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 1mmx_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKLE HHHHHH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.056 0.000 1.055 2 S CA 0.000 58.229 58.200 0.049 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 I N 2.114 122.713 120.570 0.049 0.000 2.436 3 I HA 0.598 4.765 4.170 -0.006 0.000 0.289 3 I C -0.535 175.608 176.117 0.043 0.000 1.010 3 I CA -0.658 60.672 61.300 0.050 0.000 1.098 3 I CB 1.994 40.026 38.000 0.053 0.000 1.266 3 I HN 0.453 nan 8.210 nan 0.000 0.434 4 K N 6.952 127.374 120.400 0.038 0.000 2.422 4 K HA 0.689 5.005 4.320 -0.006 0.000 0.251 4 K C -1.115 175.509 176.600 0.040 0.000 0.933 4 K CA -0.635 55.675 56.287 0.037 0.000 0.798 4 K CB 3.100 35.617 32.500 0.028 0.000 1.238 4 K HN 0.476 nan 8.250 nan 0.000 0.428 5 I N 2.131 122.735 120.570 0.057 0.000 2.730 5 I HA 0.531 4.698 4.170 -0.006 0.000 0.298 5 I C -0.208 175.957 176.117 0.081 0.000 1.089 5 I CA -1.023 60.322 61.300 0.075 0.000 1.041 5 I CB 2.444 40.515 38.000 0.118 0.000 1.235 5 I HN 0.628 nan 8.210 nan 0.000 0.423 6 R N 2.015 122.571 120.500 0.094 0.000 2.716 6 R HA 0.374 4.711 4.340 -0.006 0.000 0.271 6 R C -1.634 174.754 176.300 0.146 0.000 1.028 6 R CA -0.932 55.233 56.100 0.107 0.000 0.883 6 R CB 1.266 31.624 30.300 0.096 0.000 1.250 6 R HN 0.581 nan 8.270 nan 0.000 0.465 7 D N 0.861 121.347 120.400 0.144 0.000 2.414 7 D HA -0.021 4.615 4.640 -0.006 0.000 0.242 7 D C -0.360 176.088 176.300 0.248 0.000 1.129 7 D CA -0.190 53.912 54.000 0.170 0.000 0.885 7 D CB 0.873 41.744 40.800 0.118 0.000 1.198 7 D HN 0.488 nan 8.370 nan 0.000 0.437 8 F N 0.266 120.258 119.950 0.069 0.000 2.682 8 F HA 0.318 4.841 4.527 -0.006 0.000 0.308 8 F C 0.621 176.462 175.800 0.067 0.000 1.093 8 F CA 0.729 58.770 58.000 0.068 0.000 1.244 8 F CB 0.593 39.635 39.000 0.071 0.000 1.052 8 F HN 0.820 nan 8.300 nan 0.000 0.573 9 G N 0.379 109.207 108.800 0.047 0.000 2.592 9 G HA2 0.017 3.973 3.960 -0.006 0.000 0.685 9 G HA3 0.017 3.973 3.960 -0.006 0.000 0.685 9 G C 0.196 175.108 174.900 0.019 0.000 1.278 9 G CA -0.592 44.485 45.100 -0.039 0.000 0.822 9 G HN 0.506 nan 8.290 nan 0.000 0.652 10 L N -0.336 120.893 121.223 0.009 0.000 4.491 10 L HA -0.238 4.099 4.340 -0.006 0.000 0.433 10 L C 2.060 178.963 176.870 0.055 0.000 1.135 10 L CA 1.705 56.560 54.840 0.024 0.000 0.971 10 L CB -1.446 40.623 42.059 0.018 0.000 1.949 10 L HN 2.937 nan 8.230 nan 0.000 0.953 11 G N -1.174 107.671 108.800 0.075 0.000 2.179 11 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.220 11 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.220 11 G C 0.246 175.231 174.900 0.142 0.000 0.990 11 G CA 0.416 45.573 45.100 0.095 0.000 0.646 11 G HN 0.919 nan 8.290 nan 0.000 0.517 12 S N -0.059 115.742 115.700 0.169 0.000 2.652 12 S HA 0.747 5.214 4.470 -0.006 0.000 0.270 12 S C -0.594 174.167 174.600 0.268 0.000 1.243 12 S CA -0.343 57.995 58.200 0.231 0.000 0.999 12 S CB 2.392 65.752 63.200 0.265 0.000 0.973 12 S HN 0.130 nan 8.310 nan 0.000 0.544 13 D N -0.050 120.505 120.400 0.258 0.000 2.374 13 D HA 0.575 5.211 4.640 -0.006 0.000 0.239 13 D C -1.175 175.163 176.300 0.063 0.000 0.991 13 D CA -0.473 53.657 54.000 0.216 0.000 0.960 13 D CB 1.649 42.611 40.800 0.270 0.000 1.284 13 D HN 0.453 nan 8.370 nan 0.000 0.512 14 L N 1.298 122.522 121.223 0.001 0.000 2.325 14 L HA 0.513 4.849 4.340 -0.006 0.000 0.281 14 L C -1.338 175.463 176.870 -0.115 0.000 1.004 14 L CA -0.379 54.327 54.840 -0.223 0.000 0.823 14 L CB 1.053 42.958 42.059 -0.256 0.000 1.236 14 L HN 0.273 nan 8.230 nan 0.000 0.415 15 I N 4.125 124.610 120.570 -0.141 0.000 2.354 15 I HA 0.412 4.578 4.170 -0.006 0.000 0.286 15 I C -0.222 175.853 176.117 -0.070 0.000 1.007 15 I CA 0.143 61.402 61.300 -0.068 0.000 1.167 15 I CB 1.527 39.477 38.000 -0.084 0.000 1.320 15 I HN 0.530 nan 8.210 nan 0.000 0.458 16 S N 7.282 122.949 115.700 -0.055 0.000 2.456 16 S HA 0.709 5.175 4.470 -0.006 0.000 0.316 16 S C -0.367 174.223 174.600 -0.016 0.000 1.089 16 S CA -0.667 57.486 58.200 -0.079 0.000 1.101 16 S CB 0.894 64.056 63.200 -0.064 0.000 0.995 16 S HN 0.336 nan 8.310 nan 0.000 0.468 17 L N 2.424 123.635 121.223 -0.019 0.000 2.346 17 L HA 0.697 5.033 4.340 -0.006 0.000 0.274 17 L C -0.231 176.702 176.870 0.105 0.000 1.007 17 L CA -0.704 54.181 54.840 0.076 0.000 0.818 17 L CB 1.963 44.124 42.059 0.170 0.000 1.284 17 L HN 0.444 nan 8.230 nan 0.000 0.424 18 T N 1.013 115.653 114.554 0.144 0.000 2.841 18 T HA 0.337 4.683 4.350 -0.006 0.000 0.285 18 T C -0.364 174.444 174.700 0.180 0.000 0.991 18 T CA -0.847 61.352 62.100 0.165 0.000 0.966 18 T CB 1.445 70.370 68.868 0.095 0.000 0.962 18 T HN 0.696 nan 8.240 nan 0.000 0.438 19 N N 1.964 120.798 118.700 0.223 0.000 2.418 19 N HA 0.228 4.965 4.740 -0.006 0.000 0.283 19 N C 1.134 176.673 175.510 0.048 0.000 1.267 19 N CA -1.001 52.098 53.050 0.081 0.000 0.975 19 N CB 0.609 39.031 38.487 -0.108 0.000 1.167 19 N HN 0.540 nan 8.380 nan 0.000 0.581 20 K N -1.240 119.162 120.400 0.003 0.000 2.280 20 K HA -0.029 4.288 4.320 -0.006 0.000 0.202 20 K C 1.132 177.742 176.600 0.017 0.000 1.047 20 K CA 1.112 57.404 56.287 0.008 0.000 0.942 20 K CB -0.416 32.080 32.500 -0.007 0.000 0.739 20 K HN 0.591 nan 8.250 nan 0.000 0.457 21 A N 0.350 123.181 122.820 0.019 0.000 2.238 21 A HA 0.205 4.521 4.320 -0.006 0.000 0.208 21 A C 1.389 179.006 177.584 0.054 0.000 1.177 21 A CA 0.785 52.842 52.037 0.032 0.000 0.804 21 A CB -0.358 18.659 19.000 0.029 0.000 0.823 21 A HN 0.583 nan 8.150 nan 0.000 0.482 22 G N -1.674 107.170 108.800 0.073 0.000 2.157 22 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.248 22 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.248 22 G C 0.177 175.143 174.900 0.111 0.000 0.979 22 G CA 0.127 45.273 45.100 0.075 0.000 0.650 22 G HN 0.740 nan 8.290 nan 0.000 0.529 23 V N 2.049 122.077 119.914 0.190 0.000 2.583 23 V HA 0.639 4.755 4.120 -0.006 0.000 0.287 23 V C 0.974 177.264 176.094 0.328 0.000 1.051 23 V CA 0.554 63.021 62.300 0.278 0.000 1.010 23 V CB 1.378 33.466 31.823 0.442 0.000 0.988 23 V HN 0.778 nan 8.190 nan 0.000 0.478 24 T N 3.661 118.326 114.554 0.184 0.000 2.885 24 T HA 0.812 5.158 4.350 -0.006 0.000 0.285 24 T C -0.706 173.937 174.700 -0.096 0.000 1.019 24 T CA -0.615 61.524 62.100 0.064 0.000 1.010 24 T CB 1.969 70.843 68.868 0.009 0.000 1.022 24 T HN 0.570 nan 8.240 nan 0.000 0.466 25 I N 1.627 121.982 120.570 -0.358 0.000 2.802 25 I HA 0.665 4.831 4.170 -0.006 0.000 0.298 25 I C -1.163 174.500 176.117 -0.756 0.000 1.176 25 I CA -0.611 60.248 61.300 -0.734 0.000 1.025 25 I CB 2.224 39.358 38.000 -1.444 0.000 1.243 25 I HN 1.082 nan 8.210 nan 0.000 0.424 26 S N 4.720 119.841 115.700 -0.966 0.000 2.569 26 S HA 0.758 5.225 4.470 -0.006 0.000 0.280 26 S C -1.194 172.712 174.600 -1.157 0.000 1.111 26 S CA -0.618 57.091 58.200 -0.819 0.000 0.887 26 S CB 1.747 64.678 63.200 -0.448 0.000 1.095 26 S HN 0.453 nan 8.310 nan 0.000 0.476 27 F N 0.143 119.848 119.950 -0.407 0.000 2.640 27 F HA 0.831 5.354 4.527 -0.006 0.000 0.324 27 F C 0.521 176.072 175.800 -0.415 0.000 1.077 27 F CA -0.720 57.021 58.000 -0.432 0.000 0.965 27 F CB 2.399 41.227 39.000 -0.287 0.000 1.351 27 F HN 0.736 nan 8.300 nan 0.000 0.487 28 T N -0.107 114.309 114.554 -0.229 0.000 2.903 28 T HA 0.221 4.567 4.350 -0.006 0.000 0.299 28 T C 0.219 174.771 174.700 -0.247 0.000 1.093 28 T CA -0.781 61.170 62.100 -0.248 0.000 1.002 28 T CB 0.992 69.664 68.868 -0.327 0.000 1.127 28 T HN 0.700 nan 8.240 nan 0.000 0.488 29 N N 3.031 121.718 118.700 -0.021 0.000 2.515 29 N HA 0.006 4.742 4.740 -0.006 0.000 0.185 29 N C 0.565 176.081 175.510 0.011 0.000 1.109 29 N CA -0.025 53.072 53.050 0.078 0.000 0.903 29 N CB -0.391 38.403 38.487 0.511 0.000 0.969 29 N HN 0.441 nan 8.380 nan 0.000 0.450 30 L N 1.118 122.333 121.223 -0.013 0.000 2.454 30 L HA 0.413 4.750 4.340 -0.006 0.000 0.284 30 L C 0.981 177.780 176.870 -0.117 0.000 1.139 30 L CA 0.715 55.568 54.840 0.021 0.000 0.911 30 L CB -0.385 41.704 42.059 0.050 0.000 1.262 30 L HN 0.441 nan 8.230 nan 0.000 0.453 31 G N 3.562 112.320 108.800 -0.070 0.000 2.141 31 G HA2 -0.055 3.901 3.960 -0.006 0.000 0.242 31 G HA3 -0.055 3.901 3.960 -0.006 0.000 0.242 31 G C 0.708 175.231 174.900 -0.629 0.000 0.982 31 G CA -0.046 44.965 45.100 -0.148 0.000 0.662 31 G HN 1.983 nan 8.290 nan 0.000 0.527 32 A N -0.961 121.154 122.820 -1.175 0.000 2.364 32 A HA -0.080 4.236 4.320 -0.006 0.000 0.288 32 A C 0.771 177.850 177.584 -0.841 0.000 1.433 32 A CA 2.496 53.539 52.037 -1.657 0.000 0.757 32 A CB -1.193 16.588 19.000 -2.033 0.000 1.098 32 A HN 1.882 nan 8.150 nan 0.000 0.380 33 R N 0.407 120.520 120.500 -0.645 0.000 2.664 33 R HA 0.754 5.091 4.340 -0.006 0.000 0.286 33 R C -0.079 176.047 176.300 -0.290 0.000 0.967 33 R CA -0.835 55.051 56.100 -0.356 0.000 0.933 33 R CB 0.970 31.052 30.300 -0.363 0.000 1.146 33 R HN 0.752 nan 8.270 nan 0.000 0.468 34 I N 4.459 124.885 120.570 -0.240 0.000 2.474 34 I HA 0.062 4.228 4.170 -0.006 0.000 0.287 34 I C 0.044 175.909 176.117 -0.419 0.000 1.048 34 I CA -0.192 60.822 61.300 -0.477 0.000 1.383 34 I CB 1.485 39.041 38.000 -0.739 0.000 1.412 34 I HN 0.569 nan 8.210 nan 0.000 0.531 35 V N 5.358 124.962 119.914 -0.517 0.000 3.048 35 V HA 0.244 4.360 4.120 -0.006 0.000 0.241 35 V C 0.059 176.029 176.094 -0.208 0.000 1.129 35 V CA 0.589 62.733 62.300 -0.260 0.000 1.128 35 V CB -0.041 31.600 31.823 -0.305 0.000 0.849 35 V HN 0.810 nan 8.190 nan 0.000 0.475 36 D N -2.529 117.652 120.400 -0.365 0.000 2.623 36 D HA 0.369 5.005 4.640 -0.006 0.000 0.241 36 D C -2.421 173.727 176.300 -0.253 0.000 1.241 36 D CA -0.371 53.518 54.000 -0.186 0.000 0.788 36 D CB 2.267 43.055 40.800 -0.019 0.000 1.413 36 D HN -0.067 nan 8.370 nan 0.000 0.429 37 W N 2.870 124.001 121.300 -0.282 0.000 3.216 37 W HA 0.441 5.097 4.660 -0.006 0.000 0.335 37 W C -1.574 174.864 176.519 -0.134 0.000 1.077 37 W CA -0.397 56.760 57.345 -0.315 0.000 1.252 37 W CB 0.839 30.097 29.460 -0.336 0.000 1.312 37 W HN 0.341 nan 8.180 nan 0.000 0.446 38 Q N 3.648 123.498 119.800 0.083 0.000 2.394 38 Q HA 0.480 4.816 4.340 -0.006 0.000 0.273 38 Q C -1.105 174.843 176.000 -0.086 0.000 1.089 38 Q CA -0.978 54.789 55.803 -0.059 0.000 0.812 38 Q CB 3.719 32.397 28.738 -0.100 0.000 1.353 38 Q HN 0.337 nan 8.270 nan 0.000 0.438 39 K N 2.008 122.331 120.400 -0.129 0.000 2.463 39 K HA 0.161 4.477 4.320 -0.006 0.000 0.255 39 K C -1.220 175.333 176.600 -0.079 0.000 0.942 39 K CA -0.336 55.893 56.287 -0.097 0.000 0.814 39 K CB 0.883 33.303 32.500 -0.134 0.000 1.122 39 K HN 0.586 nan 8.250 nan 0.000 0.425 40 D N 3.422 123.792 120.400 -0.051 0.000 2.708 40 D HA -0.193 4.443 4.640 -0.006 0.000 0.236 40 D C 0.655 176.912 176.300 -0.071 0.000 1.146 40 D CA 1.788 55.759 54.000 -0.048 0.000 0.662 40 D CB -1.146 39.632 40.800 -0.037 0.000 1.059 40 D HN 1.103 nan 8.370 nan 0.000 0.428 41 G N -0.345 108.397 108.800 -0.097 0.000 2.184 41 G HA2 -0.378 3.579 3.960 -0.006 0.000 0.264 41 G HA3 -0.378 3.579 3.960 -0.006 0.000 0.264 41 G C 0.312 175.083 174.900 -0.215 0.000 0.975 41 G CA 0.813 45.828 45.100 -0.140 0.000 0.642 41 G HN 0.625 nan 8.290 nan 0.000 0.536 42 K N 0.759 121.048 120.400 -0.185 0.000 2.244 42 K HA 0.475 4.791 4.320 -0.006 0.000 0.260 42 K C -0.146 176.337 176.600 -0.195 0.000 0.951 42 K CA -0.935 55.238 56.287 -0.189 0.000 0.826 42 K CB 0.489 32.938 32.500 -0.085 0.000 1.108 42 K HN 0.223 nan 8.250 nan 0.000 0.433 43 H N 5.070 124.125 119.070 -0.025 0.000 2.803 43 H HA 0.031 4.583 4.556 -0.006 0.000 0.330 43 H C 0.936 176.264 175.328 -0.000 0.000 1.057 43 H CA 0.310 56.352 56.048 -0.010 0.000 1.458 43 H CB 0.929 30.708 29.762 0.029 0.000 1.470 43 H HN 0.569 nan 