CB 0.833 69.732 68.868 0.051 0.000 1.012 175 T HN 0.494 nan 8.240 nan 0.000 0.530 176 D N 0.242 120.673 120.400 0.053 0.000 2.123 176 D HA -0.112 4.517 4.640 -0.018 0.000 0.196 176 D C 1.666 177.996 176.300 0.050 0.000 0.992 176 D CA 1.470 55.498 54.000 0.047 0.000 0.833 176 D CB -0.400 40.411 40.800 0.018 0.000 0.954 176 D HN 0.793 nan 8.370 nan 0.000 0.455 177 D N 0.603 121.027 120.400 0.039 0.000 2.144 177 D HA -0.127 4.502 4.640 -0.018 0.000 0.199 177 D C 1.673 177.988 176.300 0.026 0.000 0.984 177 D CA 0.903 54.922 54.000 0.032 0.000 0.834 177 D CB 0.089 40.904 40.800 0.025 0.000 0.955 177 D HN 0.201 nan 8.370 nan 0.000 0.465 178 E N -1.080 119.141 120.200 0.034 0.000 2.268 178 E HA -0.069 4.270 4.350 -0.018 0.000 0.195 178 E C 1.360 177.919 176.600 -0.068 0.000 0.995 178 E CA 0.476 56.882 56.400 0.010 0.000 0.836 178 E CB 0.111 29.871 29.700 0.100 0.000 0.763 178 E HN 0.360 nan 8.360 nan 0.000 0.491 179 M N 0.378 119.960 119.600 -0.031 0.000 2.428 179 M HA 0.085 4.554 4.480 -0.018 0.000 0.239 179 M C 0.208 176.508 176.300 0.001 0.000 1.121 179 M CA 0.557 55.817 55.300 -0.068 0.000 1.019 179 M CB 0.294 32.900 32.600 0.010 0.000 1.485 179 M HN -0.182 nan 8.290 nan 0.000 0.484 180 T N 1.008 115.589 114.554 0.045 0.000 2.806 180 T HA 0.591 4.930 4.350 -0.018 0.000 0.290 180 T C 0.748 175.476 174.700 0.046 0.000 0.966 180 T CA 0.435 62.593 62.100 0.096 0.000 1.060 180 T CB 1.560 70.477 68.868 0.082 0.000 0.927 180 T HN 0.627 nan 8.240 nan 0.000 0.485 181 G N 1.925 110.778 108.800 0.089 0.000 2.545 181 G HA2 -0.221 3.728 3.960 -0.018 0.000 0.216 181 G HA3 -0.221 3.728 3.960 -0.018 0.000 0.216 181 G C -0.783 174.218 174.900 0.168 0.000 1.314 181 G CA -0.639 44.534 45.100 0.122 0.000 0.906 181 G HN 0.756 nan 8.290 nan 0.000 0.563 182 Y N 1.725 122.081 120.300 0.094 0.000 2.570 182 Y HA 0.477 5.016 4.550 -0.019 0.000 0.336 182 Y C 0.828 176.752 175.900 0.040 0.000 1.284 182 Y CA 0.007 58.242 58.100 0.226 0.000 1.761 182 Y CB -0.185 38.416 38.460 0.236 0.000 1.724 182 Y HN 1.058 nan 8.280 nan 0.000 0.455 183 V N 1.302 120.922 119.914 -0.490 0.000 2.638 183 V HA 0.722 4.831 4.120 -0.018 0.000 0.306 183 V C 0.614 175.646 176.094 -1.770 0.000 1.052 183 V CA -0.381 61.391 62.300 -0.881 0.000 0.885 183 V CB 1.067 32.624 31.823 -0.444 0.000 0.999 183 V HN 0.511 nan 8.190 nan 0.000 0.424 184 A N 2.816 124.602 122.820 -1.724 0.000 2.070 184 A HA -0.065 4.244 4.320 -0.018 0.000 0.220 184 A C 2.098 179.357 177.584 -0.542 0.000 1.159 184 A CA 2.235 53.498 52.037 -1.289 0.000 0.656 184 A CB -0.861 17.829 19.000 -0.516 0.000 0.800 184 A HN 1.530 nan 8.150 nan 0.000 0.453 185 T N -2.899 111.342 114.554 -0.522 0.000 2.929 185 T HA -0.132 4.207 4.350 -0.018 0.000 0.271 185 T C 1.768 176.274 174.700 -0.322 0.000 1.085 185 T CA 1.488 63.359 62.100 -0.381 0.000 1.125 185 T CB -0.175 68.419 68.868 -0.456 0.000 0.874 185 T HN 0.530 nan 8.240 nan 0.000 0.494 186 R N -1.522 118.752 120.500 -0.378 0.000 2.344 186 R HA 0.161 4.490 4.340 -0.018 0.000 0.209 186 R C 1.466 177.736 176.300 -0.049 0.000 0.886 186 R CA -0.160 55.794 56.100 -0.243 0.000 1.040 186 R CB 0.144 30.247 30.300 -0.329 0.000 1.114 186 R HN 0.366 nan 8.270 nan 0.000 0.547 187 W N 0.155 121.350 121.300 -0.177 0.000 2.421 187 W HA -0.114 4.534 4.660 -0.020 0.000 0.270 187 W C 0.726 177.029 176.519 -0.360 0.000 1.233 187 W CA 0.694 57.840 57.345 -0.331 0.000 1.226 187 W CB -0.566 28.551 29.460 -0.571 0.000 1.121 187 W HN 0.160 nan 8.180 nan 0.000 0.579 188 Y N -0.625 119.824 120.300 0.249 0.000 2.458 188 Y HA 0.249 4.788 4.550 -0.018 0.000 0.256 188 Y C 1.049 177.102 175.900 0.254 0.000 1.159 188 Y CA -0.322 57.919 58.100 0.235 0.000 1.261 188 Y CB -0.294 38.238 38.460 0.120 0.000 1.119 188 Y HN -0.371 nan 8.280 nan 0.000 0.524 189 R N 1.235 121.878 120.500 0.239 0.000 2.357 189 R HA 0.545 4.874 4.340 -0.018 0.000 0.296 189 R C 0.202 176.454 176.300 -0.080 0.000 1.052 189 R CA -0.452 55.693 56.100 0.074 0.000 0.988 189 R CB 0.836 31.099 30.300 -0.062 0.000 1.025 189 R HN 0.142 nan 8.270 nan 0.000 0.469 190 A N 5.215 127.874 122.820 -0.268 0.000 2.511 190 A HA 0.137 4.446 4.320 -0.018 0.000 0.242 190 A C -1.331 175.763 177.584 -0.816 0.000 1.069 190 A CA -1.208 50.301 52.037 -0.878 0.000 0.763 190 A CB 0.026 18.711 19.000 -0.524 0.000 1.001 190 A HN 0.566 nan 8.150 nan 0.000 0.498 191 P HA -0.261 nan 4.420 nan 0.000 0.216 191 P C 1.178 177.746 177.300 -1.221 0.000 1.153 191 P CA 1.809 64.284 63.100 -1.042 0.000 0.858 191 P CB 0.007 31.029 31.700 -1.130 0.000 0.789 192 E N 0.836 120.433 120.200 -1.006 0.000 2.204 192 E HA -0.168 4.172 4.350 -0.018 0.000 0.195 192 E C 2.086 178.463 176.600 -0.372 0.000 0.990 192 E CA 1.188 57.197 56.400 -0.651 0.000 0.821 192 E CB -1.088 28.536 29.700 -0.126 0.000 0.750 192 E HN 0.438 nan 8.360 nan 0.000 0.477 193 I N -2.499 117.854 120.570 -0.363 0.000 3.265 193 I HA 0.102 4.261 4.170 -0.018 0.000 0.282 193 I C 2.594 178.579 176.117 -0.220 0.000 1.207 193 I CA 0.151 61.302 61.300 -0.249 0.000 1.449 193 I CB -0.076 37.711 38.000 -0.355 0.000 1.121 193 I HN -0.057 nan 8.210 nan 0.000 0.442 194 M N 0.989 120.411 119.600 -0.296 0.000 2.175 194 M HA -0.025 4.444 4.480 -0.018 0.000 0.264 194 M C 1.063 177.314 176.300 -0.082 0.000 1.063 194 M CA 1.905 57.094 55.300 -0.184 0.000 1.119 194 M CB 0.136 32.584 32.600 -0.252 0.000 1.377 194 M HN 0.357 nan 8.290 nan 0.000 0.415 195 L N -0.192 120.885 121.223 -0.244 0.000 3.014 195 L HA 0.273 4.602 4.340 -0.018 0.000 0.263 195 L C -0.316 176.544 176.870 -0.018 0.000 1.207 195 L CA -0.296 54.472 54.840 -0.121 0.000 1.017 195 L CB -0.218 41.774 42.059 -0.111 0.000 1.360 195 L HN 0.344 nan 8.230 nan 0.000 0.560 196 N N -0.780 117.895 118.700 -0.043 0.000 2.705 196 N HA -0.249 4.480 4.740 -0.018 0.000 0.255 196 N C 0.399 176.045 175.510 0.226 0.000 1.008 196 N CA 0.318 53.420 53.050 0.086 0.000 0.742 196 N CB -0.677 37.866 38.487 0.094 0.000 0.906 196 N HN 0.406 nan 8.380 nan 0.000 0.541 197 W N -0.036 121.281 121.300 0.028 0.000 2.388 197 W HA 0.072 4.736 4.660 0.007 0.000 0.294 197 W C 1.401 177.942 176.519 0.036 0.000 1.212 197 W CA 0.905 58.263 57.345 0.022 0.000 1.271 