8.280 nan 0.000 0.560 44 L N 3.929 125.221 121.223 0.114 0.000 2.477 44 L HA 0.169 4.505 4.340 -0.006 0.000 0.220 44 L C 1.148 178.149 176.870 0.218 0.000 1.106 44 L CA 0.587 55.487 54.840 0.100 0.000 0.851 44 L CB 0.155 42.158 42.059 -0.093 0.000 0.994 44 L HN 0.480 nan 8.230 nan 0.000 0.462 45 I N -3.463 117.186 120.570 0.132 0.000 3.206 45 I HA 0.416 4.583 4.170 -0.006 0.000 0.313 45 I C -0.865 175.212 176.117 -0.068 0.000 1.103 45 I CA -1.092 60.200 61.300 -0.013 0.000 0.985 45 I CB 1.937 39.840 38.000 -0.162 0.000 1.240 45 I HN -0.265 nan 8.210 nan 0.000 0.464 46 L N 1.846 122.972 121.223 -0.162 0.000 2.312 46 L HA 0.863 5.199 4.340 -0.006 0.000 0.281 46 L C 0.301 177.045 176.870 -0.210 0.000 1.070 46 L CA -0.288 54.349 54.840 -0.337 0.000 0.805 46 L CB 1.181 42.819 42.059 -0.701 0.000 1.174 46 L HN 0.954 nan 8.230 nan 0.000 0.434 47 G N 1.583 110.254 108.800 -0.216 0.000 2.576 47 G HA2 0.550 4.506 3.960 -0.006 0.000 0.290 47 G HA3 0.550 4.506 3.960 -0.006 0.000 0.290 47 G C -1.571 173.049 174.900 -0.467 0.000 1.442 47 G CA -0.599 44.370 45.100 -0.217 0.000 0.792 47 G HN 0.293 nan 8.290 nan 0.000 0.491 48 F N -0.650 119.215 119.950 -0.142 0.000 2.518 48 F HA 0.434 4.957 4.527 -0.006 0.000 0.338 48 F C 0.946 176.807 175.800 0.101 0.000 1.065 48 F CA -0.888 56.925 58.000 -0.312 0.000 1.012 48 F CB 1.794 40.341 39.000 -0.755 0.000 1.297 48 F HN 0.318 nan 8.300 nan 0.000 0.489 49 D N -0.381 120.179 120.400 0.267 0.000 2.360 49 D HA 0.067 4.703 4.640 -0.006 0.000 0.210 49 D C -0.183 176.122 176.300 0.008 0.000 1.047 49 D CA 0.595 54.750 54.000 0.259 0.000 0.854 49 D CB 0.501 41.421 40.800 0.200 0.000 0.936 49 D HN 0.397 nan 8.370 nan 0.000 0.514 50 S N -1.334 114.193 115.700 -0.289 0.000 2.565 50 S HA 0.573 5.040 4.470 -0.006 0.000 0.269 50 S C 0.780 174.993 174.600 -0.645 0.000 1.153 50 S CA -0.375 57.300 58.200 -0.875 0.000 0.835 50 S CB 1.984 64.910 63.200 -0.457 0.000 1.122 50 S HN -0.093 nan 8.310 nan 0.000 0.462 51 A N 1.739 124.085 122.820 -0.790 0.000 1.917 51 A HA -0.134 4.182 4.320 -0.006 0.000 0.219 51 A C 1.986 179.569 177.584 -0.002 0.000 1.182 51 A CA 2.186 54.173 52.037 -0.083 0.000 0.633 51 A CB -1.023 17.963 19.000 -0.023 0.000 0.819 51 A HN 0.934 nan 8.150 nan 0.000 0.448 52 K N -0.318 120.001 120.400 -0.136 0.000 2.152 52 K HA -0.197 4.119 4.320 -0.006 0.000 0.206 52 K C 1.925 178.398 176.600 -0.212 0.000 1.048 52 K CA 1.696 57.900 56.287 -0.137 0.000 0.933 52 K CB -0.165 32.242 32.500 -0.155 0.000 0.721 52 K HN 0.659 nan 8.250 nan 0.000 0.447 53 E N -0.778 119.223 120.200 -0.333 0.000 2.077 53 E HA -0.198 4.148 4.350 -0.006 0.000 0.193 53 E C 1.826 177.977 176.600 -0.750 0.000 0.989 53 E CA 1.391 57.388 56.400 -0.672 0.000 0.800 53 E CB -0.104 29.063 29.700 -0.888 0.000 0.746 53 E HN 0.402 nan 8.360 nan 0.000 0.452 54 Y N 0.677 120.833 120.300 -0.240 0.000 2.181 54 Y HA -0.196 4.351 4.550 -0.006 0.000 0.288 54 Y C 2.207 178.050 175.900 -0.095 0.000 1.146 54 Y CA 0.990 59.082 58.100 -0.013 0.000 1.164 54 Y CB -0.113 38.442 38.460 0.157 0.000 0.982 54 Y HN 0.024 nan 8.280 nan 0.000 0.515 55 L N -0.524 120.729 121.223 0.050 0.000 2.217 55 L HA -0.161 4.176 4.340 -0.006 0.000 0.211 55 L C 1.905 178.719 176.870 -0.093 0.000 1.107 55 L CA 1.349 56.178 54.840 -0.018 0.000 0.783 55 L CB -0.335 41.711 42.059 -0.022 0.000 0.919 55 L HN 0.329 nan 8.230 nan 0.000 0.442 56 E N -0.299 119.797 120.200 -0.173 0.000 2.216 56 E HA -0.061 4.286 4.350 -0.006 0.000 0.192 56 E C 1.847 178.300 176.600 -0.245 0.000 0.973 56 E CA 0.415 56.697 56.400 -0.197 0.000 0.851 56 E CB 0.385 29.953 29.700 -0.220 0.000 0.804 56 E HN 0.461 nan 8.360 nan 0.000 0.477 57 K N 0.055 120.225 120.400 -0.383 0.000 2.161 57 K HA 0.049 4.365 4.320 -0.006 0.000 0.205 57 K C 0.238 176.715 176.600 -0.204 0.000 1.035 57 K CA 0.594 56.641 56.287 -0.400 0.000 0.970 57 K CB 0.479 32.523 32.500 -0.761 0.000 0.866 57 K HN -0.124 nan 8.250 nan 0.000 0.461 58 D N -1.256 119.087 120.400 -0.095 0.000 2.804 58 D HA 0.233 4.869 4.640 -0.006 0.000 0.209 58 D C -0.946 175.499 176.300 0.243 0.000 1.314 58 D CA -0.354 53.705 54.000 0.098 0.000 0.894 58 D CB 1.730 42.635 40.800 0.175 0.000 1.615 58 D HN 0.091 nan 8.370 nan 0.000 0.571 59 A N 3.136 126.004 122.820 0.081 0.000 2.251 59 A HA 0.090 4.407 4.320 -0.006 0.000 0.209 59 A C 0.850 178.505 177.584 0.118 0.000 1.187 59 A CA 0.458 52.576 52.037 0.136 0.000 0.823 59 A CB -0.443 18.573 19.000 0.026 0.000 0.846 59 A HN 0.642 nan 8.150 nan 0.000 0.486 60 Y N 0.250 120.686 120.300 0.228 0.000 2.397 60 Y HA 0.077 4.623 4.550 -0.006 0.000 0.292 60 Y C -1.422 174.552 175.900 0.123 0.000 1.115 60 Y CA -0.664 57.428 58.100 -0.013 0.000 1.208 60 Y CB -0.871 37.367 38.460 -0.369 0.000 1.046 60 Y HN 0.158 nan 8.280 nan 0.000 0.552 61 P HA -0.013 nan 4.420 nan 0.000 0.260 61 P C 0.851 178.374 177.300 0.371 0.000 1.185 61 P CA 1.963 65.412 63.100 0.581 0.000 0.763 61 P CB 0.285 32.271 31.700 0.477 0.000 0.776 62 G N 2.061 111.041 108.800 0.300 0.000 2.196 62 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.268 62 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.268 62 G C 0.514 175.474 174.900 0.100 0.000 0.975 62 G CA 0.208 45.388 45.100 0.134 0.000 0.648 62 G HN 0.867 nan 8.290 nan 0.000 0.538 63 A N -0.542 122.358 122.820 0.133 0.000 2.272 63 A HA 0.728 5.045 4.320 -0.006 0.000 0.275 63 A C 0.696 178.353 177.584 0.123 0.000 1.096 63 A CA 0.839 52.921 52.037 0.075 0.000 0.822 63 A CB 0.485 19.565 19.000 0.133 0.000 1.088 63 A HN 0.666 nan 8.150 nan 0.000 0.495 64 T N 1.064 115.654 114.554 0.059 0.000 2.749 64 T HA 0.464 4.810 4.350 -0.006 0.000 0.295 64 T C -0.006 174.791 174.700 0.161 0.000 0.936 64 T CA 0.052 62.219 62.100 0.113 0.000 1.060 64 T CB 0.121 68.975 68.868 -0.023 0.000 0.904 64 T HN 1.146 nan 8.240 nan 0.000 0.500 65 V N 1.546 121.522 119.914 0.104 0.000 2.628 65 V HA 1.094 5.210 4.120 -0.006 0.000 0.306 65 V C 0.133 176.225 176.094 -0.003 0.000 1.045 65 V CA -0.261 62.068 62.300 0.050 0.000 0.905 65 V CB 1.398 33.123 31.823 -0.164 0.000 0.997 65 V HN 1.039 nan 8.190 nan 0.000 0.436 66 G N 3.358 112.173 108.800 0.024 0.000 2.335 66 G HA2 0.430 4.386 3.960 -0.006 0.000 0.291 66 G HA3 0.430 4.386 3.960 -0.006 0.000 0.291 66 G C -2.949 171.886 174.900 -0.107 0.000 1.261 66 G CA 0.095 45.122 45.100 -0.122 0.000 0.871 66 G HN 0.450 nan 8.290 nan 0.000 0.491 67 P HA 0.087 nan 4.420 nan 0.000 0.222 67 P C 0.764 177.766 177.300 -0.497 0.000 1.147 67 P CA 1.731 64.539 63.100 -0.486 0.000 0.790 67 P CB 0.048 31.415 31.700 -0.554 0.000 0.780 68 T N -3.023 111.399 114.554 -0.220 0.000 2.812 68 T HA 0.749 5.095 4.350 -0.006 0.000 0.282 68 T C -0.312 174.373 174.700 -0.024 0.000 0.990 68 T CA -1.090 60.949 62.100 -0.102 0.000 0.960 68 T CB 1.862 70.776 68.868 0.077 0.000 0.948 68 T HN -0.018 nan 8.240 nan 0.000 0.438 69 A N 2.560 125.352 122.820 -0.046 0.000 2.327 69 A HA 0.931 5.247 4.320 -0.006 0.000 0.283 69 A C 1.064 178.715 177.584 0.112 0.000 1.127 69 A CA 0.270 52.364 52.037 0.095 0.000 0.810 69 A CB -0.311 18.688 19.000 -0.002 0.000 1.066 69 A HN 2.283 nan 8.150 nan 0.000 0.492 70 G N 1.258 110.157 108.800 0.166 0.000 2.549 70 G HA2 -0.049 3.907 3.960 -0.006 0.000 0.404 70 G HA3 -0.049 3.907 3.960 -0.006 0.000 0.404 70 G C -0.545 174.224 174.900 -0.218 0.000 1.292 70 G CA -0.568 44.465 45.100 -0.111 0.000 0.935 70 G HN 0.962 nan 8.290 nan 0.000 0.512 71 R N -0.791 119.596 120.500 -0.188 0.000 2.349 71 R HA 0.633 4.970 4.340 -0.006 0.000 0.299 71 R C -0.160 176.091 176.300 -0.081 0.000 1.027 71 R CA -0.497 55.514 56.100 -0.148 0.000 0.958 71 R CB 1.205 31.416 30.300 -0.148 0.000 1.047 71 R HN 0.413 nan 8.270 nan 0.000 0.468 72 I N 2.825 123.361 120.570 -0.056 0.000 2.382 72 I HA 0.155 4.322 4.170 -0.006 0.000 0.285 72 I C 0.211 176.307 176.117 -0.036 0.000 1.007 72 I CA -0.686 60.593 61.300 -0.034 0.000 1.142 72 I CB 1.531 39.521 38.000 -0.017 0.000 1.289 72 I HN 0.398 nan 8.210 nan 0.000 0.453 73 K N 6.965 127.343 120.400 -0.036 0.000 2.466 73 K HA -0.101 4.216 4.320 -0.006 0.000 0.278 73 K C 0.023 176.608 176.600 -0.025 0.000 1.048 73 K CA 0.654 56.922 56.287 -0.032 0.000 1.088 73 K CB 0.266 32.748 32.500 -0.031 0.000 0.884 73 K HN 0.636 nan 8.250 nan 0.000 0.478 74 D N 3.034 123.420 120.400 -0.024 0.000 3.039 74 D HA -0.209 4.427 4.640 -0.006 0.000 0.222 74 D C 0.676 176.963 176.300 -0.020 0.000 1.179 74 D CA 1.441 55.430 54.000 -0.019 0.000 0.880 74 D CB -1.402 39.388 40.800 -0.017 0.000 1.115 74 D HN 1.038 nan 8.370 nan 0.000 0.416 75 G N -0.292 108.494 108.800 -0.024 0.000 2.187 75 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.261 75 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.261 75 G C 0.100 174.979 174.900 -0.035 0.000 1.000 75 G CA 0.657 45.737 45.100 -0.032 0.000 0.718 75 G HN 0.512 nan 8.290 nan 0.000 0.519 76 L N 0.984 122.194 121.223 -0.022 0.000 2.272 76 L HA 0.746 5.083 4.340 -0.006 0.000 0.289 76 L C 0.389 177.260 176.870 0.002 0.000 1.032 76 L CA -0.745 54.089 54.840 -0.009 0.000 0.810 76 L CB 1.763 43.817 42.059 -0.008 0.000 1.205 76 L HN 0.568 nan 8.230 nan 0.000 0.422 77 V N 1.927 121.856 119.914 0.026 0.000 3.001 77 V HA 0.724 4.841 4.120 -0.006 0.000 0.314 77 V C -0.887 175.267 176.094 0.100 0.000 1.099 77 V CA -1.047 61.277 62.300 0.041 0.000 0.989 77 V CB 1.822 33.654 31.823 0.015 0.000 1.040 77 V HN 0.802 nan 8.190 nan 0.000 0.434 78 K N 2.573 123.026 120.400 0.087 0.000 2.394 78 K HA 0.753 5.070 4.320 -0.006 0.000 0.260 78 K C -1.561 175.111 176.600 0.120 0.000 0.967 78 K CA -0.479 55.877 56.287 0.115 0.000 0.855 78 K CB 1.442 33.981 32.500 0.065 0.000 1.101 78 K HN 0.793 nan 8.250 nan 0.000 0.433 79 I N 3.760 124.452 120.570 0.205 0.000 2.382 79 I HA 0.176 4.342 4.170 -0.006 0.000 0.285 79 I C -0.431 175.783 176.117 0.162 0.000 1.007 79 I CA -0.817 60.559 61.300 0.127 0.000 1.142 79 I CB 1.857 39.829 38.000 -0.046 0.000 1.289 79 I HN 0.843 nan 8.210 nan 0.000 0.453 80 S N 4.841 120.596 115.700 0.092 0.000 3.608 80 S HA -0.194 4.273 4.470 -0.006 0.000 0.382 80 S C 1.273 175.923 174.600 0.082 0.000 0.945 80 S CA 0.786 59.032 58.200 0.078 0.000 1.256 80 S CB -1.139 62.103 63.200 0.069 0.000 0.913 80 S HN 1.350 nan 8.310 nan 0.000 0.518 81 G N -0.096 108.745 108.800 0.069 0.000 2.189 81 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.267 81 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.267 81 G C -0.044 174.884 174.900 0.046 0.000 0.975 81 G CA 1.000 46.129 45.100 0.049 0.000 0.644 81 G HN 0.660 nan 8.290 nan 0.000 0.537 82 K N 0.608 121.063 120.400 0.093 0.000 2.207 82 K HA 0.409 4.726 4.320 -0.006 0.000 0.255 82 K C -1.093 175.528 176.600 0.035 0.000 0.941 82 K CA -0.833 55.467 56.287 0.021 0.000 0.825 82 K CB 0.980 33.477 32.500 -0.004 0.000 1.119 82 K HN 0.042 nan 8.250 nan 0.000 0.430 83 D N 1.623 121.958 120.400 -0.107 0.000 2.256 83 D HA 0.226 4.862 4.640 -0.006 0.000 0.250 83 D C -0.973 175.182 176.300 -0.243 0.000 1.093 83 D CA 0.373 54.330 54.000 -0.071 0.000 0.882 83 D CB 0.467 41.219 40.800 -0.079 0.000 1.185 83 D HN 0.228 nan 8.370 nan 0.000 0.437 84 Y N 0.828 121.101 120.300 -0.045 0.000 2.442 84 Y HA 0.457 5.007 4.550 -0.001 0.000 0.344 84 Y C -0.083 175.766 175.900 -0.085 0.000 0.976 84 Y CA -0.897 57.165 58.100 -0.064 0.000 1.040 84 Y CB 1.373 39.784 38.460 -0.082 0.000 1.228 84 Y HN 0.159 nan 8.280 nan 0.000 0.451 85 I N 4.699 125.300 120.570 0.053 0.000 2.339 85 I HA 0.345 4.511 4.170 -0.006 0.000 0.290 85 I C -0.565 175.531 176.117 -0.035 0.000 0.994 85 I CA -0.231 61.066 61.300 -0.004 0.000 1.191 85 I CB 0.675 38.665 38.000 -0.018 0.000 1.343 85 I HN 0.360 nan 8.210 nan 0.000 0.458 86 L N 4.992 126.157 121.223 -0.097 0.000 2.431 86 L HA 0.380 4.717 4.340 -0.006 0.000 0.260 86 L C 0.837 177.669 176.870 -0.063 0.000 1.098 86 L CA -0.827 53.909 54.840 -0.173 0.000 0.800 86 L CB 0.444 42.297 42.059 -0.343 0.000 1.210 86 L HN 0.613 nan 8.230 nan 0.000 0.465 87 N N 1.230 119.918 118.700 -0.019 0.000 2.412 87 N HA -0.051 4.685 4.740 -0.006 0.000 0.254 87 N C -1.051 174.479 175.510 0.033 0.000 1.232 87 N CA 0.257 53.328 53.050 0.034 0.000 0.880 87 N CB 0.565 39.104 38.487 0.086 0.000 1.076 87 N HN 0.528 nan 8.380 nan 0.000 0.458 88 Q N 2.176 121.992 119.800 0.027 0.000 2.368 88 Q HA 0.181 4.517 4.340 -0.006 0.000 0.263 88 Q C 0.090 176.110 176.000 0.034 0.000 1.009 88 Q CA -0.722 55.094 55.803 0.022 0.000 0.818 88 Q CB 0.968 29.711 28.738 0.009 0.000 1.239 88 Q HN 0.652 nan 8.270 nan 0.000 0.464 89 N N 1.400 120.127 118.700 0.044 0.000 2.184 89 N HA -0.027 4.710 4.740 -0.006 0.000 0.206 89 N C -0.287 175.250 175.510 0.045 0.000 1.151 89 N CA 0.003 53.087 53.050 0.057 0.000 0.878 89 N CB 0.853 39.395 38.487 0.093 0.000 1.014 89 N HN 0.491 nan 8.380 nan 0.000 0.512 90 E N 0.784 120.998 120.200 0.022 0.000 2.873 90 E HA 0.406 4.752 4.350 -0.006 0.000 0.232 90 E C 0.165 176.765 176.600 0.001 0.000 1.123 90 E CA -0.197 56.209 56.400 0.011 0.000 0.809 90 E CB 0.169 29.862 29.700 -0.012 0.000 1.366 90 E HN 0.305 nan 8.360 nan 0.000 0.400 91 G N 4.757 113.562 108.800 0.009 0.000 2.574 91 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.286 91 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.286 91 G C -1.697 173.203 174.900 0.001 0.000 1.212 91 G CA 0.073 45.175 45.100 0.004 0.000 0.979 91 G HN 0.526 nan 8.290 nan 0.000 0.557 92 P HA 0.211 nan 4.420 nan 0.000 0.249 92 P C 0.478 177.771 177.300 -0.012 0.000 1.229 92 P CA 0.601 63.696 63.100 -0.007 0.000 0.788 92 P CB 0.371 32.066 31.700 -0.010 0.000 1.072 93 Q N -0.111 119.680 119.800 -0.016 0.000 2.227 93 Q HA 0.381 4.718 4.340 -0.006 0.000 0.245 93 Q C -0.107 175.882 176.000 -0.017 0.000 0.926 93 Q CA 0.303 56.091 55.803 -0.026 0.000 0.895 93 Q CB 0.522 29.233 28.738 -0.044 0.000 1.230 93 Q HN -0.163 nan 8.270 nan 0.000 0.450 94 T N 2.460 117.003 114.554 -0.019 0.000 2.753 94 T HA 0.468 4.815 4.350 -0.006 0.000 0.297 94 T C -1.003 173.682 174.700 -0.024 0.000 0.981 94 T CA -0.467 61.636 62.100 0.005 0.000 0.956 94 T CB 0.036 68.914 68.868 0.016 0.000 0.936 94 T HN 0.323 nan 8.240 nan 0.000 0.463 95 L N 5.100 126.303 121.223 -0.033 0.000 2.307 95 L HA 0.474 4.810 4.340 -0.006 0.000 0.284 95 L C 0.134 176.961 176.870 -0.071 0.000 1.023 95 L CA -0.083 54.654 54.840 -0.171 0.000 0.810 95 L CB 0.293 42.229 42.059 -0.205 0.000 1.231 95 L HN 0.679 nan 8.230 nan 0.000 0.423 96 H N 4.390 123.446 119.070 -0.023 0.000 2.557 96 H HA -0.176 4.376 4.556 -0.006 0.000 0.319 96 H C 1.276 176.656 175.328 0.086 0.000 1.102 96 H CA 0.983 57.021 56.048 -0.018 0.000 1.126 96 H CB -1.398 28.290 29.762 -0.124 0.000 1.498 96 H HN 1.133 nan 8.280 nan 0.000 0.411 97 G N -1.817 107.112 108.800 0.216 0.000 2.179 97 G HA2 0.057 4.013 3.960 -0.006 0.000 0.260 97 G HA3 0.057 4.013 3.960 -0.006 0.000 0.260 97 G C 0.948 176.029 174.900 0.303 0.000 0.977 97 G CA 1.034 46.283 45.100 0.248 0.000 0.641 97 G HN 1.833 nan 8.290 nan 0.000 0.533 98 G N -0.803 108.145 108.800 0.246 0.000 2.592 98 G HA2 0.400 4.357 3.960 -0.006 0.000 0.684 98 G HA3 0.400 4.357 3.960 -0.006 0.000 0.684 98 G C -0.120 174.910 174.900 0.217 0.000 1.291 98 G CA 0.495 45.721 45.100 0.211 0.000 0.891 98 G HN 1.915 nan 8.290 nan 0.000 0.544 99 E N 0.424 120.721 120.200 0.163 0.000 2.404 99 E HA 0.416 4.763 4.350 -0.006 0.000 0.261 99 E C 0.086 176.765 176.600 0.131 0.000 1.074 99 E CA 0.339 56.828 56.400 0.147 0.000 0.917 99 E CB 0.455 30.212 29.700 0.095 0.000 0.965 99 E HN 0.623 nan 8.360 nan 0.000 0.433 100 E N -0.201 120.055 120.200 0.093 0.000 2.238 100 E HA -0.226 4.120 4.350 -0.006 0.000 0.219 100 E C -0.363 176.244 176.600 0.011 0.000 1.275 100 E CA 0.952 57.355 56.400 0.005 0.000 0.714 100 E CB -1.564 28.141 29.700 0.008 0.000 1.154 100 E HN 0.543 nan 8.360 nan 0.000 0.363 101 S N -0.523 115.232 115.700 0.091 0.000 2.625 101 S HA 0.344 4.810 4.470 -0.006 0.000 0.262 101 S C 1.982 176.628 174.600 0.077 0.000 1.223 101 S CA 0.039 58.335 58.200 0.160 0.000 0.993 101 S CB 0.560 63.955 63.200 0.325 0.000 1.051 101 S HN 0.413 nan 8.310 nan 0.000 0.562 102 I N 0.813 121.503 120.570 0.200 0.000 2.399 102 I HA -0.193 3.973 4.170 -0.006 0.000 0.254 102 I C 2.047 178.391 176.117 0.378 0.000 1.146 102 I CA 2.009 63.464 61.300 0.259 0.000 1.412 102 I CB -0.880 37.320 38.000 0.334 0.000 1.076 102 I HN 0.756 nan 8.210 nan 0.000 0.432 103 H N 1.332 120.533 119.070 0.219 0.000 2.546 103 H HA -0.014 4.538 4.556 -0.006 0.000 0.277 103 H C 1.814 177.194 175.328 0.087 0.000 1.004 103 H CA 1.476 57.607 56.048 0.139 0.000 1.231 103 H CB -0.912 28.908 29.762 0.096 0.000 1.382 103 H HN 0.582 nan 8.280 nan 0.000 0.580 104 T N -2.126 112.169 114.554 -0.432 0.000 3.069 104 T HA 0.190 4.536 4.350 -0.006 0.000 0.252 104 T C 0.567 175.231 174.700 -0.061 0.000 1.053 104 T CA -0.631 61.294 62.100 -0.292 0.000 0.964 104 T CB 0.519 69.153 68.868 -0.391 0.000 1.005 104 T HN -0.009 nan 8.240 nan 0.000 0.532 105 K N 1.288 121.724 120.400 0.059 0.000 2.095 105 K HA 0.529 4.845 4.320 -0.006 0.000 0.252 105 K C -0.402 176.348 176.600 0.249 0.000 0.977 105 K CA -0.832 55.513 56.287 0.098 0.000 0.900 105 K CB 1.660 34.167 32.500 0.012 0.000 1.060 105 K HN 0.236 nan 8.250 nan 0.000 0.449 106 L N 2.032 123.370 121.223 0.192 0.000 2.278 106 L HA 0.231 4.568 4.340 -0.006 0.000 0.287 106 L C -0.466 176.618 176.870 0.357 0.000 1.072 106 L CA -0.673 54.331 54.840 0.274 0.000 0.819 106 L CB 0.230 42.403 42.059 0.190 0.000 1.176 106 L HN 0.327 nan 8.230 nan 0.000 0.435 107 W N 2.007 123.398 121.300 0.151 0.000 2.375 107 W HA 0.410 5.067 4.660 -0.005 0.000 0.336 107 W C 0.758 177.454 176.519 0.295 0.000 1.160 107 W CA -0.766 56.703 57.345 0.207 0.000 1.266 107 W CB 1.009 30.627 29.460 0.263 0.000 1.195 107 W HN 0.422 nan 8.180 nan 0.000 0.599 108 T N -0.139 114.669 114.554 0.422 0.000 2.849 108 T HA 0.636 4.982 4.350 -0.006 0.000 0.284 108 T C -0.942 173.996 174.700 0.396 0.000 1.004 108 T CA -0.256 62.020 62.100 0.292 0.000 1.021 108 T CB 1.019 69.954 68.868 0.112 0.000 1.013 108 T HN 0.434 nan 8.240 nan 0.000 0.527 109 Y N -2.279 118.078 120.300 0.095 0.000 2.609 109 Y HA 0.778 5.324 4.550 -0.006 0.000 0.336 109 Y C -1.264 174.571 175.900 -0.109 0.000 1.129 109 Y CA -1.290 56.756 58.100 -0.090 0.000 1.040 109 Y CB 1.332 39.574 38.460 -0.364 0.000 1.310 109 Y HN 0.759 nan 8.280 nan 0.000 0.460 110 E N 1.548 121.751 120.200 0.004 0.000 2.292 110 E HA 0.607 4.953 4.350 -0.006 0.000 0.272 110 E C -1.697 174.912 176.600 0.015 0.000 0.881 110 E CA -1.245 55.139 56.400 -0.027 0.000 0.754 110 E CB 3.328 33.002 29.700 -0.043 0.000 1.201 110 E HN 0.536 nan 8.360 nan 0.000 0.425 111 V N 2.129 122.067 119.914 0.039 0.000 2.435 111 V HA 0.361 4.477 4.120 -0.006 0.000 0.290 111 V C -0.237 175.859 176.094 0.004 0.000 1.030 111 V CA -0.355 61.957 62.300 0.019 0.000 0.881 111 V CB 1.776 33.636 31.823 0.062 0.000 0.983 111 V HN 0.678 nan 8.190 nan 0.000 0.445 112 T N 3.368 117.919 114.554 -0.006 0.000 2.791 112 T HA 0.248 4.594 4.350 -0.006 0.000 0.288 112 T C -0.662 174.042 174.700 0.007 0.000 0.999 112 T CA -0.338 61.761 62.100 -0.001 0.000 0.952 112 T CB 0.924 69.788 68.868 -0.007 0.000 0.938 112 T HN 0.728 nan 8.240 nan 0.000 0.444 113 D N 3.314 123.721 120.400 0.011 0.000 2.316 113 D HA 0.224 4.860 4.640 -0.006 0.000 0.245 113 D C 0.409 176.714 176.300 0.009 0.000 1.171 113 D CA -0.469 53.541 54.000 0.016 0.000 0.856 113 D CB 0.764 41.576 40.800 0.019 0.000 1.090 113 D HN 0.433 nan 8.370 nan 0.000 0.476 114 L N 3.257 124.485 121.223 0.008 0.000 2.818 114 L HA 0.339 4.675 4.340 -0.006 0.000 0.243 114 L C 1.706 178.576 176.870 -0.001 0.000 1.185 114 L CA -0.028 54.812 54.840 0.001 0.000 0.988 114 L CB -0.004 42.053 42.059 -0.004 0.000 1.292 114 L HN 0.723 nan 8.230 nan 0.000 0.519 115 G N 1.146 109.949 108.800 0.004 0.000 4.269 115 G HA2 -0.428 3.529 3.960 -0.006 0.000 0.290 115 G HA3 -0.428 3.529 3.960 -0.006 0.000 0.290 115 G C 0.996 175.893 174.900 -0.004 0.000 1.570 115 G CA 0.435 45.536 45.100 0.001 0.000 1.072 115 G HN 0.314 nan 8.290 nan 0.000 0.681 116 A N 1.082 123.893 122.820 -0.014 0.000 2.168 116 A HA 0.502 4.819 4.320 -0.006 0.000 0.215 116 A C 0.964 178.525 177.584 -0.039 0.000 1.152 116 A CA 2.247 54.266 52.037 -0.029 0.000 0.716 116 A CB -0.132 18.849 19.000 -0.033 0.000 0.794 116 A HN 0.887 nan 8.150 nan 0.000 0.465 117 E N -0.849 119.341 120.200 -0.017 0.000 2.331 117 E HA 0.546 4.893 4.350 -0.006 0.000 0.275 117 E C -1.975 174.640 176.600 0.025 0.000 0.895 117 E CA -0.537 55.862 56.400 -0.003 0.000 0.753 117 E CB 2.264 31.960 29.700 -0.007 0.000 1.216 117 E HN -0.053 nan 8.360 nan 0.000 0.434 118 V N 3.715 123.666 119.914 0.063 0.000 2.540 118 V HA 0.342 4.458 4.120 -0.006 0.000 0.302 118 V C -0.702 175.431 176.094 0.065 0.000 1.035 118 V CA -0.666 61.673 62.300 0.066 0.000 0.873 118 V CB 1.804 33.683 31.823 0.094 0.000 0.992 118 V HN 0.695 nan 8.190 nan 0.000 0.428 119 Q N 2.920 122.733 119.800 0.021 0.000 2.312 119 Q HA 0.717 5.053 4.340 -0.006 0.000 0.263 119 Q C -1.353 174.604 176.000 -0.072 0.000 0.995 119 Q CA -0.746 55.050 55.803 -0.012 0.000 0.853 119 Q CB 2.899 31.627 28.738 -0.017 0.000 1.300 119 Q HN 0.557 nan 8.270 nan 0.000 0.448 120 V N 2.526 122.347 119.914 -0.156 0.000 2.349 120 V HA 0.312 4.429 4.120 -0.006 0.000 0.284 120 V C -0.484 175.363 176.094 -0.411 0.000 1.014 120 V CA -0.731 61.367 62.300 -0.337 0.000 0.826 120 V CB 1.272 32.805 31.823 -0.484 0.000 1.009 120 V HN 0.599 nan 8.190 nan 0.000 0.431 121 K N 4.879 125.082 120.400 -0.327 0.000 2.263 121 K HA 0.578 4.895 4.320 -0.006 0.000 0.272 121 K C -1.339 175.142 176.600 -0.198 0.000 1.033 121 K CA -0.410 55.769 56.287 -0.180 0.000 0.884 121 K CB 0.643 33.116 32.500 -0.046 0.000 1.107 121 K HN 0.454 nan 8.250 nan 0.000 0.460 122 F N 1.546 121.564 119.950 0.114 0.000 2.421 122 F HA 0.339 4.862 4.527 -0.006 0.000 0.337 122 F C 0.350 176.450 175.800 0.499 0.000 1.105 122 F CA -0.422 57.748 58.000 0.284 0.000 1.049 122 F CB 2.038 41.084 39.000 0.077 0.000 1.139 122 F HN 0.339 nan 8.300 nan 0.000 0.479 123 S N 3.250 119.370 115.700 0.699 0.000 2.542 123 S HA 0.851 5.318 4.470 -0.006 0.000 0.293 123 S C -1.543 173.133 174.600 0.126 0.000 1.089 123 S CA -0.636 57.822 58.200 0.430 0.000 0.961 123 S CB 2.189 65.510 63.200 0.202 0.000 1.062 123 S HN 0.492 nan 8.310 nan 0.000 0.483 124 L N 1.792 122.873 121.223 -0.236 0.000 2.653 124 L HA 0.654 4.990 4.340 -0.006 0.000 0.257 124 L C -1.862 174.803 176.870 -0.343 0.000 0.969 124 L CA -0.410 54.105 54.840 -0.542 0.000 0.869 124 L CB 1.869 43.071 42.059 -1.429 0.000 1.439 124 L HN 0.496 nan 8.230 nan 0.000 0.414 125 V N 2.299 122.056 119.914 -0.261 0.000 2.448 125 V HA 0.567 4.684 4.120 -0.006 0.000 0.295 125 V C -0.138 175.856 176.094 -0.166 0.000 1.025 125 V CA -0.484 61.714 62.300 -0.170 0.000 0.859 125 V CB 1.700 33.458 31.823 -0.109 0.000 0.988 125 V HN 0.771 nan 8.190 nan 0.000 0.431 126 S N 4.910 120.528 115.700 -0.136 0.000 2.411 126 S HA 0.367 4.833 4.470 -0.006 0.000 0.294 126 S C 0.141 174.706 174.600 -0.058 0.000 1.115 126 S CA -0.702 57.440 58.200 -0.097 0.000 1.071 126 S CB -0.210 62.941 63.200 -0.082 0.000 0.967 126 S HN 0.808 nan 8.310 nan 0.000 0.488 127 N N 3.489 122.166 118.700 -0.039 0.000 2.416 127 N HA 0.090 4.826 4.740 -0.006 0.000 0.246 127 N C -0.360 175.154 175.510 0.005 0.000 1.260 127 N CA -0.115 52.924 53.050 -0.019 0.000 0.897 127 N CB 0.293 38.773 38.487 -0.011 0.000 1.110 127 N HN 