197 W CB -0.361 29.097 29.460 -0.004 0.000 1.126 197 W HN 0.429 nan 8.180 nan 0.000 0.535 198 M N -1.570 118.198 119.600 0.280 0.000 2.949 198 M HA 0.259 4.728 4.480 -0.018 0.000 0.270 198 M C -0.392 176.010 176.300 0.169 0.000 1.221 198 M CA -0.979 54.440 55.300 0.199 0.000 0.818 198 M CB 1.801 34.493 32.600 0.154 0.000 1.635 198 M HN -0.043 nan 8.290 nan 0.000 0.492 199 H N 1.349 120.449 119.070 0.051 0.000 2.899 199 H HA 0.301 4.843 4.556 -0.024 0.000 0.303 199 H C -1.634 173.679 175.328 -0.025 0.000 1.042 199 H CA -0.049 55.971 56.048 -0.046 0.000 1.479 199 H CB -0.313 29.394 29.762 -0.092 0.000 1.493 199 H HN 0.696 nan 8.280 nan 0.000 0.534 200 Y N 3.262 123.507 120.300 -0.092 0.000 2.326 200 Y HA 0.376 4.914 4.550 -0.020 0.000 0.324 200 Y C -0.291 175.538 175.900 -0.118 0.000 1.291 200 Y CA -1.130 56.891 58.100 -0.131 0.000 1.348 200 Y CB 0.531 38.954 38.460 -0.062 0.000 1.294 200 Y HN 0.751 nan 8.280 nan 0.000 0.525 201 N N -0.734 118.036 118.700 0.116 0.000 3.379 201 N HA 0.158 4.887 4.740 -0.018 0.000 0.350 201 N C 0.350 175.894 175.510 0.057 0.000 1.553 201 N CA -0.473 52.609 53.050 0.052 0.000 0.712 201 N CB 0.081 38.544 38.487 -0.039 0.000 1.880 201 N HN 0.749 nan 8.380 nan 0.000 0.648 202 Q N -1.141 118.601 119.800 -0.097 0.000 2.291 202 Q HA -0.101 4.228 4.340 -0.018 0.000 0.205 202 Q C 0.783 176.692 176.000 -0.151 0.000 0.970 202 Q CA 1.856 57.465 55.803 -0.324 0.000 0.876 202 Q CB -0.812 27.420 28.738 -0.844 0.000 0.935 202 Q HN 0.793 nan 8.270 nan 0.000 0.455 203 T N -1.995 112.544 114.554 -0.025 0.000 2.977 203 T HA -0.067 4.272 4.350 -0.018 0.000 0.271 203 T C 1.819 176.596 174.700 0.128 0.000 1.105 203 T CA 0.868 63.013 62.100 0.075 0.000 1.116 203 T CB -0.401 68.508 68.868 0.068 0.000 0.878 203 T HN 0.133 nan 8.240 nan 0.000 0.509 204 V N 2.278 122.246 119.914 0.090 0.000 2.407 204 V HA -0.162 3.947 4.120 -0.018 0.000 0.248 204 V C 2.448 178.637 176.094 0.158 0.000 1.055 204 V CA 2.145 64.492 62.300 0.079 0.000 1.049 204 V CB -0.548 31.262 31.823 -0.022 0.000 0.662 204 V HN 0.514 nan 8.190 nan 0.000 0.455 205 D N -0.321 120.192 120.400 0.187 0.000 2.183 205 D HA -0.070 4.559 4.640 -0.018 0.000 0.203 205 D C 2.066 178.478 176.300 0.186 0.000 0.969 205 D CA 0.844 54.967 54.000 0.204 0.000 0.842 205 D CB -0.057 40.931 40.800 0.313 0.000 0.957 205 D HN 0.298 nan 8.370 nan 0.000 0.484 206 I N 0.356 121.057 120.570 0.219 0.000 2.315 206 I HA -0.199 3.960 4.170 -0.018 0.000 0.248 206 I C 2.355 178.582 176.117 0.184 0.000 1.117 206 I CA 0.626 62.029 61.300 0.172 0.000 1.404 206 I CB -0.950 37.153 38.000 0.170 0.000 1.071 206 I HN 0.262 nan 8.210 nan 0.000 0.419 207 W N 2.305 123.651 121.300 0.077 0.000 2.335 207 W HA -0.235 4.416 4.660 -0.014 0.000 0.311 207 W C 2.513 179.100 176.519 0.114 0.000 1.213 207 W CA 1.894 59.294 57.345 0.092 0.000 1.274 207 W CB -0.262 29.237 29.460 0.065 0.000 1.148 207 W HN 0.113 nan 8.180 nan 0.000 0.498 208 S N 0.799 116.689 115.700 0.317 0.000 2.370 208 S HA -0.198 4.261 4.470 -0.018 0.000 0.226 208 S C 1.848 176.505 174.600 0.096 0.000 1.033 208 S CA 1.738 60.076 58.200 0.230 0.000 1.011 208 S CB -0.828 62.471 63.200 0.164 0.000 0.852 208 S HN 0.136 nan 8.310 nan 0.000 0.457 209 V N 1.850 121.788 119.914 0.040 0.000 2.343 209 V HA -0.150 3.959 4.120 -0.018 0.000 0.247 209 V C 2.682 178.755 176.094 -0.035 0.000 1.051 209 V CA 1.922 64.218 62.300 -0.006 0.000 1.036 209 V CB -1.612 30.206 31.823 -0.008 0.000 0.654 209 V HN 0.588 nan 8.190 nan 0.000 0.451 210 G N -1.023 107.724 108.800 -0.088 0.000 2.440 210 G HA2 -0.287 3.662 3.960 -0.018 0.000 0.218 210 G HA3 -0.287 3.662 3.960 -0.018 0.000 0.218 210 G C 1.735 176.521 174.900 -0.190 0.000 1.154 210 G CA 1.415 46.408 45.100 -0.178 0.000 0.767 210 G HN 0.541 nan 8.290 nan 0.000 0.552 211 C N 0.250 119.457 119.300 -0.155 0.000 2.429 211 C HA 0.044 4.493 4.460 -0.018 0.000 0.277 211 C C 2.851 177.885 174.990 0.074 0.000 1.262 211 C CA 0.544 59.528 59.018 -0.056 0.000 1.733 211 C CB -1.005 26.808 27.740 0.122 0.000 2.010 211 C HN 0.477 nan 8.230 nan 0.000 0.483 212 I N 0.362 121.006 120.570 0.122 0.000 2.202 212 I HA -0.277 3.883 4.170 -0.018 0.000 0.242 212 I C 2.666 178.792 176.117 0.016 0.000 1.091 212 I CA 1.711 63.060 61.300 0.082 0.000 1.368 212 I CB -0.473 37.518 38.000 -0.016 0.000 1.058 212 I HN 0.358 nan 8.210 nan 0.000 0.410 213 M N 0.774 120.359 119.600 -0.025 0.000 2.080 213 M HA -0.258 4.211 4.480 -0.018 0.000 0.260 213 M C 2.459 178.697 176.300 -0.103 0.000 1.068 213 M CA 2.346 57.617 55.300 -0.048 0.000 1.109 213 M CB -0.169 32.388 32.600 -0.071 0.000 1.342 213 M HN 0.282 nan 8.290 nan 0.000 0.405 214 A N -0.044 122.674 122.820 -0.169 0.000 1.883 214 A HA -0.281 4.028 4.320 -0.018 0.000 0.217 214 A C 1.943 179.503 177.584 -0.040 0.000 1.186 214 A CA 2.252 54.179 52.037 -0.183 0.000 0.624 214 A CB -1.074 17.827 19.000 -0.165 0.000 0.822 214 A HN 0.735 nan 8.150 nan 0.000 0.444 215 E N -0.230 119.958 120.200 -0.020 0.000 2.077 215 E HA -0.165 4.174 4.350 -0.018 0.000 0.193 215 E C 1.924 178.537 176.600 0.022 0.000 0.989 215 E CA 1.154 57.563 56.400 0.015 0.000 0.800 215 E CB -0.219 29.530 29.700 0.082 0.000 0.746 215 E HN 0.655 nan 8.360 nan 0.000 0.452 216 L N 0.364 121.599 121.223 0.019 0.000 2.083 216 L HA -0.179 4.150 4.340 -0.018 0.000 0.209 216 L C 2.485 179.375 176.870 0.033 0.000 1.083 216 L CA 0.755 55.611 54.840 0.027 0.000 0.752 216 L CB -0.349 41.732 42.059 0.037 0.000 0.899 216 L HN 0.256 nan 8.230 nan 0.000 0.433 217 L N -0.595 120.638 121.223 0.017 0.000 2.109 217 L HA -0.117 4.213 4.340 -0.018 0.000 0.207 217 L C 2.559 179.458 176.870 0.049 0.000 1.086 217 L CA 1.719 56.575 54.840 0.027 0.000 0.760 217 L CB -0.521 41.520 42.059 -0.031 0.000 0.910 217 L HN 0.432 nan 8.230 nan 0.000 0.437 218 T N -5.325 109.260 114.554 0.051 0.000 2.990 218 T HA 0.246 4.585 4.350 -0.018 0.000 0.249 218 T C 1.507 176.217 174.700 0.016 0.000 1.039 218 T CA 0.491 62.619 62.100 0.046 0.000 1.036 218 T CB 0.784 69.685 68.868 0.055 0.000 0.994 218 T HN 0.356 nan 8.240 nan 0.000 0.489 219 G N 2.052 110.860 108.800 0.015 0.000 2.162 219 G HA2 -0.219 3.730 3.960 -0.018 0.000 0.260 