0.669 nan 8.380 nan 0.000 0.439 128 D N -0.143 120.261 120.400 0.007 0.000 2.488 128 D HA 0.189 4.825 4.640 -0.006 0.000 0.238 128 D C 1.251 177.576 176.300 0.043 0.000 1.138 128 D CA 1.618 55.632 54.000 0.023 0.000 0.873 128 D CB 0.123 40.933 40.800 0.016 0.000 1.183 128 D HN 0.679 nan 8.370 nan 0.000 0.458 129 G N 2.487 111.327 108.800 0.066 0.000 2.234 129 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.260 129 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.260 129 G C 0.629 175.588 174.900 0.098 0.000 0.987 129 G CA 0.470 45.617 45.100 0.079 0.000 0.625 129 G HN 0.734 nan 8.290 nan 0.000 0.532 130 T N 1.803 116.419 114.554 0.104 0.000 2.822 130 T HA 0.319 4.665 4.350 -0.006 0.000 0.288 130 T C 1.090 175.917 174.700 0.212 0.000 0.991 130 T CA 1.023 63.192 62.100 0.115 0.000 1.176 130 T CB 0.216 69.129 68.868 0.076 0.000 0.951 130 T HN 0.604 nan 8.240 nan 0.000 0.526 131 N N 1.880 120.681 118.700 0.167 0.000 2.713 131 N HA -0.245 4.492 4.740 -0.006 0.000 0.251 131 N C 1.134 176.715 175.510 0.118 0.000 1.117 131 N CA 1.965 55.133 53.050 0.196 0.000 0.770 131 N CB -1.348 37.322 38.487 0.304 0.000 1.137 131 N HN 1.152 nan 8.380 nan 0.000 0.566 132 G N -2.705 106.142 108.800 0.078 0.000 2.213 132 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.236 132 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.236 132 G C -0.131 174.724 174.900 -0.075 0.000 0.991 132 G CA 0.150 45.240 45.100 -0.017 0.000 0.629 132 G HN 0.394 nan 8.290 nan 0.000 0.517 133 Y N 2.082 122.389 120.300 0.011 0.000 2.402 133 Y HA 0.465 5.012 4.550 -0.005 0.000 0.333 133 Y C -1.744 174.115 175.900 -0.067 0.000 1.076 133 Y CA -2.016 56.059 58.100 -0.042 0.000 1.299 133 Y CB 0.739 39.194 38.460 -0.009 0.000 1.197 133 Y HN -0.002 nan 8.280 nan 0.000 0.517 134 P HA 0.207 nan 4.420 nan 0.000 0.269 134 P C 0.232 177.533 177.300 0.002 0.000 1.209 134 P CA 0.250 63.321 63.100 -0.047 0.000 0.776 134 P CB 1.151 32.744 31.700 -0.179 0.000 0.876 135 G N 1.509 110.310 108.800 0.001 0.000 2.694 135 G HA2 0.436 4.393 3.960 -0.006 0.000 0.246 135 G HA3 0.436 4.393 3.960 -0.006 0.000 0.246 135 G C -1.223 173.666 174.900 -0.018 0.000 1.205 135 G CA -0.816 44.275 45.100 -0.016 0.000 0.891 135 G HN 0.533 nan 8.290 nan 0.000 0.515 136 K N -0.533 119.852 120.400 -0.026 0.000 2.219 136 K HA 0.605 4.922 4.320 -0.006 0.000 0.258 136 K C -0.666 175.893 176.600 -0.070 0.000 1.008 136 K CA -0.210 56.053 56.287 -0.040 0.000 0.928 136 K CB 1.358 33.834 32.500 -0.040 0.000 0.983 136 K HN 0.301 nan 8.250 nan 0.000 0.484 137 I N 1.764 122.278 120.570 -0.092 0.000 2.389 137 I HA 0.149 4.315 4.170 -0.006 0.000 0.288 137 I C -0.507 175.522 176.117 -0.147 0.000 0.999 137 I CA -0.723 60.485 61.300 -0.153 0.000 1.129 137 I CB 1.744 39.623 38.000 -0.203 0.000 1.288 137 I HN 0.633 nan 8.210 nan 0.000 0.444 138 E N 7.534 127.651 120.200 -0.138 0.000 2.089 138 E HA 0.462 4.808 4.350 -0.006 0.000 0.284 138 E C -0.774 175.771 176.600 -0.091 0.000 1.023 138 E CA -0.302 56.039 56.400 -0.098 0.000 0.819 138 E CB 1.380 31.044 29.700 -0.061 0.000 1.076 138 E HN 0.487 nan 8.360 nan 0.000 0.396 139 M N 1.654 121.223 119.600 -0.052 0.000 2.644 139 M HA 0.395 4.872 4.480 -0.006 0.000 0.316 139 M C -0.253 176.175 176.300 0.213 0.000 1.200 139 M CA -0.681 54.664 55.300 0.076 0.000 0.944 139 M CB 2.112 34.818 32.600 0.176 0.000 1.691 139 M HN 0.427 nan 8.290 nan 0.000 0.471 140 S N 0.675 116.568 115.700 0.321 0.000 2.543 140 S HA 0.729 5.195 4.470 -0.006 0.000 0.271 140 S C -1.526 173.245 174.600 0.286 0.000 1.148 140 S CA -0.825 57.589 58.200 0.357 0.000 0.914 140 S CB 1.567 64.896 63.200 0.215 0.000 1.096 140 S HN 0.444 nan 8.310 nan 0.000 0.471 141 V N 2.927 122.977 119.914 0.226 0.000 2.444 141 V HA 0.586 4.703 4.120 -0.006 0.000 0.294 141 V C -0.303 175.721 176.094 -0.116 0.000 1.022 141 V CA -0.387 61.840 62.300 -0.122 0.000 0.850 141 V CB 1.859 33.469 31.823 -0.355 0.000 0.992 141 V HN 1.031 nan 8.190 nan 0.000 0.426 142 T N 4.668 119.089 114.554 -0.222 0.000 2.758 142 T HA 0.475 4.822 4.350 -0.006 0.000 0.285 142 T C -0.504 174.028 174.700 -0.280 0.000 0.981 142 T CA -0.355 61.656 62.100 -0.148 0.000 0.965 142 T CB 0.249 69.104 68.868 -0.023 0.000 0.927 142 T HN 0.562 nan 8.240 nan 0.000 0.448 143 H N 2.073 121.061 119.070 -0.137 0.000 2.459 143 H HA 0.594 5.146 4.556 -0.006 0.000 0.332 143 H C 0.101 175.350 175.328 -0.132 0.000 1.094 143 H CA -0.385 55.557 56.048 -0.176 0.000 1.224 143 H CB 1.657 30.963 29.762 -0.761 0.000 1.449 143 H HN 0.720 nan 8.280 nan 0.000 0.484 144 S N 2.991 118.829 115.700 0.230 0.000 2.569 144 S HA 0.645 5.112 4.470 -0.006 0.000 0.280 144 S C -1.265 173.600 174.600 0.443 0.000 1.111 144 S CA -0.836 57.499 58.200 0.226 0.000 0.887 144 S CB 2.460 65.732 63.200 0.120 0.000 1.095 144 S HN 0.343 nan 8.310 nan 0.000 0.476 145 F N 2.094 122.142 119.950 0.164 0.000 2.569 145 F HA 0.660 5.183 4.527 -0.006 0.000 0.312 145 F C -1.338 174.528 175.800 0.110 0.000 1.109 145 F CA -0.941 57.157 58.000 0.164 0.000 0.919 145 F CB 1.959 41.035 39.000 0.128 0.000 1.211 145 F HN 0.962 nan 8.300 nan 0.000 0.446 146 D N 1.962 122.147 120.400 -0.359 0.000 2.585 146 D HA 0.263 4.899 4.640 -0.006 0.000 0.254 146 D C 0.020 176.026 176.300 -0.490 0.000 1.067 146 D CA -0.475 53.340 54.000 -0.309 0.000 1.090 146 D CB 0.671 41.393 40.800 -0.130 0.000 1.408 146 D HN 0.334 nan 8.370 nan 0.000 0.554 147 D N -0.772 119.477 120.400 -0.251 0.000 2.350 147 D HA -0.066 4.570 4.640 -0.006 0.000 0.216 147 D C 0.203 176.407 176.300 -0.159 0.000 0.968 147 D CA 0.791 54.678 54.000 -0.188 0.000 0.894 147 D CB 0.021 40.764 40.800 -0.096 0.000 0.909 147 D HN 0.395 nan 8.370 nan 0.000 0.520 148 D N 0.553 120.858 120.400 -0.157 0.000 2.325 148 D HA -0.000 4.636 4.640 -0.006 0.000 0.225 148 D C 0.105 176.349 176.300 -0.094 0.000 1.096 148 D CA -0.066 53.880 54.000 -0.090 0.000 0.844 148 D CB 0.195 40.966 40.800 -0.048 0.000 0.925 148 D HN 0.048 nan 8.370 nan 0.000 0.513 149 N N 1.110 119.695 118.700 -0.192 0.000 2.747 149 N HA -0.169 4.567 4.740 -0.006 0.000 0.249 149 N C -0.481 175.203 175.510 0.290 0.000 1.107 149 N CA 0.759 53.812 53.050 0.006 0.000 0.707 149 N CB -1.188 37.372 38.487 0.122 0.000 1.054 149 N HN 0.402 nan 8.380 nan 0.000 0.555 150 K N 0.056 120.545 120.400 0.148 0.000 2.235 150 K HA 0.305 4.621 4.320 -0.006 0.000 0.266 150 K C -0.226 176.690 176.600 0.526 0.000 0.980 150 K CA -0.633 55.839 56.287 0.308 0.000 0.849 150 K CB 1.279 33.844 32.500 0.109 0.000 1.098 150 K HN 0.150 nan 8.250 nan 0.000 0.445 151 W N 5.738 127.269 121.300 0.386 0.000 2.294 151 W HA 0.332 4.989 4.660 -0.006 0.000 0.314 151 W C -0.926 175.740 176.519 0.244 0.000 1.044 151 W CA -1.194 56.322 57.345 0.284 0.000 1.284 151 W CB 0.554 29.933 29.460 -0.135 0.000 1.231 151 W HN 0.423 nan 8.180 nan 0.000 0.419 152 K N 6.715 127.240 120.400 0.208 0.000 2.207 152 K HA 0.665 4.981 4.320 -0.006 0.000 0.255 152 K C -1.221 175.321 176.600 -0.097 0.000 0.941 152 K CA -0.667 55.587 56.287 -0.054 0.000 0.825 152 K CB 1.203 33.705 32.500 0.004 0.000 1.119 152 K HN 0.556 nan 8.250 nan 0.000 0.430 153 I N 3.221 123.656 120.570 -0.226 0.000 2.389 153 I HA 0.252 4.418 4.170 -0.006 0.000 0.288 153 I C -0.933 175.047 176.117 -0.228 0.000 0.999 153 I CA -0.959 60.147 61.300 -0.324 0.000 1.129 153 I CB 1.468 39.232 38.000 -0.393 0.000 1.288 153 I HN 0.637 nan 8.210 nan 0.000 0.444 154 H N 6.019 124.853 119.070 -0.393 0.000 2.589 154 H HA 0.516 5.069 4.556 -0.006 0.000 0.335 154 H C -1.717 173.463 175.328 -0.246 0.000 1.019 154 H CA -0.521 55.404 56.048 -0.205 0.000 1.213 154 H CB 0.925 30.623 29.762 -0.106 0.000 1.472 154 H HN 0.358 nan 8.280 nan 0.000 0.508 155 Y N 2.583 122.625 120.300 -0.430 0.000 2.361 155 Y HA 0.439 4.986 4.550 -0.006 0.000 0.332 155 Y C 0.099 175.867 175.900 -0.221 0.000 1.101 155 Y CA -0.565 57.447 58.100 -0.146 0.000 1.137 155 Y CB 1.572 40.144 38.460 0.186 0.000 1.207 155 Y HN 0.587 nan 8.280 nan 0.000 0.463 156 E N 1.304 121.614 120.200 0.182 0.000 2.331 156 E HA 0.838 5.185 4.350 -0.006 0.000 0.275 156 E C -1.545 175.164 176.600 0.181 0.000 0.895 156 E CA -1.165 55.330 56.400 0.158 0.000 0.753 156 E CB 2.497 32.239 29.700 0.069 0.000 1.216 156 E HN 0.646 nan 8.360 nan 0.000 0.434 157 A N 2.573 125.453 122.820 0.099 0.000 2.589 157 A HA 0.710 5.026 4.320 -0.006 0.000 0.296 157 A C -1.702 175.794 177.584 -0.147 0.000 1.062 157 A CA -0.609 51.332 52.037 -0.161 0.000 0.686 157 A CB 1.282 19.831 19.000 -0.752 0.000 1.282 157 A HN 0.436 nan 8.150 nan 0.000 0.404 158 I N 1.021 121.484 120.570 -0.179 0.000 2.607 158 I HA 0.490 4.657 4.170 -0.006 0.000 0.290 158 I C -0.117 175.909 176.117 -0.151 0.000 1.129 158 I CA -0.297 60.929 61.300 -0.123 0.000 1.042 158 I CB 1.800 39.765 38.000 -0.059 0.000 1.242 158 I HN 0.613 nan 8.210 nan 0.000 0.421 159 S N 2.872 118.494 115.700 -0.130 0.000 2.537 159 S HA 0.380 4.846 4.470 -0.006 0.000 0.301 159 S C 0.362 174.925 174.600 -0.062 0.000 1.092 159 S CA -0.387 57.747 58.200 -0.110 0.000 1.048 159 S CB 1.492 64.623 63.200 -0.114 0.000 1.053 159 S HN 0.546 nan 8.310 nan 0.000 0.501 160 D N 2.264 122.634 120.400 -0.050 0.000 2.277 160 D HA 0.193 4.829 4.640 -0.006 0.000 0.208 160 D C -0.031 176.257 176.300 -0.021 0.000 0.962 160 D CA 1.128 55.110 54.000 -0.030 0.000 0.865 160 D CB 0.295 41.081 40.800 -0.024 0.000 0.939 160 D HN 0.434 nan 8.370 nan 0.000 0.510 161 K N 0.282 120.666 120.400 -0.027 0.000 2.443 161 K HA 0.247 4.563 4.320 -0.006 0.000 0.251 161 K C -1.183 175.399 176.600 -0.031 0.000 0.972 161 K CA -0.894 55.381 56.287 -0.020 0.000 0.833 161 K CB 1.923 34.413 32.500 -0.017 0.000 1.317 161 K HN -0.255 nan 8.250 nan 0.000 0.441 162 D N 1.417 121.804 120.400 -0.022 0.000 2.458 162 D HA 0.071 4.708 4.640 -0.006 0.000 0.243 162 D C 0.054 176.316 176.300 -0.064 0.000 1.146 162 D CA 0.904 54.889 54.000 -0.024 0.000 0.877 162 D CB 1.126 41.925 40.800 -0.002 0.000 1.176 162 D HN 0.402 nan 8.370 nan 0.000 0.461 163 T N 0.041 114.568 114.554 -0.045 0.000 2.587 163 T HA 0.616 4.962 4.350 -0.006 0.000 0.282 163 T C -1.398 173.311 174.700 0.016 0.000 1.018 163 T CA -0.494 61.574 62.100 -0.053 0.000 1.120 163 T CB 0.653 69.513 68.868 -0.013 0.000 1.538 163 T HN 0.128 nan 8.240 nan 0.000 0.480 164 V N 0.122 120.094 119.914 0.096 0.000 2.823 164 V HA 0.968 5.084 4.120 -0.006 0.000 0.312 164 V C -1.423 174.801 176.094 0.216 0.000 1.072 164 V CA -0.873 61.505 62.300 0.131 0.000 0.937 164 V CB 1.618 33.510 31.823 0.114 0.000 1.013 164 V HN 0.777 nan 8.190 nan 0.000 0.430 165 F N 2.915 122.808 119.950 -0.095 0.000 2.651 165 F HA 0.712 5.235 4.527 -0.007 0.000 0.329 165 F C -0.629 174.986 175.800 -0.308 0.000 1.186 165 F CA -0.402 57.440 58.000 -0.263 0.000 1.046 165 F CB 2.065 40.809 39.000 -0.426 0.000 1.296 165 F HN 0.804 nan 8.300 nan 0.000 0.497 166 N N 6.310 124.607 118.700 -0.671 0.000 3.029 166 N HA 0.289 5.025 4.740 -0.006 0.000 0.198 166 N C -3.300 171.912 175.510 -0.496 0.000 1.444 166 N CA -1.104 51.693 53.050 -0.422 0.000 0.784 166 N CB 1.561 39.956 38.487 -0.153 0.000 1.539 166 N HN 0.122 nan 8.380 nan 0.000 0.582 167 P HA 0.389 nan 4.420 nan 0.000 0.278 167 P C -0.430 176.597 177.300 -0.455 0.000 1.266 167 P CA -0.138 62.607 63.100 -0.592 0.000 0.807 167 P CB 1.710 32.991 31.700 -0.699 0.000 1.094 168 T N -1.726 112.673 114.554 -0.258 0.000 2.762 168 T HA 0.647 4.993 4.350 -0.006 0.000 0.301 168 T C -1.056 173.708 174.700 0.106 0.000 1.299 168 T CA -0.675 61.357 62.100 -0.113 0.000 1.005 168 T CB 0.896 69.728 68.868 -0.060 0.000 1.377 168 T HN 0.467 nan 8.240 nan 0.000 0.504 169 G N 0.663 109.591 108.800 0.215 0.000 2.368 169 G HA2 0.456 4.412 3.960 -0.006 0.000 0.320 169 G HA3 0.456 4.412 3.960 -0.006 0.000 0.320 169 G C -0.346 174.663 174.900 0.181 0.000 1.158 169 G CA -0.177 45.091 45.100 0.280 0.000 0.912 169 G HN 0.748 nan 8.290 nan 0.000 0.456 170 H N 3.130 122.238 119.070 0.063 0.000 2.577 170 H HA 0.224 4.777 4.556 -0.006 0.000 0.306 170 H C 0.592 175.871 175.328 -0.083 0.000 1.109 170 H CA -0.257 55.763 56.048 -0.047 0.000 1.063 170 H CB 0.478 30.189 29.762 -0.084 0.000 1.535 170 H HN 0.301 nan 8.280 nan 0.000 0.532 171 V N 1.372 121.297 119.914 0.018 0.000 2.963 171 V HA 0.023 4.140 4.120 -0.006 0.000 0.306 171 V C -0.774 175.154 176.094 -0.278 0.000 1.077 171 V CA 0.133 62.380 62.300 -0.088 0.000 1.124 171 V CB 0.590 32.319 31.823 -0.156 0.000 0.987 171 V HN 0.287 nan 8.190 nan 0.000 0.487 172 Y N 5.230 125.416 120.300 -0.191 0.000 2.341 172 Y HA 0.570 5.116 4.550 -0.006 0.000 0.338 172 Y C -0.165 175.560 175.900 -0.291 0.000 0.965 172 Y CA -0.333 57.681 58.100 -0.144 0.000 1.108 172 Y CB 1.633 40.049 38.460 -0.073 0.000 1.180 172 Y HN 0.571 nan 8.280 nan 0.000 0.458 173 F N 2.103 122.163 119.950 0.183 0.000 2.440 173 F HA 0.446 4.969 4.527 -0.006 0.000 0.328 173 F C 0.212 176.079 175.800 0.113 0.000 1.070 173 F CA -0.688 57.416 58.000 0.172 0.000 1.011 173 F CB 1.298 40.444 39.000 0.243 0.000 1.226 173 F HN 0.415 nan 8.300 nan 0.000 0.491 174 N N 2.325 121.230 118.700 0.342 0.000 2.793 174 N HA 0.153 4.889 4.740 -0.006 0.000 0.251 174 N C -0.297 175.408 175.510 0.326 0.000 1.308 174 N CA -0.139 53.066 53.050 0.258 0.000 0.781 174 N CB 0.583 39.109 38.487 0.066 0.000 1.439 174 N HN 0.615 nan 8.380 nan 0.000 0.562 175 L N 1.061 122.594 121.223 0.517 0.000 2.549 175 L HA 0.029 4.365 4.340 -0.006 0.000 0.229 175 L C 1.442 178.365 176.870 0.088 0.000 1.158 175 L CA 0.378 55.306 54.840 0.147 0.000 0.842 175 L CB -0.209 41.748 42.059 -0.169 0.000 0.952 175 L HN 0.385 nan 8.230 nan 0.000 0.452 176 N N 0.967 119.788 118.700 0.201 0.000 2.396 176 N HA -0.064 4.672 4.740 -0.006 0.000 0.180 176 N C 1.613 177.190 175.510 0.112 0.000 1.028 176 N CA 1.139 54.274 53.050 0.142 0.000 0.893 176 N CB 0.189 38.776 38.487 0.166 0.000 0.967 176 N HN 0.439 nan 8.380 nan 0.000 0.440 177 G N 1.069 109.947 108.800 0.130 0.000 2.153 177 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.252 177 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.252 177 G C -0.403 174.603 174.900 0.177 0.000 0.994 177 G CA 0.518 45.714 45.100 0.161 0.000 0.698 177 G HN 0.485 nan 8.290 nan 0.000 0.521 178 D N -1.102 119.370 120.400 0.120 0.000 2.763 178 D HA 0.626 5.262 4.640 -0.006 0.000 0.235 178 D C 1.005 177.330 176.300 0.041 0.000 1.334 178 D CA 0.363 54.424 54.000 0.101 0.000 0.950 178 D CB 0.963 41.823 40.800 0.101 0.000 1.433 178 D HN 0.473 nan 8.370 nan 0.000 0.580 179 A N 2.551 125.368 122.820 -0.005 0.000 2.076 179 A HA -0.114 4.202 4.320 -0.006 0.000 0.220 179 A C 1.758 179.330 177.584 -0.020 0.000 1.160 179 A CA 1.832 53.817 52.037 -0.086 0.000 0.653 179 A CB -0.345 18.566 19.000 -0.149 0.000 0.801 179 A HN 0.576 nan 8.150 nan 0.000 0.455 180 S N -0.748 114.969 115.700 0.028 0.000 2.603 180 S HA 0.114 4.580 4.470 -0.006 0.000 0.220 180 S C 0.216 174.837 174.600 0.035 0.000 0.967 180 S CA -0.116 58.105 58.200 0.036 0.000 0.920 180 S CB -0.129 63.100 63.200 0.049 0.000 0.773 180 S HN 0.582 nan 8.310 nan 0.000 0.529 181 E N 1.891 122.113 120.200 0.035 0.000 2.158 181 E HA 0.371 4.717 4.350 -0.006 0.000 0.271 181 E C -0.797 175.821 176.600 0.030 0.000 0.911 181 E CA -0.458 55.972 56.400 0.050 0.000 0.767 181 E CB 1.787 31.534 29.700 0.079 0.000 1.120 181 E HN 0.286 nan 8.360 nan 0.000 0.405 182 S N 1.512 117.228 115.700 0.028 0.000 2.568 182 S HA -0.007 4.459 4.470 -0.006 0.000 0.282 182 S C 1.057 175.654 174.600 -0.005 0.000 1.338 182 S CA -0.552 57.648 58.200 0.001 0.000 1.045 182 S CB 0.745 63.958 63.200 0.021 0.000 0.873 182 S HN 0.450 nan 8.310 nan 0.000 0.516 183 V N 2.574 122.440 119.914 -0.080 0.000 3.620 183 V HA 0.175 4.291 4.120 -0.006 0.000 0.286 183 V C 1.669 177.724 176.094 -0.066 0.000 1.288 183 V CA 0.979 63.081 62.300 -0.330 0.000 1.178 183 V CB -1.385 30.058 31.823 -0.634 0.000 0.986 183 V HN 0.983 nan 8.190 nan 0.000 0.431 184 E N 2.788 123.080 120.200 0.153 0.000 2.333 184 E HA -0.270 4.077 4.350 -0.006 0.000 0.198 184 E C 1.541 178.020 176.600 -0.201 0.000 1.007 184 E CA 1.570 58.070 56.400 0.167 0.000 0.845 184 E CB -0.531 29.351 29.700 0.302 0.000 0.766 184 E HN 0.768 nan 8.360 nan 0.000 0.507 185 N N 0.496 119.067 118.700 -0.214 0.000 2.398 185 N HA -0.053 4.683 4.740 -0.006 0.000 0.188 185 N C -0.444 175.119 175.510 0.088 0.000 1.122 185 N CA 0.142 52.948 53.050 -0.406 0.000 0.866 185 N CB -0.243 38.147 38.487 -0.162 0.000 0.970 185 N HN 0.162 nan 8.380 nan 0.000 0.462 186 H N -0.216 118.814 119.070 -0.067 0.000 2.482 186 H HA 0.651 5.203 4.556 -0.006 0.000 0.344 186 H C 0.556 175.881 175.328 -0.005 0.000 1.151 186 H CA -0.514 55.523 56.048 -0.019 0.000 1.300 186 H CB 1.117 30.844 29.762 -0.060 0.000 1.494 186 H HN 0.216 nan 8.280 nan 0.000 0.542 187 G N 0.867 109.707 108.800 0.066 0.000 2.348 187 G HA2 0.468 4.424 3.960 -0.006 0.000 0.312 187 G HA3 0.468 4.424 3.960 -0.006 0.000 0.312 187 G C -1.244 173.640 174.900 -0.027 0.000 1.126 187 G CA -0.400 44.752 45.100 0.086 0.000 0.865 187 G HN 0.467 nan 8.290 nan 0.000 0.474 188 L N 1.614 122.830 121.223 -0.012 0.000 2.386 188 L HA 0.764 5.101 4.340 -0.006 0.000 0.271 188 L C -0.210 176.660 176.870 -0.002 0.000 0.993 188 L CA -1.026 53.735 54.840 -0.131 0.000 0.819 188 L CB 2.015 43.773 42.059 -0.502 0.000 1.294 188 L HN 0.570 nan 8.230 nan 0.000 0.414 189 R N 4.933 125.397 120.500 -0.060 0.000 2.513 189 R HA 0.765 5.101 4.340 -0.006 0.000 0.301 189 R C -2.246 174.010 176.300 -0.073 0.000 0.968 189 R CA -0.758 55.334 56.100 -0.014 0.000 0.872 189 R CB 1.577 31.852 30.300 -0.040 0.000 1.177 189 R HN 0.706 nan 8.270 nan 0.000 0.444 190 L N 3.754 124.964 121.223 -0.021 0.000 2.528 190 L HA 0.495 4.832 4.340 -0.006 0.000 0.267 190 L C -0.893 175.971 176.870 -0.011 0.000 0.961 190 L CA -0.051 54.752 54.840 -0.062 0.000 0.866 190 L CB 2.035 44.014 42.059 -0.132 0.000 1.248 190 L HN 0.790 nan 8.230 nan 0.000 0.404 191 A N 4.551 127.354 122.820 -0.029 0.000 3.051 191 A HA 0.718 5.034 4.320 -0.006 0.000 0.257 191 A C 0.274 177.882 177.584 0.039 0.000 1.785 191 A CA 0.497 52.533 52.037 -0.003 0.000 1.420 191 A CB -1.053 17.930 19.000 -0.029 0.000 1.063 191 A HN 1.037 nan 8.150 nan 0.000 0.630 192 A N -0.383 122.485 122.820 0.079 0.000 2.398 192 A HA 0.642 4.958 4.320 -0.006 0.000 0.301 192 A C 0.586 178.258 177.584 0.146 0.000 1.041 192 A CA -0.243 51.879 52.037 0.142 0.000 0.711 192 A CB 1.091 20.245 19.000 0.257 0.000 1.240 192 A HN 0.327 nan 8.150 nan 0.000 0.420 193 S N 0.675 116.444 115.700 0.116 0.000 2.511 193 S HA 0.214 4.680 4.470 -0.006 0.000 0.214 193 S C 0.743 175.401 174.600 0.098 0.000 0.997 193 S CA 0.302 58.554 58.200 0.086 0.000 0.908 193 S CB 0.098 63.331 63.200 0.055 0.000 0.803 193 S HN 0.701 nan 8.310 nan 0.000 0.504 194 R N 0.153 120.735 120.500 0.136 0.000 2.808 194 R HA 0.645 4.981 4.340 -0.006 0.000 0.272 194 R C -1.204 175.210 176.300 0.189 0.000 0.995 194 R CA -0.764 55.422 56.100 0.143 0.000 0.917 194 R CB 1.915 32.276 30.300 0.100 0.000 1.217 194 R HN 0.314 nan 8.270 nan 0.000 0.471 195 F N -1.505 118.361 119.950 -0.141 0.000 2.650 195 F HA 0.741 5.265 4.527 -0.005 0.000 0.320 195 F C -1.378 174.303 175.800 -0.198 0.000 1.091 195 F CA -1.345 56.462 58.000 -0.322 0.000 0.962 195 F CB 1.464 40.003 39.000 -0.768 0.000 1.363 195 F HN 0.107 nan 8.300 nan 0.000 0.482 196 V N 3.174 122.743 119.914 -0.575 0.000 2.313 196 V HA 0.381 4.497 4.120 -0.006 0.000 0.278 196 V C -2.277 173.373 176.094 -0.739 0.000 1.017 196 V CA -1.832 60.158 62.300 -0.516 0.000 0.823 196 V CB 0.822 32.500 31.823 -0.241 0.000 1.010 196 V HN 0.526 nan 8.190 nan 0.000 0.443 197 P HA 0.337 nan 4.420 nan 0.000 0.274 197 P C -0.660 176.520 177.300 -0.201 0.000 1.231 197 P CA -0.248 62.542 63.100 -0.515 0.000 0.790 197 P CB 0.950 32.438 31.700 -0.353 0.000 0.951 198 L N 1.971 123.149 121.223 -0.076 0.000 2.343 198 L HA 0.353 4.689 4.340 -0.006 0.000 0.275 198 L C 2.002 178.848 176.870 -0.040 0.000 1.056 198 L CA -0.639 54.155 54.840 -0.076 0.000 0.804 198 L CB 0.918 42.919 42.059 -0.096 0.000 1.203 198 L HN 0.412 nan 8.230 nan 0.000 0.440 199 K N 0.654 121.027 120.400 -0.044 0.000 2.026 199 K HA -0.135 4.181 4.320 -0.006 0.000 0.208 199 K C -0.055 176.540 176.600 -0.008 0.000 1.048 199 K CA 1.916 58.188 56.287 -0.026 0.000 0.929 199 K CB 0.285 32.767 32.500 -0.029 0.000 0.713 199 K HN 0.913 nan 8.250 nan 0.000 0.439 200 D N -3.438 116.957 120.400 -0.009 0.000 3.182 200 D HA -0.154 4.483 4.640 -0.006 0.000 0.352 200 D C 0.230 176.531 176.300 0.001 0.000 1.421 200 D CA -0.505 53.498 54.000 0.005 0.000 0.912 200 D CB -0.201 40.601 40.800 0.004 0.000 1.461 200 D HN 0.023 nan 8.370 nan 0.000 0.548 201 Q N -0.140 119.666 119.800 0.010 0.000 2.297 201 Q HA -0.174 4.163 4.340 -0.006 0.000 0.208 201 Q C 1.101 177.098 176.000 -0.004 0.000 0.981 201 Q CA 2.484 58.295 55.803 0.012 0.000 0.876 201 Q CB -0.650 28.101 28.738 0.023 0.000 0.921 201 Q HN 0.629 nan 8.270 nan 0.000 0.446 202 T N -2.742 111.803 114.554 -0.014 0.000 3.085 202 T HA 0.019 4.365 4.350 -0.006 0.000 0.263 202 T C 0.239 174.909 174.700 -0.050 0.000 1.127 202 T CA 0.750 62.834 62.100 -0.026 0.000 1.103 202 T CB -0.120 68.734 68.868 -0.024 0.000 0.921 202 T HN 0.619 nan 8.240 nan 0.000 0.510 203 E N 0.435 120.602 120.200 -0.055 0.000 3.413 203 E HA -0.178 4.168 4.350 -0.006 0.000 0.300 203 E C 0.214 176.755 176.600 -0.098 0.000 0.891 203 E CA 0.556 56.903 56.400 -0.089 0.000 1.050 203 E CB -2.321 27.308 29.700 -0.118 0.000 1.534 203 E HN 0.905 nan 8.360 nan 0.000 0.436 204 I N -1.917 118.608 120.570 -0.075 0.000 2.886 204 I HA 0.325 4.491 4.170 -0.006 0.000 0.299 204 I C 1.223 177.293 176.117 -0.077 0.000 1.044 204 I CA -1.163 60.093 61.300 -0.074 0.000 1.310 204 I CB 0.585 38.552 38.000 -0.055 0.000 1.441 204 I HN -0.113 nan 8.210 nan 0.000 0.578 205 V N 1.992 121.859 119.914 -0.079 0.000 2.843 205 V HA 0.187 4.304 4.120 -0.006 0.000 0.305 205 V C 1.431 177.482 176.094 -0.071 0.000 1.065 205 V CA -0.173 62.075 62.300 -0.086 0.000 1.116 205 V CB 0.763 32.533 31.823 -0.087 0.000 0.968 205 V HN 0.989 nan 8.190 nan 0.000 0.487 206 R N 2.615 123.066 120.500 -0.081 0.000 2.092 206 R HA 0.170 4.506 4.340 -0.006 0.000 0.231 206 R C 1.661 177.930 176.300 -0.052 0.000 1.119 206 R CA 1.640 57.704 56.100 -0.061 0.000 0.970 206 R CB -0.254 30.007 30.300 -0.066 0.000 0.864 206 R HN 1.377 nan 8.270 nan 0.000 0.440 207 G N 0.034 108.798 108.800 -0.060 0.000 2.296 207 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.188 207 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.188 207 G C -0.664 174.209 174.900 -0.045 0.000 1.000 207 G CA 0.067 45.139 45.100 -0.045 0.000 0.672 207 G HN 0.528 nan 8.290 nan 0.000 0.483 208 D N 0.169 120.534 120.400 -0.059 0.000 2.374 208 D HA 0.656 5.292 4.640 -0.006 0.000 0.239 208 D C -0.287 175.967 176.300 -0.077 0.000 0.991 208 D CA -0.918 53.051 54.000 -0.052 0.000 0.960 208 D CB 1.848 42.626 40.800 -0.036 0.000 1.284 208 D HN 0.233 nan 8.370 nan 0.000 0.512 209 I N 0.622 121.163 120.570 -0.049 0.000 2.389 209 I HA 0.274 4.440 4.170 -0.006 0.000 0.288 209 I C -0.539 175.581 176.117 0.005 0.000 0.999 209 I CA -1.043 60.233 61.300 -0.041 0.000 1.129 209 I CB 1.980 39.970 38.000 -0.016 0.000 1.288 209 I HN 0.069 nan 8.210 nan 0.000 0.444 210 V N 5.112 125.054 119.914 0.048 0.000 2.513 210 V HA 0.249 4.366 4.120 -0.006 0.000 0.299 210 V C -0.087 176.111 176.094 0.175 0.000 1.035 210 V CA -0.705 61.671 