219 G HA3 -0.219 3.730 3.960 -0.018 0.000 0.260 219 G C 0.045 174.943 174.900 -0.004 0.000 0.976 219 G CA -0.064 45.041 45.100 0.009 0.000 0.655 219 G HN 0.650 nan 8.290 nan 0.000 0.533 220 R N 0.369 120.855 120.500 -0.023 0.000 2.670 220 R HA 0.525 4.854 4.340 -0.018 0.000 0.289 220 R C -0.035 176.205 176.300 -0.100 0.000 0.965 220 R CA -0.470 55.591 56.100 -0.064 0.000 0.899 220 R CB 0.894 31.138 30.300 -0.093 0.000 1.173 220 R HN 0.143 nan 8.270 nan 0.000 0.456 221 T N 3.175 117.639 114.554 -0.150 0.000 2.908 221 T HA -0.029 4.310 4.350 -0.018 0.000 0.301 221 T C 1.630 176.114 174.700 -0.360 0.000 1.019 221 T CA -0.126 61.820 62.100 -0.256 0.000 1.152 221 T CB 0.505 69.095 68.868 -0.464 0.000 0.966 221 T HN 0.346 nan 8.240 nan 0.000 0.540 222 L N 2.914 123.881 121.223 -0.426 0.000 2.005 222 L HA 0.190 4.519 4.340 -0.018 0.000 0.207 222 L C 0.445 176.822 176.870 -0.821 0.000 1.072 222 L CA 1.783 56.218 54.840 -0.676 0.000 0.744 222 L CB -0.192 41.343 42.059 -0.873 0.000 0.895 222 L HN 0.646 nan 8.230 nan 0.000 0.433 223 F N 0.847 120.626 119.950 -0.286 0.000 2.471 223 F HA 0.400 4.918 4.527 -0.015 0.000 0.318 223 F C -2.097 173.373 175.800 -0.551 0.000 1.308 223 F CA -2.660 55.177 58.000 -0.272 0.000 1.162 223 F CB -0.039 38.910 39.000 -0.085 0.000 1.383 223 F HN 0.033 nan 8.300 nan 0.000 0.552 224 P HA 0.158 nan 4.420 nan 0.000 0.231 224 P C 0.654 177.667 177.300 -0.478 0.000 1.811 224 P CA 0.201 62.427 63.100 -1.457 0.000 1.051 224 P CB 0.379 31.289 31.700 -1.316 0.000 1.951 225 G N 1.375 110.099 108.800 -0.127 0.000 2.491 225 G HA2 0.197 4.146 3.960 -0.018 0.000 0.242 225 G HA3 0.197 4.146 3.960 -0.018 0.000 0.242 225 G C 1.146 176.291 174.900 0.408 0.000 1.266 225 G CA -0.186 45.018 45.100 0.173 0.000 0.844 225 G HN 0.344 nan 8.290 nan 0.000 0.571 226 T N -1.895 112.861 114.554 0.337 0.000 3.113 226 T HA 0.195 4.534 4.350 -0.018 0.000 0.256 226 T C 0.386 175.233 174.700 0.245 0.000 1.131 226 T CA 0.789 63.103 62.100 0.357 0.000 1.074 226 T CB -0.359 68.622 68.868 0.187 0.000 0.944 226 T HN 0.796 nan 8.240 nan 0.000 0.516 227 D N -1.936 118.582 120.400 0.196 0.000 2.764 227 D HA 0.230 4.859 4.640 -0.018 0.000 0.293 227 D C 0.010 176.394 176.300 0.140 0.000 1.287 227 D CA -0.881 53.220 54.000 0.169 0.000 0.768 227 D CB 0.138 41.034 40.800 0.159 0.000 1.288 227 D HN -0.094 nan 8.370 nan 0.000 0.426 228 H N -0.373 118.717 119.070 0.033 0.000 2.353 228 H HA -0.059 4.485 4.556 -0.019 0.000 0.298 228 H C 1.579 176.914 175.328 0.011 0.000 1.103 228 H CA 1.918 57.967 56.048 0.002 0.000 1.293 228 H CB -0.079 29.663 29.762 -0.034 0.000 1.372 228 H HN 0.348 nan 8.280 nan 0.000 0.501 229 I N 0.129 120.789 120.570 0.150 0.000 2.286 229 I HA -0.163 3.996 4.170 -0.018 0.000 0.245 229 I C 2.070 178.261 176.117 0.123 0.000 1.104 229 I CA 1.273 62.643 61.300 0.118 0.000 1.397 229 I CB -0.958 37.081 38.000 0.066 0.000 1.072 229 I HN 0.266 nan 8.210 nan 0.000 0.417 230 D N 0.619 121.085 120.400 0.109 0.000 2.144 230 D HA -0.263 4.366 4.640 -0.018 0.000 0.199 230 D C 2.254 178.605 176.300 0.085 0.000 0.984 230 D CA 1.328 55.386 54.000 0.098 0.000 0.834 230 D CB 0.067 40.928 40.800 0.102 0.000 0.955 230 D HN 0.312 nan 8.370 nan 0.000 0.465 231 Q N -0.742 119.105 119.800 0.079 0.000 2.079 231 Q HA -0.143 4.186 4.340 -0.018 0.000 0.200 231 Q C 2.174 178.160 176.000 -0.023 0.000 0.974 231 Q CA 0.955 56.784 55.803 0.044 0.000 0.840 231 Q CB -0.191 28.571 28.738 0.041 0.000 0.898 231 Q HN 0.363 nan 8.270 nan 0.000 0.430 232 L N 1.185 122.408 121.223 0.001 0.000 2.012 232 L HA -0.208 4.121 4.340 -0.018 0.000 0.210 232 L C 1.910 178.798 176.870 0.029 0.000 1.073 232 L CA 1.936 56.776 54.840 0.000 0.000 0.748 232 L CB -0.304 41.822 42.059 0.113 0.000 0.891 232 L HN 0.073 nan 8.230 nan 0.000 0.431 233 K N -1.072 119.372 120.400 0.072 0.000 2.057 233 K HA -0.173 4.136 4.320 -0.018 0.000 0.207 233 K C 1.985 178.618 176.600 0.054 0.000 1.049 233 K CA 1.345 57.674 56.287 0.070 0.000 0.931 233 K CB -0.340 32.210 32.500 0.083 0.000 0.714 233 K HN 0.184 nan 8.250 nan 0.000 0.440 234 L N 1.123 122.379 121.223 0.056 0.000 2.012 234 L HA -0.181 4.148 4.340 -0.018 0.000 0.210 234 L C 2.103 179.032 176.870 0.099 0.000 1.073 234 L CA 1.604 56.511 54.840 0.111 0.000 0.748 234 L CB -0.519 41.647 42.059 0.177 0.000 0.891 234 L HN 0.175 nan 8.230 nan 0.000 0.431 235 I N -1.290 119.171 120.570 -0.182 0.000 2.142 235 I HA -0.324 3.835 4.170 -0.018 0.000 0.240 235 I C 2.299 178.414 176.117 -0.004 0.000 1.078 235 I CA 1.185 62.242 61.300 -0.403 0.000 1.343 235 I CB -0.290 37.397 38.000 -0.522 0.000 1.046 235 I HN 0.178 nan 8.210 nan 0.000 0.405 236 L N 0.166 121.408 121.223 0.032 0.000 2.141 236 L HA -0.178 4.151 4.340 -0.018 0.000 0.209 236 L C 2.691 179.619 176.870 0.098 0.000 1.094 236 L CA 0.875 55.767 54.840 0.087 0.000 0.763 236 L CB -0.580 41.525 42.059 0.078 0.000 0.908 236 L HN 0.234 nan 8.230 nan 0.000 0.437 237 R N 0.900 121.453 120.500 0.088 0.000 2.081 237 R HA -0.201 4.128 4.340 -0.018 0.000 0.235 237 R C 2.097 178.458 176.300 0.102 0.000 1.131 237 R CA 1.636 57.784 56.100 0.080 0.000 0.960 237 R CB -0.552 29.785 30.300 0.061 0.000 0.856 237 R HN 0.233 nan 8.270 nan 0.000 0.436 238 L N -0.150 121.163 121.223 0.151 0.000 2.049 238 L HA 0.013 4.342 4.340 -0.018 0.000 0.203 238 L C 1.953 178.993 176.870 0.283 0.000 1.074 238 L CA 1.723 56.659 54.840 0.160 0.000 0.749 238 L CB -0.148 42.029 42.059 0.197 0.000 0.907 238 L HN 0.200 nan 8.230 nan 0.000 0.439 239 V N -2.398 117.705 119.914 0.315 0.000 3.650 239 V HA 0.569 4.678 4.120 -0.018 0.000 0.271 239 V C 0.895 177.128 176.094 0.232 0.000 1.281 239 V CA 0.136 62.648 62.300 0.354 0.000 1.120 239 V CB -1.141 30.931 31.823 0.416 0.000 0.856 239 V HN 0.643 nan 8.190 nan 0.000 0.443 240 G N 1.080 109.985 108.800 0.176 0.000 2.712 240 G HA2 -0.040 3.909 3.960 -0.018 0.000 0.686 240 G HA3 -0.040 3.909 3.960 -0.018 0.000 0.686 240 G C -0.244 174.716 174.900 0.101 0.000 1.321 240 G CA -0.292 44.880 45.100 0.119 0.000 0.813 240 G HN 1.346 nan 8.290 nan 0.000 0.599 241 T N 0.286 114.877 114.554 0.062 0.000 2.898 241 T HA 0.598 4.938 4.350 -0.018 0.000 0.301 241 T C -1.965 