62.300 0.128 0.000 0.889 210 V CB 2.105 34.062 31.823 0.222 0.000 0.988 210 V HN 0.676 nan 8.190 nan 0.000 0.440 211 D N 3.573 124.032 120.400 0.098 0.000 2.351 211 D HA 0.199 4.835 4.640 -0.006 0.000 0.251 211 D C 0.448 176.764 176.300 0.027 0.000 1.137 211 D CA -0.146 53.891 54.000 0.063 0.000 0.879 211 D CB 1.494 42.315 40.800 0.036 0.000 1.181 211 D HN 0.557 nan 8.370 nan 0.000 0.448 212 I N 0.192 120.755 120.570 -0.013 0.000 4.081 212 I HA 0.218 4.384 4.170 -0.006 0.000 0.333 212 I C 0.578 176.645 176.117 -0.082 0.000 1.413 212 I CA -0.733 60.505 61.300 -0.104 0.000 1.110 212 I CB 0.071 37.921 38.000 -0.251 0.000 1.082 212 I HN -0.030 nan 8.210 nan 0.000 0.402 213 K N 3.239 123.614 120.400 -0.041 0.000 2.524 213 K HA 0.028 4.344 4.320 -0.006 0.000 0.279 213 K C 0.111 176.672 176.600 -0.065 0.000 0.993 213 K CA 0.357 56.617 56.287 -0.045 0.000 1.030 213 K CB -0.024 32.461 32.500 -0.024 0.000 0.891 213 K HN 0.363 nan 8.250 nan 0.000 0.488 214 N N -0.295 118.354 118.700 -0.084 0.000 2.800 214 N HA -0.164 4.572 4.740 -0.006 0.000 0.250 214 N C 0.049 175.494 175.510 -0.108 0.000 1.078 214 N CA 1.722 54.717 53.050 -0.091 0.000 0.804 214 N CB -1.651 36.798 38.487 -0.063 0.000 1.135 214 N HN 0.854 nan 8.380 nan 0.000 0.565 215 T N -3.512 110.962 114.554 -0.134 0.000 2.922 215 T HA 0.392 4.739 4.350 -0.006 0.000 0.281 215 T C 0.802 175.384 174.700 -0.197 0.000 1.005 215 T CA -0.608 61.406 62.100 -0.143 0.000 0.982 215 T CB 1.528 70.305 68.868 -0.153 0.000 1.158 215 T HN -0.200 nan 8.240 nan 0.000 0.566 216 D N -0.069 120.221 120.400 -0.183 0.000 2.378 216 D HA 0.030 4.667 4.640 -0.006 0.000 0.222 216 D C 1.392 177.514 176.300 -0.298 0.000 0.980 216 D CA 0.627 54.491 54.000 -0.227 0.000 0.907 216 D CB -0.037 40.681 40.800 -0.135 0.000 0.899 216 D HN 0.417 nan 8.370 nan 0.000 0.527 217 L N 0.267 121.347 121.223 -0.239 0.000 2.667 217 L HA 0.107 4.444 4.340 -0.006 0.000 0.232 217 L C 0.552 177.364 176.870 -0.097 0.000 1.138 217 L CA -0.208 54.568 54.840 -0.107 0.000 0.921 217 L CB 0.358 42.323 42.059 -0.156 0.000 1.180 217 L HN -0.250 nan 8.230 nan 0.000 0.487 218 D N 0.165 120.381 120.400 -0.306 0.000 2.365 218 D HA 0.078 4.714 4.640 -0.006 0.000 0.237 218 D C -0.013 176.056 176.300 -0.385 0.000 1.190 218 D CA -0.070 53.798 54.000 -0.221 0.000 0.867 218 D CB 0.543 41.231 40.800 -0.187 0.000 1.050 218 D HN 0.010 nan 8.370 nan 0.000 0.491 219 F N 2.401 122.292 119.950 -0.098 0.000 2.735 219 F HA 0.299 4.822 4.527 -0.006 0.000 0.304 219 F C 1.985 177.732 175.800 -0.088 0.000 1.119 219 F CA -0.505 57.428 58.000 -0.112 0.000 1.280 219 F CB 0.357 39.260 39.000 -0.162 0.000 0.994 219 F HN 0.213 nan 8.300 nan 0.000 0.520 220 R N 0.092 120.620 120.500 0.047 0.000 2.117 220 R HA -0.108 4.228 4.340 -0.006 0.000 0.243 220 R C 0.571 176.877 176.300 0.010 0.000 1.143 220 R CA 1.125 57.239 56.100 0.022 0.000 0.968 220 R CB -0.077 30.226 30.300 0.004 0.000 0.863 220 R HN 0.336 nan 8.270 nan 0.000 0.444 221 Q N 0.763 120.560 119.800 -0.004 0.000 2.307 221 Q HA 0.110 4.446 4.340 -0.006 0.000 0.262 221 Q C -0.905 175.105 176.000 0.016 0.000 0.961 221 Q CA -0.363 55.436 55.803 -0.006 0.000 0.882 221 Q CB 2.019 30.741 28.738 -0.026 0.000 1.264 221 Q HN 0.137 nan 8.270 nan 0.000 0.446 222 E N 3.626 123.849 120.200 0.038 0.000 2.529 222 E HA -0.079 4.268 4.350 -0.006 0.000 0.259 222 E C -0.866 175.776 176.600 0.070 0.000 0.966 222 E CA 0.699 57.147 56.400 0.079 0.000 0.937 222 E CB 0.476 30.216 29.700 0.068 0.000 0.923 222 E HN 0.432 nan 8.360 nan 0.000 0.468 223 K N 3.206 123.691 120.400 0.141 0.000 2.536 223 K HA 0.285 4.602 4.320 -0.006 0.000 0.269 223 K C -0.766 175.924 176.600 0.151 0.000 0.965 223 K CA -1.111 55.211 56.287 0.059 0.000 0.860 223 K CB 1.052 33.484 32.500 -0.112 0.000 1.423 223 K HN 0.261 nan 8.250 nan 0.000 0.438 224 Q N 1.393 121.218 119.800 0.042 0.000 2.392 224 Q HA 0.079 4.415 4.340 -0.006 0.000 0.262 224 Q C 1.090 177.137 176.000 0.078 0.000 1.003 224 Q CA 0.180 56.020 55.803 0.062 0.000 0.888 224 Q CB 0.863 29.648 28.738 0.078 0.000 1.260 224 Q HN 0.668 nan 8.270 nan 0.000 0.435 225 L N 1.324 122.512 121.223 -0.057 0.000 2.275 225 L HA -0.212 4.124 4.340 -0.006 0.000 0.215 225 L C 2.249 178.831 176.870 -0.481 0.000 1.119 225 L CA 1.226 55.862 54.840 -0.340 0.000 0.790 225 L CB -0.328 41.380 42.059 -0.585 0.000 0.919 225 L HN 0.685 nan 8.230 nan 0.000 0.443 226 S N -0.581 115.044 115.700 -0.125 0.000 2.420 226 S HA -0.232 4.234 4.470 -0.006 0.000 0.237 226 S C 1.513 176.123 174.600 0.016 0.000 1.023 226 S CA 1.732 59.972 58.200 0.068 0.000 0.991 226 S CB -0.794 62.552 63.200 0.244 0.000 0.792 226 S HN 0.520 nan 8.310 nan 0.000 0.488 227 N N 2.413 121.091 118.700 -0.037 0.000 2.166 227 N HA 0.069 4.806 4.740 -0.006 0.000 0.186 227 N C 1.945 177.413 175.510 -0.070 0.000 1.019 227 N CA 1.273 54.287 53.050 -0.060 0.000 0.856 227 N CB -0.462 37.944 38.487 -0.134 0.000 0.993 227 N HN 0.593 nan 8.380 nan 0.000 0.426 228 A N 0.402 123.161 122.820 -0.102 0.000 1.872 228 A HA 0.009 4.325 4.320 -0.006 0.000 0.214 228 A C 1.833 179.429 177.584 0.019 0.000 1.187 228 A CA 0.795 52.791 52.037 -0.068 0.000 0.614 228 A CB -0.875 18.078 19.000 -0.078 0.000 0.826 228 A HN 0.283 nan 8.150 nan 0.000 0.442 229 F N 0.378 120.317 119.950 -0.019 0.000 2.269 229 F HA -0.176 4.347 4.527 -0.006 0.000 0.301 229 F C 1.887 177.721 175.800 0.058 0.000 1.082 229 F CA 0.687 58.662 58.000 -0.040 0.000 1.360 229 F CB -0.095 38.842 39.000 -0.105 0.000 1.041 229 F HN 0.238 nan 8.300 nan 0.000 0.512 230 N N -0.155 118.682 118.700 0.227 0.000 2.353 230 N HA -0.035 4.701 4.740 -0.006 0.000 0.185 230 N C 0.631 176.207 175.510 0.110 0.000 1.098 230 N CA 0.185 53.332 53.050 0.161 0.000 0.872 230 N CB -0.030 38.529 38.487 0.119 0.000 0.970 230 N HN -0.055 nan 8.380 nan 0.000 0.467 231 S N 1.693 117.449 115.700 0.094 0.000 2.563 231 S HA -0.001 4.465 4.470 -0.006 0.000 0.284 231 S C 0.971 175.618 174.600 0.077 0.000 1.331 231 S CA -0.356 57.880 58.200 0.060 0.000 1.047 231 S CB 0.305 63.526 63.200 0.035 0.000 0.859 231 S HN 0.433 nan 8.310 nan 0.000 0.514 232 N N 3.936 122.669 118.700 0.055 0.000 2.238 232 N HA 0.135 4.872 4.740 -0.006 0.000 0.222 232 N C -0.127 175.416 175.510 0.055 0.000 1.133 232 N CA -0.157 52.930 53.050 0.061 0.000 0.854 232 N CB -0.332 38.186 38.487 0.052 0.000 1.041 232 N HN 0.516 nan 8.380 nan 0.000 0.510 233 M N 0.850 120.479 119.600 0.047 0.000 2.250 233 M HA -0.029 4.447 4.480 -0.006 0.000 0.337 233 M C 1.735 178.080 176.300 0.074 0.000 1.161 233 M CA 0.203 55.529 55.300 0.043 0.000 1.088 233 M CB 0.911 33.522 32.600 0.019 0.000 1.639 233 M HN 0.256 nan 8.290 nan 0.000 0.447 234 E N 2.172 122.417 120.200 0.076 0.000 2.086 234 E HA -0.284 4.062 4.350 -0.006 0.000 0.200 234 E C 1.306 177.985 176.600 0.131 0.000 1.012 234 E CA 1.781 58.236 56.400 0.092 0.000 0.812 234 E CB 0.148 29.897 29.700 0.081 0.000 0.743 234 E HN 0.688 nan 8.360 nan 0.000 0.453 235 Q N -0.005 119.891 119.800 0.159 0.000 2.167 235 Q HA -0.084 4.253 4.340 -0.006 0.000 0.202 235 Q C 2.394 178.559 176.000 0.276 0.000 0.970 235 Q CA 0.998 56.944 55.803 0.238 0.000 0.855 235 Q CB -0.039 28.872 28.738 0.288 0.000 0.911 235 Q HN 0.273 nan 8.270 nan 0.000 0.438 236 V N 1.167 121.201 119.914 0.201 0.000 2.453 236 V HA -0.219 3.897 4.120 -0.006 0.000 0.247 236 V C 2.255 178.478 176.094 0.214 0.000 1.048 236 V CA 1.475 63.909 62.300 0.223 0.000 1.049 236 V CB -0.402 31.520 31.823 0.165 0.000 0.672 236 V HN 0.362 nan 8.190 nan 0.000 0.457 237 Q N -0.669 119.231 119.800 0.166 0.000 2.167 237 Q HA -0.171 4.165 4.340 -0.006 0.000 0.202 237 Q C 2.257 178.342 176.000 0.142 0.000 0.970 237 Q CA 1.325 57.214 55.803 0.143 0.000 0.855 237 Q CB -0.232 28.570 28.738 0.106 0.000 0.911 237 Q HN 0.536 nan 8.270 nan 0.000 0.438 238 L N 0.688 122.003 121.223 0.153 0.000 2.017 238 L HA -0.149 4.187 4.340 -0.006 0.000 0.208 238 L C 2.082 179.036 176.870 0.140 0.000 1.073 238 L CA 1.624 56.544 54.840 0.134 0.000 0.745 238 L CB -0.254 41.889 42.059 0.140 0.000 0.894 238 L HN 0.177 nan 8.230 nan 0.000 0.432 239 V N -4.823 115.205 119.914 0.190 0.000 3.660 239 V HA 0.256 4.372 4.120 -0.006 0.000 0.276 239 V C 1.108 177.340 176.094 0.230 0.000 1.317 239 V CA 0.326 62.741 62.300 0.191 0.000 1.097 239 V CB -0.603 31.336 31.823 0.193 0.000 0.863 239 V HN 0.532 nan 8.190 nan 0.000 0.438 240 K N 0.613 121.158 120.400 0.243 0.000 3.161 240 K HA -0.022 4.295 4.320 -0.006 0.000 0.270 240 K C 0.411 177.268 176.600 0.428 0.000 1.115 240 K CA 0.779 57.246 56.287 0.301 0.000 0.789 240 K CB -1.651 31.002 32.500 0.255 0.000 1.256 240 K HN 1.359 nan 8.250 nan 0.000 0.492 241 G N -1.061 107.955 108.800 0.360 0.000 2.384 241 G HA2 0.209 4.165 3.960 -0.006 0.000 0.150 241 G HA3 0.209 4.165 3.960 -0.006 0.000 0.150 241 G C -1.387 173.711 174.900 0.329 0.000 1.269 241 G CA -0.569 44.728 45.100 0.328 0.000 1.094 241 G HN 0.100 nan 8.290 nan 0.000 0.467 242 I N 0.828 121.578 120.570 0.299 0.000 2.530 242 I HA 0.641 4.808 4.170 -0.006 0.000 0.297 242 I C -1.056 175.306 176.117 0.408 0.000 1.011 242 I CA -0.459 61.088 61.300 0.412 0.000 1.107 242 I CB 2.200 40.380 38.000 0.300 0.000 1.285 242 I HN 0.436 nan 8.210 nan 0.000 0.436 243 D N 3.610 124.284 120.400 0.457 0.000 3.449 243 D HA 0.269 4.906 4.640 -0.006 0.000 0.262 243 D C -1.091 175.111 176.300 -0.164 0.000 1.343 243 D CA -0.311 53.812 54.000 0.205 0.000 0.787 243 D CB 0.183 41.058 40.800 0.125 0.000 1.412 243 D HN 0.561 nan 8.370 nan 0.000 0.652 244 H N -1.025 118.187 119.070 0.236 0.000 3.008 244 H HA 0.580 5.132 4.556 -0.006 0.000 0.354 244 H C -2.540 172.858 175.328 0.116 0.000 1.252 244 H CA -1.531 54.576 56.048 0.099 0.000 1.117 244 H CB 2.042 31.841 29.762 0.061 0.000 1.857 244 H HN -0.085 nan 8.280 nan 0.000 0.547 245 P HA 0.202 nan 4.420 nan 0.000 0.292 245 P C -1.087 176.187 177.300 -0.042 0.000 1.287 245 P CA -0.230 62.926 63.100 0.095 0.000 0.800 245 P CB 0.523 32.229 31.700 0.011 0.000 0.945 246 F N 2.095 122.143 119.950 0.164 0.000 2.458 246 F HA 0.381 4.904 4.527 -0.006 0.000 0.336 246 F C 0.375 176.243 175.800 0.113 0.000 1.114 246 F CA -0.669 57.434 58.000 0.171 0.000 0.987 246 F CB 1.066 40.153 39.000 0.145 0.000 1.130 246 F HN -0.021 nan 8.300 nan 0.000 0.458 247 L N 5.143 126.491 121.223 0.209 0.000 2.260 247 L HA 0.341 4.678 4.340 -0.006 0.000 0.289 247 L C -0.278 176.674 176.870 0.137 0.000 1.057 247 L CA -0.553 54.369 54.840 0.137 0.000 0.811 247 L CB 0.505 42.615 42.059 0.085 0.000 1.184 247 L HN 0.463 nan 8.230 nan 0.000 0.429 248 L N 3.449 124.737 121.223 0.109 0.000 2.490 248 L HA 0.007 4.343 4.340 -0.006 0.000 0.274 248 L C 1.048 177.954 176.870 0.059 0.000 1.201 248 L CA -0.210 54.678 54.840 0.078 0.000 0.869 248 L CB 0.502 42.592 42.059 0.051 0.000 1.123 248 L HN 0.611 nan 8.230 nan 0.000 0.484 249 D N 1.153 121.583 120.400 0.050 0.000 2.149 249 D HA -0.060 4.576 4.640 -0.006 0.000 0.201 249 D C 0.464 176.780 176.300 0.027 0.000 0.972 249 D CA 1.380 55.403 54.000 0.038 0.000 0.835 249 D CB 0.242 41.062 40.800 0.033 0.000 0.966 249 D HN 0.527 nan 8.370 nan 0.000 0.476 250 Q N 0.062 119.874 119.800 0.020 0.000 2.321 250 Q HA 0.429 4.765 4.340 -0.006 0.000 0.270 250 Q C -0.798 175.211 176.000 0.015 0.000 1.032 250 Q CA -0.376 55.436 55.803 0.015 0.000 0.784 250 Q CB 2.697 31.441 28.738 0.010 0.000 1.264 250 Q HN -0.004 nan 8.270 nan 0.000 0.448 251 L N 1.494 122.727 121.223 0.017 0.000 2.379 251 L HA 0.889 5.225 4.340 -0.006 0.000 0.269 251 L C 0.440 177.321 176.870 0.019 0.000 1.084 251 L CA -0.520 54.331 54.840 0.018 0.000 0.802 251 L CB 1.195 43.265 42.059 0.018 0.000 1.175 251 L HN 0.850 nan 8.230 nan 0.000 0.448 252 G N 1.185 109.998 108.800 0.023 