172.750 174.700 0.025 0.000 1.049 241 T CA -0.751 61.370 62.100 0.036 0.000 1.095 241 T CB 1.218 70.086 68.868 0.000 0.000 0.976 241 T HN 0.548 nan 8.240 nan 0.000 0.539 242 P HA 0.317 nan 4.420 nan 0.000 0.268 242 P C 0.582 177.862 177.300 -0.033 0.000 1.205 242 P CA -0.128 62.956 63.100 -0.026 0.000 0.771 242 P CB 0.160 31.791 31.700 -0.115 0.000 0.858 243 G N 0.878 109.667 108.800 -0.018 0.000 2.557 243 G HA2 0.379 4.328 3.960 -0.018 0.000 0.292 243 G HA3 0.379 4.328 3.960 -0.018 0.000 0.292 243 G C 1.068 175.947 174.900 -0.036 0.000 1.237 243 G CA -0.051 45.037 45.100 -0.019 0.000 0.978 243 G HN 0.468 nan 8.290 nan 0.000 0.498 244 A N -0.681 122.121 122.820 -0.029 0.000 1.908 244 A HA -0.071 4.238 4.320 -0.018 0.000 0.218 244 A C 2.126 179.690 177.584 -0.033 0.000 1.181 244 A CA 2.325 54.342 52.037 -0.035 0.000 0.627 244 A CB -0.578 18.407 19.000 -0.025 0.000 0.818 244 A HN 0.674 nan 8.150 nan 0.000 0.445 245 E N -0.461 119.726 120.200 -0.020 0.000 2.077 245 E HA -0.173 4.166 4.350 -0.018 0.000 0.193 245 E C 1.763 178.352 176.600 -0.018 0.000 0.989 245 E CA 1.357 57.749 56.400 -0.013 0.000 0.800 245 E CB -0.302 29.397 29.700 -0.001 0.000 0.746 245 E HN 0.463 nan 8.360 nan 0.000 0.452 246 L N -0.164 121.044 121.223 -0.025 0.000 2.179 246 L HA 0.054 4.383 4.340 -0.018 0.000 0.208 246 L C 1.915 178.732 176.870 -0.088 0.000 1.096 246 L CA 1.257 56.076 54.840 -0.035 0.000 0.779 246 L CB -0.306 41.742 42.059 -0.019 0.000 0.922 246 L HN 0.231 nan 8.230 nan 0.000 0.443 247 L N 0.030 121.188 121.223 -0.108 0.000 2.042 247 L HA -0.235 4.094 4.340 -0.018 0.000 0.210 247 L C 2.522 179.323 176.870 -0.115 0.000 1.076 247 L CA 1.872 56.623 54.840 -0.149 0.000 0.749 247 L CB -0.593 41.389 42.059 -0.128 0.000 0.893 247 L HN 0.368 nan 8.230 nan 0.000 0.432 248 K N -0.192 120.167 120.400 -0.069 0.000 2.365 248 K HA -0.125 4.184 4.320 -0.018 0.000 0.199 248 K C 1.654 178.237 176.600 -0.029 0.000 1.045 248 K CA 0.840 57.100 56.287 -0.045 0.000 0.962 248 K CB -0.154 32.330 32.500 -0.028 0.000 0.759 248 K HN 0.306 nan 8.250 nan 0.000 0.469 249 K N 1.074 121.456 120.400 -0.029 0.000 2.366 249 K HA 0.110 4.419 4.320 -0.018 0.000 0.198 249 K C 0.541 177.144 176.600 0.004 0.000 1.044 249 K CA 0.314 56.601 56.287 0.001 0.000 0.973 249 K CB 0.020 32.528 32.500 0.013 0.000 0.767 249 K HN 0.135 nan 8.250 nan 0.000 0.475 250 I N 2.576 123.112 120.570 -0.058 0.000 2.372 250 I HA -0.075 4.084 4.170 -0.018 0.000 0.298 250 I C 1.431 177.529 176.117 -0.031 0.000 1.137 250 I CA -0.186 61.068 61.300 -0.077 0.000 1.314 250 I CB 0.812 38.629 38.000 -0.304 0.000 1.444 250 I HN 0.109 nan 8.210 nan 0.000 0.541 251 S N 2.373 118.095 115.700 0.036 0.000 2.453 251 S HA -0.086 4.374 4.470 -0.018 0.000 0.231 251 S C 1.175 175.796 174.600 0.034 0.000 1.005 251 S CA 0.009 58.232 58.200 0.039 0.000 0.949 251 S CB -0.012 63.230 63.200 0.071 0.000 0.774 251 S HN 0.581 nan 8.310 nan 0.000 0.510 252 S N 1.445 117.175 115.700 0.049 0.000 2.430 252 S HA 0.207 4.666 4.470 -0.018 0.000 0.282 252 S C 0.953 175.560 174.600 0.013 0.000 1.186 252 S CA -0.416 57.815 58.200 0.052 0.000 1.060 252 S CB 0.817 64.083 63.200 0.109 0.000 0.966 252 S HN 0.506 nan 8.310 nan 0.000 0.501 253 E N 4.101 124.308 120.200 0.012 0.000 2.072 253 E HA -0.083 4.256 4.350 -0.018 0.000 0.191 253 E C 1.992 178.597 176.600 0.007 0.000 0.985 253 E CA 1.772 58.172 56.400 -0.001 0.000 0.801 253 E CB -0.456 29.245 29.700 0.002 0.000 0.750 253 E HN 0.627 nan 8.360 nan 0.000 0.452 254 S N -0.963 114.753 115.700 0.027 0.000 2.368 254 S HA -0.099 4.360 4.470 -0.018 0.000 0.225 254 S C 1.955 176.598 174.600 0.072 0.000 1.030 254 S CA 1.301 59.527 58.200 0.044 0.000 0.999 254 S CB -0.454 62.770 63.200 0.040 0.000 0.844 254 S HN 0.446 nan 8.310 nan 0.000 0.459 255 A N 1.703 124.568 122.820 0.074 0.000 1.872 255 A HA -0.007 4.302 4.320 -0.018 0.000 0.214 255 A C 2.163 179.719 177.584 -0.047 0.000 1.187 255 A CA 1.501 53.600 52.037 0.103 0.000 0.614 255 A CB -0.731 18.383 19.000 0.190 0.000 0.826 255 A HN 0.603 nan 8.150 nan 0.000 0.442 256 R N -0.127 120.291 120.500 -0.137 0.000 2.091 256 R HA -0.211 4.118 4.340 -0.018 0.000 0.238 256 R C 2.022 178.257 176.300 -0.109 0.000 1.136 256 R CA 1.984 57.968 56.100 -0.194 0.000 0.959 256 R CB -0.431 29.776 30.300 -0.154 0.000 0.856 256 R HN 0.629 nan 8.270 nan 0.000 0.437 257 N N -0.731 117.948 118.700 -0.034 0.000 2.188 257 N HA -0.229 4.500 4.740 -0.018 0.000 0.184 257 N C 1.669 177.196 175.510 0.029 0.000 1.018 257 N CA 1.252 54.300 53.050 -0.005 0.000 0.858 257 N CB -0.233 38.267 38.487 0.020 0.000 0.989 257 N HN 0.301 nan 8.380 nan 0.000 0.426 258 Y N 0.830 121.110 120.300 -0.033 0.000 2.200 258 Y HA -0.086 4.452 4.550 -0.020 0.000 0.290 258 Y C 1.855 177.744 175.900 -0.018 0.000 1.137 258 Y CA 1.191 59.286 58.100 -0.008 0.000 1.163 258 Y CB -0.279 38.198 38.460 0.028 0.000 0.988 258 Y HN 0.088 nan 8.280 nan 0.000 0.518 259 I N 0.785 121.231 120.570 -0.207 0.000 2.163 259 I HA -0.355 3.804 4.170 -0.018 0.000 0.243 259 I C 2.181 178.138 176.117 -0.266 0.000 1.085 259 I CA 1.712 62.839 61.300 -0.289 0.000 1.347 259 I CB -1.429 36.407 38.000 -0.275 0.000 1.044 259 I HN 0.429 nan 8.210 nan 0.000 0.408 260 Q N 0.167 119.852 119.800 -0.191 0.000 2.364 260 Q HA -0.141 4.188 4.340 -0.018 0.000 0.209 260 Q C 2.158 178.076 176.000 -0.137 0.000 0.977 260 Q CA 1.598 57.317 55.803 -0.140 0.000 0.885 260 Q CB -0.115 28.564 28.738 -0.098 0.000 0.941 260 Q HN 0.616 nan 8.270 nan 0.000 0.464 261 S N -0.399 115.189 115.700 -0.187 0.000 2.496 261 S HA 0.047 4.506 4.470 -0.018 0.000 0.224 261 S C 0.829 175.325 174.600 -0.172 0.000 0.996 261 S CA -0.150 57.958 58.200 -0.155 0.000 0.927 261 S CB -0.070 63.052 63.200 -0.131 0.000 0.774 261 S HN 0.151 nan 8.310 nan 0.000 0.524 262 L N 2.541 123.620 121.223 -0.240 0.000 2.395 262 L HA 0.292 4.621 4.340 -0.018 0.000 0.269 262 L C 0.206 177.016 176.870 -0.101 0.000 1.133 262 L CA -0.579 54.150 54.840 -0.185 0.000 0.812 262 L CB 0.468 42.392 42.059 -0.225 0.000 1.125 262 L HN 0.046 nan 8.230 nan 0.000 0.452 263 T N 2.438 116.954 114.554 -0.062 0.000 2.867 263 T HA 0.040 4.379 4.350 -0.018 0.000 0.297 263 T C 0.149 174.831 174.700 -0.030 0.000 0.989 263 T CA -0.248 61.830 62.100 -0.037 0.000 1.159 263 T CB 0.126 68.982 68.868 -0.019 0.000 0.928 263 T HN 0.467 nan 8.240 nan 0.000 0.538 264 Q N 2.854 122.638 119.800 -0.026 0.000 2.364 264 Q HA 0.399 4.728 4.340 -0.018 0.000 0.267 264 Q C -0.240 175.760 176.000 0.000 0.000 0.999 264 Q CA 0.327 56.120 55.803 -0.016 0.000 0.886 264 Q CB 0.586 29.314 28.738 -0.017 0.000 1.243 264 Q HN 0.582 nan 8.270 nan 0.000 0.415 265 M N 3.298 122.906 119.600 0.012 0.000 2.446 265 M HA 0.453 4.922 4.480 -0.018 0.000 0.294 265 M C -2.420 173.904 176.300 0.040 0.000 1.158 265 M CA -2.134 53.182 55.300 0.026 0.000 0.899 265 M CB 2.427 35.048 32.600 0.034 0.000 1.687 265 M HN 0.423 nan 8.290 nan 0.000 0.455 266 P HA 0.181 nan 4.420 nan 0.000 0.276 266 P C -1.296 176.054 177.300 0.083 0.000 1.244 266 P CA -0.536 62.597 63.100 0.055 0.000 0.801 266 P CB 0.741 32.468 31.700 0.045 0.000 1.006 267 K N 2.314 122.775 120.400 0.101 0.000 2.484 267 K HA 0.083 4.392 4.320 -0.018 0.000 0.280 267 K C 0.347 177.047 176.600 0.167 0.000 1.013 267 K CA 0.037 56.419 56.287 0.157 0.000 1.029 267 K CB 0.024 32.609 32.500 0.142 0.000 0.902 267 K HN 0.428 nan 8.250 nan 0.000 0.481 268 M N 2.817 122.547 119.600 0.217 0.000 2.226 268 M HA -0.020 4.449 4.480 -0.018 0.000 0.324 268 M C 0.681 177.148 176.300 0.279 0.000 1.112 268 M CA -0.130 55.278 55.300 0.179 0.000 1.176 268 M CB 0.316 32.969 32.600 0.088 0.000 1.430 268 M HN 0.569 nan 8.290 nan 0.000 0.462 269 N N 1.192 120.003 118.700 0.185 0.000 2.405 269 N HA 0.044 4.773 4.740 -0.018 0.000 0.260 269 N C -0.042 175.631 175.510 0.273 0.000 1.152 269 N CA 0.198 53.372 53.050 0.206 0.000 0.948 269 N CB 0.324 38.875 38.487 0.106 0.000 1.111 269 N HN 0.431 nan 8.380 nan 0.000 0.485 270 F N 2.313 122.303 119.950 0.066 0.000 2.365 270 F HA 0.017 4.533 4.527 -0.019 0.000 0.300 270 F C 2.200 178.092 175.800 0.152 0.000 1.090 270 F CA 0.647 58.732 58.000 0.143 0.000 1.408 270 F CB -0.566 38.557 39.000 0.206 0.000 1.060 270 F HN 0.671 nan 8.300 nan 0.000 0.534 271 A N -0.205 122.769 122.820 0.258 0.000 2.014 271 A HA -0.151 4.158 4.320 -0.018 0.000 0.218 271 A C 1.828 179.458 177.584 0.075 0.000 1.163 271 A CA 1.514 53.643 52.037 0.153 0.000 0.652 271 A CB -0.877 18.187 19.000 0.106 0.000 0.808 271 A HN 0.460 nan 8.150 nan 0.000 0.449 272 N N -0.949 117.776 118.700 0.041 0.000 2.412 272 N HA 0.090 4.819 4.740 -0.018 0.000 0.184 272 N C 1.071 176.513 175.510 -0.113 0.000 1.101 272 N CA 0.444 53.481 53.050 -0.022 0.000 0.881 272 N CB 0.450 38.930 38.487 -0.013 0.000 0.969 272 N HN 0.281 nan 8.380 nan 0.000 0.459 273 V N -0.251 119.544 119.914 -0.199 0.000 2.521 273 V HA 0.065 4.175 4.120 -0.018 0.000 0.239 273 V C 0.081 175.816 176.094 -0.599 0.000 1.053 273 V CA 0.918 62.912 62.300 -0.510 0.000 1.073 273 V CB -0.103 31.207 31.823 -0.854 0.000 0.746 273 V HN 0.112 nan 8.190 nan 0.000 0.476 274 F N 1.349 121.237 119.950 -0.103 0.000 2.640 274 F HA 0.463 4.979 4.527 -0.019 0.000 0.331 274 F C 0.365 176.138 175.800 -0.044 0.000 1.200 274 F CA -0.511 57.439 58.000 -0.083 0.000 1.278 274 F CB -0.824 38.126 39.000 -0.083 0.000 1.571 274 F HN -0.010 nan 8.300 nan 0.000 0.576 275 I N 1.442 122.034 120.570 0.036 0.000 2.683 275 I HA 0.187 4.346 4.170 -0.018 0.000 0.286 275 I C 1.412 177.556 176.117 0.045 0.000 1.175 275 I CA 0.623 61.941 61.300 0.030 0.000 1.429 275 I CB 0.110 38.105 38.000 -0.009 0.000 1.371 275 I HN 0.742 nan 8.210 nan 0.000 0.569 276 G N 4.100 112.927 108.800 0.045 0.000 2.179 276 G HA2 -0.206 3.744 3.960 -0.018 0.000 0.260 276 G HA3 -0.206 3.744 3.960 -0.018 0.000 0.260 276 G C 0.299 175.229 174.900 0.050 0.000 0.977 276 G CA -0.015 45.109 45.100 0.041 0.000 0.641 276 G HN 0.998 nan 8.290 nan 0.000 0.533 277 A N -0.151 122.707 122.820 0.064 0.000 2.302 277 A HA 0.638 4.947 4.320 -0.018 0.000 0.285 277 A C 0.667 178.271 177.584 0.034 0.000 1.105 277 A CA 0.142 52.209 52.037 0.050 0.000 0.816 277 A CB 0.376 19.405 19.000 0.048 0.000 1.067 277 A HN 0.706 nan 8.150 nan 0.000 0.489 278 N N 1.524 120.245 118.700 0.034 0.000 2.301 278 N HA -0.003 4.726 4.740 -0.018 0.000 0.267 278 N C -1.775 173.729 175.510 -0.010 0.000 1.304 278 N CA -1.153 51.922 53.050 0.041 0.000 0.851 278 N CB 0.718 39.281 38.487 0.126 0.000 1.070 278 N HN 0.197 nan 8.380 nan 0.000 0.483 279 P HA -0.110 nan 4.420 nan 0.000 0.219 279 P C 1.365 178.654 177.300 -0.019 0.000 1.146 279 P CA 1.023 64.125 63.100 0.003 0.000 0.808 279 P CB 0.274 31.987 31.700 0.021 0.000 0.779 280 L N -1.469 119.753 121.223 -0.002 0.000 2.109 280 L HA -0.078 4.251 4.340 -0.018 0.000 0.207 280 L C 2.454 179.159 176.870 -0.275 0.000 1.086 280 L CA 1.241 56.099 54.840 0.030 0.000 0.760 280 L CB -1.045 41.127 42.059 0.188 0.000 0.910 280 L HN -0.046 nan 8.230 nan 0.000 0.437 281 A N -0.103 122.367 122.820 -0.583 0.000 1.898 281 A HA -0.133 4.176 4.320 -0.018 0.000 0.216 281 A C 2.322 179.582 177.584 -0.540 0.000 1.181 281 A CA 1.646 53.089 52.037 -0.991 0.000 0.620 281 A CB -0.757 17.764 19.000 -0.797 0.000 0.819 281 A HN 0.172 nan 8.150 nan 0.000 0.442 282 V N 0.503 120.240 119.914 -0.295 0.000 2.295 282 V HA -0.293 3.817 4.120 -0.018 0.000 0.246 282 V C 2.313 178.331 176.094 -0.126 0.000 1.049 282 V CA 2.535 64.748 62.300 -0.144 0.000 1.024 282 V CB -0.941 30.895 31.823 0.022 0.000 0.648 282 V HN 0.742 nan 8.190 nan 0.000 0.447 283 D N -0.282 120.048 120.400 -0.116 0.000 2.104 283 D HA -0.213 4.416 4.640 -0.018 0.000 0.194 283 D C 1.976 178.179 176.300 -0.161 0.000 0.994 283 D CA 1.391 55.348 54.000 -0.072 0.000 0.830 283 D CB -0.109 40.731 40.800 0.067 0.000 0.959 283 D HN 0.285 nan 8.370 nan 0.000 0.452 284 L N -0.174 120.826 121.223 -0.371 0.000 2.056 284 L HA -0.054 4.276 4.340 -0.018 0.000 0.207 284 L C 1.970 178.661 176.870 -0.298 0.000 1.078 284 L CA 1.203 55.728 54.840 -0.525 0.000 0.749 284 L CB -0.653 40.928 42.059 -0.795 0.000 0.901 284 L HN 0.143 nan 8.230 nan 0.000 0.433 285 L N -0.019 121.032 121.223 -0.288 0.000 2.013 285 L HA -0.262 4.067 4.340 -0.018 0.000 0.212 285 L C 2.566 179.379 176.870 -0.095 0.000 1.073 285 L CA 1.819 56.549 54.840 -0.183 0.000 