0.000 2.397 252 G HA2 0.009 3.966 3.960 -0.006 0.000 0.453 252 G HA3 0.009 3.966 3.960 -0.006 0.000 0.453 252 G C -0.510 174.420 174.900 0.050 0.000 1.579 252 G CA -0.778 44.340 45.100 0.029 0.000 0.906 252 G HN 0.465 nan 8.290 nan 0.000 0.675 253 L N 1.070 122.322 121.223 0.049 0.000 2.376 253 L HA 0.120 4.457 4.340 -0.006 0.000 0.219 253 L C 2.509 179.456 176.870 0.130 0.000 1.133 253 L CA 2.564 57.450 54.840 0.076 0.000 0.816 253 L CB -0.196 41.880 42.059 0.029 0.000 0.933 253 L HN 0.757 nan 8.230 nan 0.000 0.449 254 D N -0.778 119.679 120.400 0.095 0.000 2.277 254 D HA -0.177 4.459 4.640 -0.006 0.000 0.208 254 D C 0.951 177.375 176.300 0.207 0.000 0.962 254 D CA 0.319 54.380 54.000 0.101 0.000 0.865 254 D CB -0.023 40.804 40.800 0.046 0.000 0.939 254 D HN 0.313 nan 8.370 nan 0.000 0.510 255 K N 1.118 121.629 120.400 0.186 0.000 2.130 255 K HA 0.090 4.407 4.320 -0.006 0.000 0.268 255 K C -0.357 176.233 176.600 -0.016 0.000 0.983 255 K CA -0.563 55.793 56.287 0.114 0.000 0.893 255 K CB 1.455 33.971 32.500 0.027 0.000 1.066 255 K HN -0.179 nan 8.250 nan 0.000 0.450 256 E N 3.724 123.816 120.200 -0.180 0.000 2.081 256 E HA -0.052 4.295 4.350 -0.006 0.000 0.270 256 E C 0.301 176.645 176.600 -0.426 0.000 1.180 256 E CA -0.195 55.804 56.400 -0.669 0.000 0.926 256 E CB 0.670 30.093 29.700 -0.461 0.000 1.035 256 E HN 0.544 nan 8.360 nan 0.000 0.418 257 Q N 2.066 121.597 119.800 -0.449 0.000 2.187 257 Q HA 0.070 4.407 4.340 -0.006 0.000 0.199 257 Q C 0.153 176.002 176.000 -0.252 0.000 0.957 257 Q CA 0.807 56.456 55.803 -0.257 0.000 0.857 257 Q CB 0.503 29.131 28.738 -0.183 0.000 0.929 257 Q HN 0.502 nan 8.270 nan 0.000 0.453 258 A N 0.268 122.869 122.820 -0.365 0.000 2.606 258 A HA 0.726 5.043 4.320 -0.006 0.000 0.293 258 A C -1.219 176.116 177.584 -0.414 0.000 1.082 258 A CA -0.684 51.145 52.037 -0.347 0.000 0.685 258 A CB 1.962 20.738 19.000 -0.374 0.000 1.284 258 A HN 0.084 nan 8.150 nan 0.000 0.408 259 R N 0.918 121.218 120.500 -0.332 0.000 2.564 259 R HA 0.612 4.948 4.340 -0.006 0.000 0.284 259 R C -2.434 173.712 176.300 -0.257 0.000 1.031 259 R CA -0.607 55.315 56.100 -0.296 0.000 0.904 259 R CB 1.542 31.718 30.300 -0.207 0.000 1.199 259 R HN 0.767 nan 8.270 nan 0.000 0.443 260 L N 3.187 124.245 121.223 -0.276 0.000 2.325 260 L HA 0.570 4.906 4.340 -0.006 0.000 0.281 260 L C -1.318 175.425 176.870 -0.211 0.000 1.004 260 L CA 0.135 54.872 54.840 -0.172 0.000 0.823 260 L CB 2.265 44.271 42.059 -0.089 0.000 1.236 260 L HN 0.646 nan 8.230 nan 0.000 0.415 261 T N 5.405 119.794 114.554 -0.274 0.000 2.893 261 T HA 0.715 5.062 4.350 -0.006 0.000 0.291 261 T C -1.566 172.737 174.700 -0.661 0.000 1.028 261 T CA -0.397 61.442 62.100 -0.435 0.000 0.995 261 T CB 1.711 70.287 68.868 -0.487 0.000 1.051 261 T HN 0.480 nan 8.240 nan 0.000 0.470 262 L N 3.423 124.324 121.223 -0.536 0.000 2.541 262 L HA 0.437 4.773 4.340 -0.006 0.000 0.266 262 L C -0.232 176.574 176.870 -0.106 0.000 0.966 262 L CA 0.144 54.756 54.840 -0.379 0.000 0.871 262 L CB 0.454 42.210 42.059 -0.506 0.000 1.232 262 L HN 0.715 nan 8.230 nan 0.000 0.408 263 D N 1.962 122.490 120.400 0.214 0.000 3.845 263 D HA -0.275 4.361 4.640 -0.006 0.000 0.144 263 D C 0.006 176.335 176.300 0.048 0.000 0.889 263 D CA 1.755 55.857 54.000 0.171 0.000 1.096 263 D CB -0.130 40.748 40.800 0.130 0.000 0.515 263 D HN 0.701 nan 8.370 nan 0.000 0.525 264 D N 0.788 121.212 120.400 0.039 0.000 2.339 264 D HA 0.075 4.711 4.640 -0.006 0.000 0.217 264 D C 0.044 176.324 176.300 -0.032 0.000 1.050 264 D CA 0.666 54.674 54.000 0.014 0.000 0.856 264 D CB 0.233 41.059 40.800 0.042 0.000 0.922 264 D HN 0.096 nan 8.370 nan 0.000 0.518 265 T N 0.219 114.730 114.554 -0.072 0.000 2.794 265 T HA 0.456 4.802 4.350 -0.006 0.000 0.280 265 T C -0.045 174.569 174.700 -0.143 0.000 0.987 265 T CA -0.402 61.637 62.100 -0.101 0.000 0.993 265 T CB 2.128 70.924 68.868 -0.120 0.000 0.939 265 T HN -0.263 nan 8.240 nan 0.000 0.449 266 S N 2.345 117.981 115.700 -0.105 0.000 2.548 266 S HA 0.665 5.132 4.470 -0.006 0.000 0.286 266 S C -1.052 173.490 174.600 -0.097 0.000 1.098 266 S CA -0.777 57.353 58.200 -0.118 0.000 0.930 266 S CB 1.083 64.246 63.200 -0.060 0.000 1.070 266 S HN 0.462 nan 8.310 nan 0.000 0.480 267 I N 2.339 122.812 120.570 -0.162 0.000 2.406 267 I HA 0.454 4.621 4.170 -0.006 0.000 0.290 267 I C -0.001 176.024 176.117 -0.153 0.000 0.999 267 I CA -0.527 60.681 61.300 -0.152 0.000 1.124 267 I CB 1.356 39.120 38.000 -0.394 0.000 1.289 267 I HN 0.466 nan 8.210 nan 0.000 0.441 268 S N 4.937 120.643 115.700 0.010 0.000 2.509 268 S HA 0.727 5.193 4.470 -0.006 0.000 0.297 268 S C -0.219 174.292 174.600 -0.148 0.000 1.118 268 S CA -0.600 57.540 58.200 -0.101 0.000 1.074 268 S CB 2.340 65.607 63.200 0.111 0.000 1.038 268 S HN 0.298 nan 8.310 nan 0.000 0.498 269 V N 3.629 123.255 119.914 -0.480 0.000 2.448 269 V HA 0.595 4.711 4.120 -0.006 0.000 0.295 269 V C -1.199 174.505 176.094 -0.650 0.000 1.025 269 V CA -0.536 61.479 62.300 -0.476 0.000 0.859 269 V CB 0.761 32.278 31.823 -0.510 0.000 0.988 269 V HN 0.772 nan 8.190 nan 0.000 0.431 270 F N 2.052 121.844 119.950 -0.262 0.000 2.551 270 F HA 0.819 5.342 4.527 -0.006 0.000 0.316 270 F C 0.244 175.927 175.800 -0.195 0.000 1.089 270 F CA -0.463 57.432 58.000 -0.175 0.000 0.915 270 F CB 2.500 41.426 39.000 -0.123 0.000 1.186 270 F HN 0.496 nan 8.300 nan 0.000 0.456 271 T N -0.157 114.423 114.554 0.044 0.000 2.786 271 T HA 0.261 4.607 4.350 -0.006 0.000 0.316 271 T C -0.900 173.814 174.700 0.023 0.000 1.503 271 T CA -0.627 61.474 62.100 0.002 0.000 1.019 271 T CB 1.293 70.138 68.868 -0.039 0.000 1.415 271 T HN 0.692 nan 8.240 nan 0.000 0.496 272 D N 0.854 121.265 120.400 0.019 0.000 2.369 272 D HA 0.165 4.801 4.640 -0.006 0.000 0.211 272 D C 0.397 176.702 176.300 0.008 0.000 1.077 272 D CA -0.010 53.999 54.000 0.015 0.000 0.842 272 D CB 0.300 41.106 40.800 0.010 0.000 0.947 272 D HN 0.250 nan 8.370 nan 0.000 0.509 273 Q N 0.822 120.628 119.800 0.010 0.000 2.260 273 Q HA 0.260 4.596 4.340 -0.006 0.000 0.238 273 Q C -1.604 174.410 176.000 0.023 0.000 0.948 273 Q CA -1.698 54.113 55.803 0.014 0.000 0.895 273 Q CB 1.184 29.931 28.738 0.015 0.000 1.218 273 Q HN 0.050 nan 8.270 nan 0.000 0.470 274 P HA -0.009 nan 4.420 nan 0.000 0.235 274 P C -0.025 177.307 177.300 0.055 0.000 1.177 274 P CA 0.629 63.752 63.100 0.038 0.000 0.785 274 P CB 0.612 32.333 31.700 0.035 0.000 0.885 275 S N -0.902 114.836 115.700 0.063 0.000 2.685 275 S HA 0.700 5.166 4.470 -0.006 0.000 0.282 275 S C -1.096 173.571 174.600 0.113 0.000 1.159 275 S CA -0.853 57.406 58.200 0.098 0.000 0.833 275 S CB 1.371 64.628 63.200 0.095 0.000 1.151 275 S HN -0.126 nan 8.310 nan 0.000 0.485 276 I N 1.490 122.166 120.570 0.177 0.000 2.500 276 I HA 0.366 4.533 4.170 -0.006 0.000 0.286 276 I C -1.130 175.141 176.117 0.257 0.000 1.063 276 I CA -0.977 60.440 61.300 0.194 0.000 1.062 276 I CB 2.177 40.303 38.000 0.210 0.000 1.223 276 I HN 0.460 nan 8.210 nan 0.000 0.435 277 V N 7.193 127.213 119.914 0.178 0.000 2.461 277 V HA 0.367 4.484 4.120 -0.006 0.000 0.275 277 V C 0.177 176.356 176.094 0.141 0.000 1.047 277 V CA -0.087 62.320 62.300 0.178 0.000 0.955 277 V CB 1.402 33.271 31.823 0.077 0.000 0.988 277 V HN 0.459 nan 8.190 nan 0.000 0.471 278 I N 5.871 126.575 120.570 0.223 0.000 2.378 278 I HA 0.443 4.609 4.170 -0.006 0.000 0.291 278 I C -0.946 175.263 176.117 0.152 0.000 0.992 278 I CA -0.391 60.929 61.300 0.034 0.000 1.154 278 I CB 1.575 39.531 38.000 -0.072 0.000 1.315 278 I HN 0.539 nan 8.210 nan 0.000 0.448 279 F N 5.437 125.305 119.950 -0.137 0.000 2.518 279 F HA 0.387 4.910 4.527 -0.005 0.000 0.323 279 F C 0.468 176.233 175.800 -0.059 0.000 1.129 279 F CA -1.042 56.922 58.000 -0.060 0.000 0.920 279 F CB 1.754 40.718 39.000 -0.061 0.000 1.160 279 F HN 0.412 nan 8.300 nan 0.000 0.440 280 T N 3.223 117.498 114.554 -0.465 0.000 3.240 280 T HA 0.508 4.854 4.350 -0.006 0.000 0.248 280 T C 0.664 174.907 174.700 -0.763 0.000 0.929 280 T CA -0.023 61.805 62.100 -0.453 0.000 0.939 280 T CB -0.534 68.279 68.868 -0.092 0.000 1.114 280 T HN 1.656 nan 8.240 nan 0.000 0.558 281 A N 1.638 123.575 122.820 -1.472 0.000 2.511 281 A HA -0.182 4.135 4.320 -0.006 0.000 0.297 281 A C 0.729 177.588 177.584 -1.209 0.000 1.476 281 A CA 0.265 51.471 52.037 -1.385 0.000 0.757 281 A CB -2.312 16.415 19.000 -0.455 0.000 1.072 281 A HN 0.701 nan 8.150 nan 0.000 0.413 282 N N 0.171 118.206 118.700 -1.108 0.000 3.115 282 N HA 0.231 4.967 4.740 -0.006 0.000 0.305 282 N C 0.275 175.708 175.510 -0.129 0.000 1.305 282 N CA 0.310 53.062 53.050 -0.497 0.000 1.154 282 N CB -0.592 37.868 38.487 -0.045 0.000 1.454 282 N HN 0.691 nan 8.380 nan 0.000 0.551 283 F N -0.163 119.888 119.950 0.169 0.000 2.797 283 F HA 0.161 4.684 4.527 -0.006 0.000 0.302 283 F C 2.015 177.901 175.800 0.145 0.000 1.130 283 F CA -0.156 57.954 58.000 0.183 0.000 1.387 283 F CB 0.044 39.111 39.000 0.112 0.000 1.107 283 F HN 0.250 nan 8.300 nan 0.000 0.577 284 G N 1.138 110.146 108.800 0.348 0.000 2.574 284 G HA2 -0.376 3.580 3.960 -0.006 0.000 0.286 284 G HA3 -0.376 3.580 3.960 -0.006 0.000 0.286 284 G C 0.234 175.156 174.900 0.036 0.000 1.212 284 G CA 0.553 45.611 45.100 -0.070 0.000 0.979 284 G HN 0.267 nan 8.290 nan 0.000 0.557 285 D N 0.563 120.965 120.400 0.002 0.000 2.328 285 D HA 0.251 4.887 4.640 -0.006 0.000 0.226 285 D C 2.243 178.562 176.300 0.032 0.000 1.066 285 D CA 0.223 54.230 54.000 0.013 0.000 0.861 285 D CB 0.210 41.002 40.800 -0.015 0.000 0.912 285 D HN 0.380 nan 8.370 nan 0.000 0.521 286 L N 1.190 122.451 121.223 0.063 0.000 2.034 286 L HA -0.157 4.179 4.340 -0.006 0.000 0.217 286 L C 1.502 178.369 176.870 -0.005 0.000 1.077 286 L CA 2.168 57.024 54.840 0.027 0.000 0.769 286 L CB -0.817 41.259 42.059 0.028 0.000 0.890 286 L HN 0.283 nan 8.230 nan 0.000 0.435 287 G N -0.343 108.467 108.800 0.017 0.000 2.295 287 G HA2 -0.289 3.668 3.960 -0.006 0.000 0.287 287 G HA3 -0.289 3.668 3.960 -0.006 0.000 0.287 287 G C 0.419 175.310 174.900 -0.016 0.000 1.055 287 G CA 0.461 45.569 45.100 0.012 0.000 0.922 287 G HN 0.581 nan 8.290 nan 0.000 0.503 288 T N 0.461 114.991 114.554 -0.041 0.000 2.934 288 T HA 0.289 4.635 4.350 -0.006 0.000 0.306 288 T C 1.158 175.839 174.700 -0.032 0.000 1.042 288 T CA 0.163 62.211 62.100 -0.086 0.000 1.145 288 T CB 0.804 69.611 68.868 -0.102 0.000 0.982 288 T HN 0.367 nan 8.240 nan 0.000 0.544 289 L N 3.779 124.924 121.223 -0.131 0.000 2.290 289 L HA 0.338 4.674 4.340 -0.006 0.000 0.284 289 L C -0.673 176.086 176.870 -0.185 0.000 1.078 289 L CA -0.486 54.300 54.840 -0.091 0.000 0.815 289 L CB 0.260 42.252 42.059 -0.110 0.000 1.162 289 L HN 0.660 nan 8.230 nan 0.000 0.435 290 Y N 2.867 123.134 120.300 -0.055 0.000 2.345 290 Y HA 0.293 4.839 4.550 -0.006 0.000 0.331 290 Y C 0.211 175.978 175.900 -0.221 0.000 0.959 290 Y CA -0.732 57.231 58.100 -0.228 0.000 1.204 290 Y CB 0.599 38.852 38.460 -0.346 0.000 1.135 290 Y HN 0.523 nan 8.280 nan 0.000 0.477 291 H N 2.713 121.846 119.070 0.105 0.000 2.741 291 H HA -0.202 4.350 4.556 -0.006 0.000 0.305 291 H C 0.285 175.648 175.328 0.060 0.000 1.169 291 H CA 0.999 57.090 56.048 0.071 0.000 1.144 291 H CB -1.253 28.551 29.762 0.070 0.000 1.397 291 H HN 0.879 nan 8.280 nan 0.000 0.409 292 E N -2.508 117.749 120.200 0.095 0.000 3.801 292 E HA -0.170 4.176 4.350 -0.006 0.000 0.319 292 E C 0.050 176.690 176.600 0.066 0.000 0.784 292 E CA 0.911 57.347 56.400 0.060 0.000 1.183 292 E CB -0.619 29.118 29.700 0.062 0.000 1.601 292 E HN 0.506 nan 8.360 nan 0.000 0.441 293 K N 1.143 121.600 120.400 0.095 0.000 2.185 293 K HA 0.361 4.677 4.320 -0.006 0.000 0.269 293 K C 0.351 177.003 176.600 0.086 0.000 0.987 293 K CA -0.515 