0.753 285 L CB -1.071 40.843 42.059 -0.241 0.000 0.890 285 L HN 0.424 nan 8.230 nan 0.000 0.432 286 E N -0.956 119.102 120.200 -0.238 0.000 2.160 286 E HA -0.250 4.089 4.350 -0.018 0.000 0.195 286 E C 2.021 178.478 176.600 -0.239 0.000 0.991 286 E CA 1.146 57.246 56.400 -0.500 0.000 0.810 286 E CB -0.059 29.310 29.700 -0.552 0.000 0.742 286 E HN 0.476 nan 8.360 nan 0.000 0.466 287 K N -0.346 119.968 120.400 -0.143 0.000 2.314 287 K HA 0.090 4.399 4.320 -0.018 0.000 0.198 287 K C 1.920 178.512 176.600 -0.013 0.000 1.045 287 K CA 0.470 56.722 56.287 -0.058 0.000 0.988 287 K CB 0.224 32.706 32.500 -0.030 0.000 0.783 287 K HN 0.077 nan 8.250 nan 0.000 0.484 288 M N 0.154 119.731 119.600 -0.038 0.000 2.357 288 M HA 0.035 4.504 4.480 -0.018 0.000 0.266 288 M C 0.522 176.829 176.300 0.011 0.000 1.095 288 M CA 0.930 56.226 55.300 -0.006 0.000 1.156 288 M CB 0.323 32.888 32.600 -0.058 0.000 1.365 288 M HN -0.027 nan 8.290 nan 0.000 0.447 289 L N 1.703 122.900 121.223 -0.042 0.000 2.648 289 L HA 0.248 4.577 4.340 -0.018 0.000 0.238 289 L C -0.864 176.143 176.870 0.229 0.000 1.316 289 L CA -0.620 54.161 54.840 -0.099 0.000 1.241 289 L CB -0.349 41.641 42.059 -0.115 0.000 1.499 289 L HN -0.072 nan 8.230 nan 0.000 0.411 290 V N 1.127 121.243 119.914 0.338 0.000 2.435 290 V HA 0.114 4.223 4.120 -0.018 0.000 0.290 290 V C 1.000 177.343 176.094 0.414 0.000 1.030 290 V CA -0.535 61.947 62.300 0.303 0.000 0.881 290 V CB 2.383 34.309 31.823 0.171 0.000 0.983 290 V HN 0.404 nan 8.190 nan 0.000 0.445 291 L N 2.769 124.190 121.223 0.331 0.000 1.989 291 L HA -0.025 4.304 4.340 -0.018 0.000 0.211 291 L C 1.324 178.299 176.870 0.174 0.000 1.071 291 L CA 1.753 56.734 54.840 0.235 0.000 0.749 291 L CB -0.333 41.853 42.059 0.211 0.000 0.890 291 L HN 0.782 nan 8.230 nan 0.000 0.431 292 D N -1.166 119.326 120.400 0.153 0.000 2.363 292 D HA -0.023 4.606 4.640 -0.018 0.000 0.263 292 D C 1.438 177.808 176.300 0.117 0.000 1.258 292 D CA 0.754 54.825 54.000 0.118 0.000 0.907 292 D CB 1.120 41.972 40.800 0.086 0.000 1.107 292 D HN 0.381 nan 8.370 nan 0.000 0.495 293 S N 2.811 118.572 115.700 0.101 0.000 2.399 293 S HA -0.185 4.275 4.470 -0.018 0.000 0.231 293 S C 1.247 175.893 174.600 0.077 0.000 1.022 293 S CA 0.680 58.934 58.200 0.091 0.000 0.983 293 S CB 0.068 63.302 63.200 0.057 0.000 0.803 293 S HN 0.445 nan 8.310 nan 0.000 0.480 294 D N 1.934 122.370 120.400 0.061 0.000 2.218 294 D HA -0.024 4.605 4.640 -0.018 0.000 0.204 294 D C 1.660 177.995 176.300 0.059 0.000 0.976 294 D CA 1.058 55.088 54.000 0.050 0.000 0.853 294 D CB -0.127 40.699 40.800 0.042 0.000 0.939 294 D HN 0.592 nan 8.370 nan 0.000 0.481 295 K N 0.011 120.453 120.400 0.070 0.000 2.367 295 K HA 0.138 4.447 4.320 -0.018 0.000 0.194 295 K C 0.658 177.306 176.600 0.080 0.000 1.027 295 K CA -0.241 56.087 56.287 0.068 0.000 1.075 295 K CB 0.797 33.336 32.500 0.064 0.000 0.845 295 K HN -0.033 nan 8.250 nan 0.000 0.529 296 R N 1.421 121.981 120.500 0.101 0.000 2.679 296 R HA 0.111 4.441 4.340 -0.018 0.000 0.268 296 R C 0.319 176.675 176.300 0.092 0.000 1.044 296 R CA -0.144 56.024 56.100 0.113 0.000 1.105 296 R CB 0.439 30.832 30.300 0.154 0.000 0.989 296 R HN 0.098 nan 8.270 nan 0.000 0.447 297 I N 1.861 122.481 120.570 0.084 0.000 2.752 297 I HA -0.083 4.076 4.170 -0.018 0.000 0.287 297 I C 0.798 176.971 176.117 0.094 0.000 1.188 297 I CA 0.561 61.909 61.300 0.081 0.000 1.427 297 I CB 0.766 38.808 38.000 0.071 0.000 1.365 297 I HN 0.721 nan 8.210 nan 0.000 0.585 298 T N 3.706 118.316 114.554 0.093 0.000 2.847 298 T HA 0.470 4.809 4.350 -0.018 0.000 0.279 298 T C 1.063 175.819 174.700 0.093 0.000 0.984 298 T CA -0.193 61.971 62.100 0.107 0.000 0.988 298 T CB 1.608 70.536 68.868 0.099 0.000 1.040 298 T HN 0.707 nan 8.240 nan 0.000 0.528 299 A N 1.208 124.084 122.820 0.093 0.000 1.883 299 A HA 0.148 4.457 4.320 -0.018 0.000 0.217 299 A C 2.665 180.256 177.584 0.011 0.000 1.186 299 A CA 2.013 54.058 52.037 0.014 0.000 0.624 299 A CB -1.614 17.343 19.000 -0.071 0.000 0.822 299 A HN 1.287 nan 8.150 nan 0.000 0.444 300 A N -0.878 121.967 122.820 0.041 0.000 1.902 300 A HA -0.226 4.083 4.320 -0.018 0.000 0.217 300 A C 2.126 179.749 177.584 0.066 0.000 1.181 300 A CA 1.807 53.876 52.037 0.053 0.000 0.623 300 A CB -0.598 18.442 19.000 0.067 0.000 0.818 300 A HN 0.652 nan 8.150 nan 0.000 0.443 301 Q N -0.722 119.123 119.800 0.075 0.000 2.084 301 Q HA -0.057 4.272 4.340 -0.018 0.000 0.202 301 Q C 2.368 178.436 176.000 0.114 0.000 0.978 301 Q CA 1.473 57.328 55.803 0.087 0.000 0.844 301 Q CB -0.376 28.415 28.738 0.088 0.000 0.898 301 Q HN 0.688 nan 8.270 nan 0.000 0.426 302 A N 0.549 123.442 122.820 0.121 0.000 1.969 302 A HA -0.116 4.194 4.320 -0.018 0.000 0.218 302 A C 2.001 179.749 177.584 0.273 0.000 1.169 302 A CA 0.853 53.012 52.037 0.203 0.000 0.635 302 A CB -0.554 18.543 19.000 0.160 0.000 0.810 302 A HN 0.299 nan 8.150 nan 0.000 0.445 303 L N -0.897 120.376 121.223 0.083 0.000 2.127 303 L HA -0.193 4.136 4.340 -0.018 0.000 0.211 303 L C 2.762 179.554 176.870 -0.130 0.000 1.089 303 L CA 1.041 55.893 54.840 0.020 0.000 0.757 303 L CB -0.357 41.713 42.059 0.018 0.000 0.899 303 L HN 0.438 nan 8.230 nan 0.000 0.434 304 A N -2.264 120.447 122.820 -0.181 0.000 2.238 304 A HA -0.067 4.242 4.320 -0.018 0.000 0.208 304 A C 0.995 178.566 177.584 -0.022 0.000 1.177 304 A CA -0.066 51.771 52.037 -0.332 0.000 0.804 304 A CB -0.645 18.292 19.000 -0.105 0.000 0.823 304 A HN 0.324 nan 8.150 nan 0.000 0.482 305 H N -0.004 119.120 119.070 0.090 0.000 2.815 305 H HA 0.266 4.811 4.556 -0.019 0.000 0.350 305 H C 1.456 176.844 175.328 0.100 0.000 1.080 305 H CA 0.477 56.594 56.048 0.116 0.000 1.433 305 H CB 1.119 30.981 29.762 0.166 0.000 1.432 305 H HN 0.169 nan 8.280 nan 0.000 0.592 306 A N 5.095 127.757 122.820 -0.263 0.000 2.024 306 A HA -0.259 4.050 4.320 -0.018 0.000 0.220 306 A C 1.969 179.596 177.584 0.071 0.000 1.164 306 A CA 1.300 53.285 52.037 -0.087 0.000 0.643 306 A CB -0.872 18.024 19.000 -0.173 0.000 0.806 306 A HN 0.851 nan 8.150 nan 0.000 0.451 307 Y N -0.537 119.799 120.300 0.059 0.000 2.315 307 Y HA -0.164 4.375 4.550 -0.018 0.000 0.288 307 Y C 0.786 176.498 175.900 -0.312 0.000 1.154 307 Y CA 1.185 59.166 58.100 -0.198 0.000 1.229 307 Y CB -0.289 37.900 38.460 -0.451 0.000 0.980 307 Y HN 0.312 nan 8.280 nan 0.000 0.540 308 F N -1.042 119.001 119.950 0.154 0.000 2.668 308 F HA 0.406 4.922 4.527 -0.019 0.000 0.297 308 F C 1.859 177.682 175.800 0.038 0.000 1.124 308 F CA 0.067 58.118 58.000 0.086 0.000 1.353 308 F CB -0.850 38.302 39.000 0.254 0.000 0.992 308 F HN 0.045 nan 8.300 nan 0.000 0.524 309 A N 0.616 123.495 122.820 0.098 0.000 1.978 309 A HA -0.263 4.046 4.320 -0.018 0.000 0.220 309 A C 2.248 179.803 177.584 -0.048 0.000 1.170 309 A CA 2.071 54.139 52.037 0.052 0.000 0.636 309 A CB -0.603 18.397 19.000 0.001 0.000 0.810 309 A HN 0.596 nan 8.150 nan 0.000 0.448 310 Q N -2.959 116.719 119.800 -0.204 0.000 2.432 310 Q HA 0.005 4.334 4.340 -0.018 0.000 0.205 310 Q C 1.087 176.724 176.000 -0.604 0.000 0.945 310 Q CA 1.163 56.708 55.803 -0.430 0.000 0.924 310 Q CB -0.256 28.132 28.738 -0.584 0.000 1.016 310 Q HN 0.697 nan 8.270 nan 0.000 0.503 311 Y N -0.975 119.213 120.300 -0.186 0.000 2.526 311 Y HA 0.200 4.739 4.550 -0.018 0.000 0.265 311 Y C 0.414 176.041 175.900 -0.456 0.000 1.092 311 Y CA -0.717 57.122 58.100 -0.434 0.000 1.277 311 Y CB -0.019 37.966 38.460 -0.792 0.000 1.228 311 Y HN 0.213 nan 8.280 nan 0.000 0.507 312 H N 2.010 120.989 119.070 -0.152 0.000 3.070 312 H HA 0.191 4.737 4.556 -0.018 0.000 0.313 312 H C -0.944 174.444 175.328 0.100 0.000 0.997 312 H CA 0.245 56.354 56.048 0.102 0.000 1.438 312 H CB 0.206 30.088 29.762 0.199 0.000 1.455 312 H HN 0.061 nan 8.280 nan 0.000 0.575 313 D N 6.680 126.971 120.400 -0.182 0.000 2.386 313 D HA 0.154 4.783 4.640 -0.018 0.000 0.247 313 D C -2.194 173.974 176.300 -0.220 0.000 1.336 313 D CA -1.961 51.898 54.000 -0.235 0.000 0.976 313 D CB 1.664 42.442 40.800 -0.036 0.000 1.257 313 D HN 0.354 nan 8.370 nan 0.000 0.570 314 P HA -0.009 nan 4.420 nan 0.000 0.230 314 P C 0.292 177.592 177.300 0.000 0.000 1.158 314 P CA 0.624 63.671 63.100 -0.087 0.000 0.769 314 P CB 0.630 32.303 31.700 -0.045 0.000 0.807 315 D N -0.715 119.674 120.400 -0.018 0.000 2.349 315 D HA -0.012 4.617 4.640 -0.018 0.000 0.214 315 D C 0.421 176.734 176.300 0.022 0.000 1.063 315 D CA 0.587 54.592 54.000 0.009 0.000 0.847 315 D CB 0.100 40.899 40.800 -0.001 0.000 0.933 315 D HN 0.141 nan 8.370 nan 0.000 0.513 316 D N 0.584 121.003 120.400 0.032 0.000 2.720 316 D HA 0.079 4.708 4.640 -0.018 0.000 0.285 316 D C -0.635 175.712 176.300 0.079 0.000 1.359 316 D CA -0.069 53.959 54.000 0.046 0.000 0.818 316 D CB 0.167 40.996 40.800 0.049 0.000 1.108 316 D HN -0.076 nan 8.370 nan 0.000 0.474 317 E N 1.498 121.756 120.200 0.097 0.000 3.374 317 E HA 0.230 4.569 4.350 -0.018 0.000 0.223 317 E C -2.363 174.329 176.600 0.153 0.000 1.210 317 E CA -1.541 54.938 56.400 0.131 0.000 0.987 317 E CB 1.529 31.317 29.700 0.146 0.000 1.322 317 E HN 0.212 nan 8.360 nan 0.000 0.404 318 P HA 0.059 nan 4.420 nan 0.000 0.274 318 P C 0.043 177.524 177.300 0.303 0.000 1.237 318 P CA -0.360 62.870 63.100 0.217 0.000 0.793 318 P CB 1.058 32.883 31.700 0.209 0.000 0.977 319 V N -1.955 118.086 119.914 0.212 0.000 3.211 319 V HA 0.867 4.976 4.120 -0.018 0.000 0.319 319 V C 0.086 176.193 176.094 0.023 0.000 1.096 319 V CA -1.189 61.174 62.300 0.105 0.000 1.029 319 V CB 0.684 32.529 31.823 0.037 0.000 1.137 319 V HN 0.746 nan 8.190 nan 0.000 0.453 320 A N 0.421 123.037 122.820 -0.340 0.000 2.269 320 A HA 0.587 4.896 4.320 -0.018 0.000 0.319 320 A C -0.101 177.425 177.584 -0.096 0.000 1.110 320 A CA -0.676 51.077 52.037 -0.473 0.000 0.847 320 A CB 0.203 18.642 19.000 -0.934 0.000 1.161 320 A HN 0.948 nan 8.150 nan 0.000 0.497 321 D N 1.238 121.626 120.400 -0.019 0.000 2.361 321 D HA 0.278 4.907 4.640 -0.018 0.000 0.239 321 D C -2.168 174.277 176.300 0.242 0.000 1.200 321 D CA -0.451 53.602 54.000 0.089 0.000 0.915 321 D CB 0.172 41.009 40.800 0.061 0.000 1.170 321 D HN 0.296 nan 8.370 nan 0.000 0.444 322 P HA -0.028 nan 4.420 nan 0.000 0.268 322 P C -0.850 176.579 177.300 0.215 0.000 1.204 322 P CA 0.025 63.223 63.100 0.163 0.000 0.768 322 P CB 0.126 31.884 31.700 0.098 0.000 0.842 323 Y N 2.687 122.918 120.300 -0.116 0.000 2.369 323 Y HA 0.228 4.766 4.550 -0.019 0.000 0.337 323 Y C 0.067 175.917 175.900 -0.084 0.000 0.961 323 Y CA -0.858 57.045 58.100 -0.327 0.000 1.186 323 Y CB 0.569 38.655 38.460 -0.624 0.000 1.139 323 Y HN 0.267 nan 8.280 nan 0.000 0.494 324 D N 5.365 125.503 120.400 -0.437 0.000 2.344 324 D HA 0.011 4.640 4.640 -0.018 0.000 0.253 324 D C 0.106 176.156 176.300 -0.417 0.000 1.255 324 D CA 0.477 54.304 54.000 -0.288 0.000 0.894 324 D CB 0.971 41.711 40.800 -0.100 0.000 1.067 324 D HN 0.874 nan 8.370 nan 0.000 0.492 325 Q N 1.771 121.397 119.800 -0.291 0.000 2.247 325 Q HA -0.001 4.328 4.340 -0.018 0.000 0.204 325 Q C 1.550 177.405 176.000 -0.241 0.000 0.872 325 Q CA -0.118 55.517 55.803 -0.281 0.000 0.951 325 Q CB 0.364 29.021 28.738 -0.134 0.000 1.099 325 Q HN 0.518 nan 8.270 nan 0.000 0.501 326 S N -0.204 115.463 115.700 -0.054 0.000 2.442 326 S HA -0.169 4.290 4.470 -0.018 0.000 0.236 326 S C 1.549 176.187 174.600 0.062 0.000 1.007 326 S CA 0.675 58.872 58.200 -0.005 0.000 0.965 326 S CB -0.658 62.563 63.200 0.036 0.000 0.773 326 S HN 0.591 nan 8.310 nan 0.000 0.504 327 F N 2.049 122.078 119.950 0.132 0.000 2.333 327 F HA 0.175 4.692 4.527 -0.016 0.000 0.300 327 F C 2.031 178.028 175.800 0.327 0.000 1.083 327 F CA 0.824 58.998 58.000 0.290 0.000 1.395 327 F CB -0.660 38.647 39.000 0.511 0.000 1.056 327 F HN 0.066 nan 8.300 nan 0.000 0.529 328 E N 1.162 121.031 120.200 -0.551 0.000 2.153 328 E HA -0.155 4.184 4.350 -0.018 0.000 0.194 328 E C 2.229 178.788 176.600 -0.069 0.000 0.988 328 E CA 1.562 57.730 56.400 -0.385 0.000 0.811 328 E CB -0.494 28.925 29.700 -0.468 0.000 0.746 328 E HN 0.637 nan 8.360 nan 0.000 0.466 329 S N -0.016 115.665 115.700 -0.031 0.000 2.593 329 S HA 0.098 4.557 4.470 -0.018 0.000 0.217 329 S C 0.988 175.633 174.600 0.076 0.000 0.966 329 S CA -0.260 57.949 58.200 0.015 0.000 0.914 329 S CB 0.226 63.419 63.200 -0.011 0.000 0.776 329 S HN -0.010 nan 8.310 nan 0.000 0.523 330 R N 1.793 122.387 120.500 0.157 0.000 2.297 330 R HA 0.265 4.594 4.340 -0.018 0.000 0.308 330 R C -1.340 175.102 176.300 0.237 0.000 1.029 330 R CA -0.345 55.851 56.100 0.159 0.000 0.929 330 R CB 0.435 30.827 30.300 0.153 0.000 1.046 330 R HN 0.197 nan 8.270 nan 0.000 0.461 331 D N 5.586 126.058 120.400 0.120 0.000 2.329 331 D HA 0.285 4.914 4.640 -0.018 0.000 0.232 331 D C -0.361 175.944 176.300 0.009 0.000 1.088 331 D CA -0.086 53.997 54.000 0.138 0.000 0.835 331 D CB 1.298 42.151 40.800 0.088 0.000 1.078 331 D HN 0.330 nan 8.370 nan 0.000 0.495 332 L N 1.450 122.670 121.223 -0.005 0.000 2.327 332 L HA 0.507 4.836 4.340 -0.018 0.000 0.258 332 L C 0.111 176.922 176.870 -0.098 0.000 1.024 332 L CA -1.053 53.602 54.840 -0.307 0.000 0.825 332 L CB 1.733 43.171 42.059 -1.036 0.000 1.386 332 L HN 0.050 nan 8.230 nan 0.000 0.417 333 L N 0.753 121.895 121.223 -0.135 0.000 2.468 333 L HA 0.286 4.615 4.340 -0.018 0.000 0.254 333 L C 1.312 178.218 176.870 0.061 0.000 1.171 333 L CA -0.274 54.562 54.840 -0.006 0.000 0.809 333 L CB 0.682 42.718 42.059 -0.039 0.000 1.155 333 L HN 0.551 nan 8.230 nan 0.000 0.473 334 I N 0.315 120.963 120.570 0.129 0.000 2.151 334 I HA -0.299 3.860 4.170 -0.018 0.000 0.243 334 I C 1.652 177.809 176.117 0.065 0.000 1.080 334 I CA 1.431 62.837 61.300 0.176 0.000 1.339 334 I CB -0.204 37.869 38.000 0.122 0.000 1.039 334 I HN 0.731 nan 8.210 nan 0.000 0.409 335 D N 0.442 120.826 120.400 -0.026 0.000 2.264 335 D HA -0.143 4.486 4.640 -0.018 0.000 0.208 335 D C 2.083 178.312 176.300 -0.118 0.000 0.966 335 D CA 0.955 54.899 54.000 -0.093 0.000 0.864 335 D CB -0.110 40.639 40.800 -0.086 0.000 0.933 335 D HN 0.472 nan 8.370 nan 0.000 0.499 336 E N -0.627 119.485 120.200 -0.148 0.000 2.076 336 E HA -0.106 4.233 4.350 -0.018 0.000 0.190 336 E C 2.013 178.443 176.600 -0.284 0.000 0.979 336 E CA 0.493 56.739 56.400 -0.257 0.000 0.807 336 E CB -0.135 29.343 29.700 -0.370 0.000 0.761 336 E HN 0.394 nan 8.360 nan 0.000 0.454 337 W N 1.786 123.019 121.300 -0.111 0.000 2.363 337 W HA -0.115 4.533 4.660 -0.019 0.000 0.296 337 W C 2.466 178.932 176.519 -0.089 0.000 1.212 337 W CA 0.648 57.920 57.345 -0.122 0.000 1.260 337 W CB 0.069 29.534 29.460 0.009 0.000 1.131 337 W HN -0.003 nan 8.180 nan 0.000 0.530 338 K N 0.205 120.613 120.400 0.012 0.000 2.057 338 K HA -0.206 4.103 4.320 -0.018 0.000 0.207 338 K C 2.340 178.909 176.600 -0.052 0.000 1.049 338 K CA 1.724 57.781 56.287 -0.384 0.000 0.931 338 K CB -0.499 31.540 32.500 -0.767 0.000 0.714 338 K HN -0.022 nan 8.250 nan 0.000 0.440 339 S N 0.637 116.308 115.700 -0.048 0.000 2.368 339 S HA -0.093 4.366 4.470 -0.018 0.000 0.225 339 S C 1.951 176.596 174.600 0.075 0.000 1.030 339 S CA 1.065 59.276 58.200 0.018 0.000 0.999 339 S CB -0.266 62.906 63.200 -0.047 0.000 0.844 339 S HN 0.346 nan 8.310 nan 0.000 0.459 340 L N 0.712 121.934 121.223 -0.001 0.000 2.012 340 L HA -0.131 4.198 4.340 -0.018 0.000 0.210 340 L C 2.806 179.822 176.870 0.243 0.000 1.073 340 L CA 1.803 56.642 54.840 -0.002 0.000 0.748 340 L CB -1.230 40.602 42.059 -0.378 0.000 0.891 340 L HN 0.358 nan 8.230 nan 0.000 0.431 341 T N -1.357 113.419 114.554 0.370 0.000 2.684 341 T HA -0.277 4.062 4.350 -0.018 0.000 0.267 341 T C 1.702 176.614 174.700 0.354 0.000 1.036 341 T CA 1.606 64.025 62.100 0.531 0.000 1.148 341 T CB -0.468 68.829 68.868 0.714 0.000 0.863 341 T HN 0.279 nan 8.240 nan 0.000 0.436 342 Y N 2.354 122.725 120.300 0.118 0.000 2.165 342 Y HA -0.200 4.339 4.550 -0.018 0.000 0.286 342 Y C 2.045 177.863 175.900 -0.137 0.000 1.155 342 Y CA 1.457 59.385 58.100 -0.288 0.000 1.164 342 Y CB -0.568 37.656 38.460 -0.394 0.000 0.978 342 Y HN 0.148 nan 8.280 nan 0.000 0.513 343 D N -0.062 120.325 120.400 -0.022 0.000 2.123 343 D HA -0.169 4.460 4.640 -0.018 0.000 0.196 343 D C 2.033 178.311 176.300 -0.037 0.000 0.992 343 D CA 1.575 55.539 54.000 -0.059 0.000 0.833 343 D CB -0.175 40.648 40.800 0.039 0.000 0.954 343 D HN 0.457 nan 8.370 nan 0.000 0.455 344 E N 0.227 120.462 120.200 0.058 0.000 2.150 344 E HA -0.068 4.271 4.350 -0.018 0.000 0.193 344 E C 2.395 179.028 176.600 0.056 0.000 0.985 344 E CA 0.201 56.653 56.400 0.086 0.000 0.814 344 E CB -0.075 29.701 29.700 0.127 0.000 0.752 344 E HN 0.187 nan 8.360 nan 0.000 0.466 345 V N 2.405 122.306 119.914 -0.021 0.000 2.307 345 V HA -0.230 3.879 4.120 -0.018 0.000 0.245 345 V C 2.535 178.603 176.094 -0.043 0.000 1.045 345 V CA 1.853 64.127 62.300 -0.042 0.000 1.024 345 V CB -0.657 31.101 31.823 -0.108 0.000 0.651 345 V HN 0.324 nan 8.190 nan 0.000 0.449 346 I N 0.049 120.493 120.570 -0.210 0.000 2.546 346 I HA -0.069 4.090 4.170 -0.018 0.000 0.255 346 I C 2.280 178.377 176.117 -0.032 0.000 1.163 346 I CA 1.684 62.886 61.300 -0.164 0.000 1.457 346 I CB -0.598 37.194 38.000 -0.346 0.000 1.092 346 I HN 0.370 nan 8.210 nan 0.000 0.434 347 S N 0.512 116.211 115.700 -0.002 0.000 2.603 347 S HA 0.043 4.502 4.470 -0.018 0.000 0.220 347 S C 0.648 175.301 174.600 0.088 0.000 0.967 347 S CA -0.524 57.696 58.200 0.034 0.000 0.920 347 S CB -0.902 62.317 63.200 0.032 0.000 0.773 347 S HN 0.440 nan 8.310 nan 0.000 0.529 348 F N 2.694 122.643 119.950 -0.002 0.000 2.543 348 F HA 0.443 4.959 4.527 -0.018 0.000 0.375 348 F C -0.049 175.767 175.800 0.026 0.000 1.075 348 F CA -0.652 57.362 58.000 0.023 0.000 1.225 348 F CB 0.961 39.985 39.000 0.040 0.000 1.099 348 F HN 0.005 nan 8.300 nan 0.000 0.561 349 V N 9.275 128.726 119.914 -0.770 0.000 2.370 349 V HA 0.479 4.588 4.120 -0.018 0.000 0.283 349 V C -2.216 173.236 176.094 -1.070 0.000 1.023 349 V CA -2.372 59.531 62.300 -0.662 0.000 0.857 349 V CB 1.090 32.725 31.823 -0.312 0.000 0.985 349 V HN 0.722 nan 8.190 nan 0.000 0.443 350 P HA 0.229 nan 4.420 nan 0.000 0.267 350 P C -2.577 174.607 177.300 -0.193 0.000 1.200 350 P CA -0.656 62.254 63.100 -0.315 0.000 0.772 350 P CB -0.202 31.467 31.700 -0.050 0.000 0.855 351 P HA 0.211 nan 4.420 nan 0.000 0.271 351 P C -2.378 174.914 177.300 -0.014 0.000 1.218 351 P CA -0.977 62.113 63.100 -0.017 0.000 0.780 351 P CB -0.638 31.093 31.700 0.052 0.000 0.901 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 352 P CB 0.000 31.694 31.700 -0.010 0.000 0.726