55.826 56.287 0.091 0.000 0.865 293 K CB 1.331 33.899 32.500 0.113 0.000 1.090 293 K HN -0.046 nan 8.250 nan 0.000 0.450 294 K N 2.425 122.861 120.400 0.060 0.000 2.383 294 K HA 0.004 4.320 4.320 -0.006 0.000 0.286 294 K C 0.319 176.962 176.600 0.072 0.000 1.051 294 K CA 0.021 56.340 56.287 0.054 0.000 0.974 294 K CB 0.657 33.175 32.500 0.031 0.000 0.968 294 K HN 0.435 nan 8.250 nan 0.000 0.475 295 Q N 2.933 122.797 119.800 0.107 0.000 2.337 295 Q HA 0.098 4.435 4.340 -0.006 0.000 0.270 295 Q C -0.311 175.726 176.000 0.061 0.000 1.002 295 Q CA -0.584 55.272 55.803 0.088 0.000 0.888 295 Q CB 0.781 29.604 28.738 0.141 0.000 1.222 295 Q HN 0.445 nan 8.270 nan 0.000 0.400 296 V N 1.136 121.068 119.914 0.031 0.000 2.997 296 V HA 0.282 4.398 4.120 -0.006 0.000 0.311 296 V C -0.093 176.010 176.094 0.015 0.000 1.066 296 V CA -0.909 61.407 62.300 0.027 0.000 1.039 296 V CB 1.099 32.926 31.823 0.007 0.000 1.081 296 V HN 0.911 nan 8.190 nan 0.000 0.467 297 H N 1.800 120.788 119.070 -0.136 0.000 3.034 297 H HA 0.179 4.731 4.556 -0.006 0.000 0.324 297 H C 0.636 175.703 175.328 -0.436 0.000 1.015 297 H CA 1.518 57.376 56.048 -0.316 0.000 1.429 297 H CB -0.594 28.914 29.762 -0.424 0.000 1.429 297 H HN 1.009 nan 8.280 nan 0.000 0.585 298 H N 0.502 119.163 119.070 -0.680 0.000 3.022 298 H HA -0.147 4.405 4.556 -0.006 0.000 0.258 298 H C 1.253 176.359 175.328 -0.369 0.000 1.212 298 H CA 0.261 55.888 56.048 -0.702 0.000 1.126 298 H CB -1.350 27.746 29.762 -1.109 0.000 1.267 298 H HN 0.814 nan 8.280 nan 0.000 0.345 299 G N 0.612 109.315 108.800 -0.161 0.000 3.332 299 G HA2 0.467 4.423 3.960 -0.006 0.000 0.242 299 G HA3 0.467 4.423 3.960 -0.006 0.000 0.242 299 G C 0.632 175.442 174.900 -0.150 0.000 1.276 299 G CA 0.554 45.582 45.100 -0.120 0.000 0.988 299 G HN 0.679 nan 8.290 nan 0.000 0.517 300 G N -0.797 107.923 108.800 -0.132 0.000 2.355 300 G HA2 0.437 4.393 3.960 -0.006 0.000 0.296 300 G HA3 0.437 4.393 3.960 -0.006 0.000 0.296 300 G C -1.904 173.004 174.900 0.014 0.000 1.507 300 G CA -0.724 44.354 45.100 -0.037 0.000 0.823 300 G HN 0.518 nan 8.290 nan 0.000 0.569 301 I N 0.784 121.404 120.570 0.084 0.000 2.692 301 I HA 0.703 4.870 4.170 -0.006 0.000 0.293 301 I C 0.193 176.212 176.117 -0.163 0.000 1.200 301 I CA -0.577 60.658 61.300 -0.108 0.000 1.036 301 I CB 2.370 40.216 38.000 -0.257 0.000 1.258 301 I HN 0.915 nan 8.210 nan 0.000 0.421 302 T N 2.700 117.027 114.554 -0.378 0.000 2.936 302 T HA 0.630 4.977 4.350 -0.006 0.000 0.282 302 T C -0.720 173.639 174.700 -0.567 0.000 1.003 302 T CA -0.367 61.484 62.100 -0.415 0.000 1.005 302 T CB 1.414 69.935 68.868 -0.579 0.000 1.097 302 T HN 0.358 nan 8.240 nan 0.000 0.532 303 F N 0.209 120.203 119.950 0.074 0.000 2.931 303 F HA 0.318 4.841 4.527 -0.006 0.000 0.375 303 F C -0.041 175.837 175.800 0.129 0.000 1.243 303 F CA -0.829 57.252 58.000 0.134 0.000 1.206 303 F CB 1.107 40.271 39.000 0.273 0.000 1.643 303 F HN 0.604 nan 8.300 nan 0.000 0.593 304 E N 1.836 122.105 120.200 0.116 0.000 1.941 304 E HA 0.260 4.607 4.350 -0.006 0.000 0.275 304 E C -0.671 175.987 176.600 0.096 0.000 1.113 304 E CA -0.385 56.051 56.400 0.061 0.000 0.878 304 E CB 0.546 30.207 29.700 -0.065 0.000 1.070 304 E HN 0.358 nan 8.360 nan 0.000 0.399 305 C N 4.180 123.549 119.300 0.115 0.000 2.415 305 C HA 0.302 4.758 4.460 -0.006 0.000 0.369 305 C C 0.374 175.377 174.990 0.022 0.000 1.279 305 C CA -0.375 58.686 59.018 0.072 0.000 1.886 305 C CB -1.171 26.597 27.740 0.047 0.000 2.468 305 C HN 0.833 nan 8.230 nan 0.000 0.553 306 Q N 1.278 121.090 119.800 0.019 0.000 2.894 306 Q HA 0.519 4.856 4.340 -0.006 0.000 0.328 306 Q C -1.803 174.208 176.000 0.017 0.000 0.807 306 Q CA -0.896 54.903 55.803 -0.007 0.000 0.831 306 Q CB 0.702 29.421 28.738 -0.032 0.000 1.389 306 Q HN 0.254 nan 8.270 nan 0.000 0.489 307 V N 1.879 121.802 119.914 0.015 0.000 2.555 307 V HA 0.221 4.338 4.120 -0.006 0.000 0.286 307 V C 0.328 176.432 176.094 0.017 0.000 1.044 307 V CA 0.118 62.433 62.300 0.025 0.000 1.026 307 V CB 1.344 33.188 31.823 0.035 0.000 0.981 307 V HN 0.723 nan 8.190 nan 0.000 0.480 308 S N 7.235 122.948 115.700 0.021 0.000 2.558 308 S HA 0.119 4.586 4.470 -0.006 0.000 0.293 308 S C -2.070 172.527 174.600 -0.005 0.000 1.292 308 S CA -0.777 57.429 58.200 0.011 0.000 1.063 308 S CB 0.452 63.656 63.200 0.006 0.000 0.831 308 S HN 0.620 nan 8.310 nan 0.000 0.499 309 P HA 0.292 nan 4.420 nan 0.000 0.270 309 P C 0.852 178.129 177.300 -0.038 0.000 1.223 309 P CA 0.629 63.711 63.100 -0.030 0.000 0.785 309 P CB 0.212 31.883 31.700 -0.049 0.000 0.923 310 G N 0.704 109.483 108.800 -0.036 0.000 2.176 310 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.232 310 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.232 310 G C 1.124 176.009 174.900 -0.024 0.000 0.986 310 G CA 0.488 45.566 45.100 -0.038 0.000 0.643 310 G HN 0.627 nan 8.290 nan 0.000 0.522 311 S N 0.020 115.712 115.700 -0.014 0.000 2.469 311 S HA -0.029 4.437 4.470 -0.006 0.000 0.238 311 S C 1.704 176.303 174.600 -0.001 0.000 0.998 311 S CA 1.858 60.056 58.200 -0.004 0.000 0.957 311 S CB -0.075 63.129 63.200 0.007 0.000 0.764 311 S HN 0.494 nan 8.310 nan 0.000 0.514 312 E N 1.232 121.429 120.200 -0.004 0.000 2.150 312 E HA -0.051 4.295 4.350 -0.006 0.000 0.193 312 E C 2.122 178.719 176.600 -0.006 0.000 0.985 312 E CA 1.282 57.681 56.400 -0.001 0.000 0.814 312 E CB -0.212 29.486 29.700 -0.004 0.000 0.752 312 E HN 0.587 nan 8.360 nan 0.000 0.466 313 Q N -0.814 118.979 119.800 -0.013 0.000 2.396 313 Q HA 0.295 4.631 4.340 -0.006 0.000 0.220 313 Q C 0.044 176.035 176.000 -0.015 0.000 0.900 313 Q CA 0.458 56.252 55.803 -0.016 0.000 0.925 313 Q CB 0.913 29.637 28.738 -0.024 0.000 1.065 313 Q HN 0.185 nan 8.270 nan 0.000 0.535 314 I N 1.504 122.064 120.570 -0.016 0.000 2.668 314 I HA 0.211 4.377 4.170 -0.006 0.000 0.276 314 I C -1.951 174.162 176.117 -0.007 0.000 1.139 314 I CA -1.772 59.519 61.300 -0.015 0.000 1.133 314 I CB 1.680 39.665 38.000 -0.025 0.000 1.327 314 I HN -0.106 nan 8.210 nan 0.000 0.520 315 P HA -0.218 nan 4.420 nan 0.000 0.218 315 P C 1.307 178.611 177.300 0.007 0.000 1.146 315 P CA 1.325 64.428 63.100 0.005 0.000 0.820 315 P CB 0.318 32.022 31.700 0.006 0.000 0.778 316 E N -0.438 119.764 120.200 0.004 0.000 2.204 316 E HA -0.123 4.224 4.350 -0.006 0.000 0.195 316 E C 1.905 178.510 176.600 0.009 0.000 0.990 316 E CA 0.584 56.987 56.400 0.007 0.000 0.821 316 E CB -0.419 29.283 29.700 0.003 0.000 0.750 316 E HN 0.259 nan 8.360 nan 0.000 0.477 317 L N -0.481 120.746 121.223 0.006 0.000 2.191 317 L HA -0.057 4.279 4.340 -0.006 0.000 0.212 317 L C 1.348 178.228 176.870 0.017 0.000 1.103 317 L CA 0.847 55.692 54.840 0.008 0.000 0.769 317 L CB -0.301 41.758 42.059 -0.000 0.000 0.908 317 L HN 0.208 nan 8.230 nan 0.000 0.438 318 G N -0.760 108.051 108.800 0.018 0.000 2.346 318 G HA2 0.035 3.991 3.960 -0.006 0.000 0.294 318 G HA3 0.035 3.991 3.960 -0.006 0.000 0.294 318 G C -2.127 172.790 174.900 0.029 0.000 1.294 318 G CA -0.493 44.623 45.100 0.026 0.000 0.962 318 G HN 0.016 nan 8.290 nan 0.000 0.508 319 D N -0.633 119.791 120.400 0.039 0.000 2.686 319 D HA 0.531 5.167 4.640 -0.006 0.000 0.249 319 D C 1.105 177.442 176.300 0.062 0.000 1.260 319 D CA -0.381 53.646 54.000 0.044 0.000 0.910 319 D CB 1.052 41.877 40.800 0.042 0.000 1.323 319 D HN 0.916 nan 8.370 nan 0.000 0.561 320 I N 1.350 121.957 120.570 0.061 0.000 3.904 320 I HA 0.277 4.444 4.170 -0.006 0.000 0.333 320 I C 0.402 176.574 176.117 0.090 0.000 1.361 320 I CA -0.566 60.782 61.300 0.080 0.000 1.116 320 I CB -0.050 37.982 38.000 0.053 0.000 1.028 320 I HN 0.225 nan 8.210 nan 0.000 0.398 321 S N 2.000 117.746 115.700 0.077 0.000 2.579 321 S HA 0.412 4.879 4.470 -0.006 0.000 0.275 321 S C -0.572 174.081 174.600 0.088 0.000 1.345 321 S CA -0.485 57.756 58.200 0.069 0.000 1.031 321 S CB 1.692 64.922 63.200 0.050 0.000 0.892 321 S HN 0.418 nan 8.310 nan 0.000 0.529 322 L N 2.403 123.667 121.223 0.070 0.000 2.404 322 L HA 0.523 4.859 4.340 -0.006 0.000 0.272 322 L C -0.562 176.325 176.870 0.028 0.000 0.980 322 L CA -0.369 54.510 54.840 0.065 0.000 0.836 322 L CB 1.591 43.681 42.059 0.052 0.000 1.238 322 L HN 0.765 nan 8.230 nan 0.000 0.408 323 K N 3.576 123.994 120.400 0.031 0.000 2.237 323 K HA 0.576 4.892 4.320 -0.006 0.000 0.270 323 K C 0.018 176.619 176.600 0.003 0.000 1.015 323 K CA -0.264 56.034 56.287 0.017 0.000 0.949 323 K CB 1.085 33.599 32.500 0.022 0.000 0.976 323 K HN 0.796 nan 8.250 nan 0.000 0.472 324 A N 1.189 124.007 122.820 -0.003 0.000 2.567 324 A HA 0.289 4.605 4.320 -0.006 0.000 0.240 324 A C 1.305 178.885 177.584 -0.007 0.000 1.053 324 A CA 1.035 53.065 52.037 -0.011 0.000 0.755 324 A CB -0.745 18.252 19.000 -0.006 0.000 0.978 324 A HN 0.956 nan 8.150 nan 0.000 0.507 325 G N 1.119 109.911 108.800 -0.015 0.000 2.267 325 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.257 325 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.257 325 G C 0.292 175.191 174.900 -0.002 0.000 0.998 325 G CA 0.726 45.821 45.100 -0.009 0.000 0.620 325 G HN 1.414 nan 8.290 nan 0.000 0.529 326 E N 1.065 121.268 120.200 0.004 0.000 2.289 326 E HA 0.453 4.800 4.350 -0.006 0.000 0.278 326 E C 0.210 176.826 176.600 0.026 0.000 1.032 326 E CA -0.655 55.756 56.400 0.019 0.000 0.854 326 E CB 0.513 30.231 29.700 0.031 0.000 1.046 326 E HN 0.261 nan 8.360 nan 0.000 0.409 327 K N 5.041 125.462 120.400 0.035 0.000 2.285 327 K HA 0.038 4.354 4.320 -0.006 0.000 0.286 327 K C -1.241 175.414 176.600 0.092 0.000 1.072 327 K CA -0.455 55.861 56.287 0.049 0.000 0.913 327 K CB 0.423 32.946 32.500 0.039 0.000 1.067 327 K HN 0.554 nan 8.250 nan 0.000 0.479 328 Y N 3.644 123.930 120.300 -0.023 0.000 2.301 328 Y HA 0.151 4.697 4.550 -0.006 0.000 0.325 328 Y C -0.631 175.297 175.900 0.046 0.000 1.203 328 Y CA 0.220 58.336 58.100 0.026 0.000 1.255 328 Y CB 0.997 39.483 38.460 0.042 0.000 1.232 328 Y HN 0.577 nan 8.280 nan 0.000 0.501 329 Q N 3.598 123.037 119.800 -0.601 0.000 2.340 329 Q HA 0.775 5.111 4.340 -0.006 0.000 0.276 329 Q C -1.832 173.791 176.000 -0.628 0.000 1.048 329 Q CA -1.201 54.353 55.803 -0.414 0.000 0.832 329 Q CB 2.420 31.112 28.738 -0.076 0.000 1.373 329 Q HN 0.844 nan 8.270 nan 0.000 0.409 330 A N 1.052 123.702 122.820 -0.283 0.000 2.574 330 A HA 0.888 5.204 4.320 -0.006 0.000 0.297 330 A C -1.217 176.480 177.584 0.189 0.000 1.062 330 A CA -0.506 51.490 52.037 -0.068 0.000 0.686 330 A CB 2.250 21.232 19.000 -0.031 0.000 1.285 330 A HN 0.474 nan 8.150 nan 0.000 0.403 331 T N 1.517 116.176 114.554 0.176 0.000 2.991 331 T HA 0.687 5.034 4.350 -0.006 0.000 0.303 331 T C -0.809 173.941 174.700 0.083 0.000 1.015 331 T CA -0.232 61.981 62.100 0.189 0.000 1.007 331 T CB 1.727 70.686 68.868 0.152 0.000 1.034 331 T HN 0.686 nan 8.240 nan 0.000 0.446 332 T N 3.395 117.966 114.554 0.029 0.000 2.893 332 T HA 0.724 5.070 4.350 -0.006 0.000 0.293 332 T C -0.768 173.777 174.700 -0.258 0.000 1.027 332 T CA -0.538 61.495 62.100 -0.111 0.000 0.988 332 T CB 0.909 69.731 68.868 -0.078 0.000 1.043 332 T HN 0.457 nan 8.240 nan 0.000 0.461 333 I N 2.489 122.861 120.570 -0.330 0.000 2.619 333 I HA 0.432 4.599 4.170 -0.006 0.000 0.292 333 I C -1.477 174.440 176.117 -0.333 0.000 1.100 333 I CA -1.012 60.131 61.300 -0.263 0.000 1.043 333 I CB 2.139 40.100 38.000 -0.065 0.000 1.239 333 I HN 0.613 nan 8.210 nan 0.000 0.420 334 Y N 3.643 123.987 120.300 0.075 0.000 2.328 334 Y HA 0.458 5.004 4.550 -0.006 0.000 0.336 334 Y C 0.318 176.503 175.900 0.475 0.000 0.960 334 Y CA -0.677 57.594 58.100 0.284 0.000 1.134 334 Y CB 2.070 40.802 38.460 0.454 0.000 1.166 334 Y HN 0.517 nan 8.280 nan 0.000 0.464 335 S N 3.931 119.952 115.700 0.535 0.000 2.482 335 S HA 0.690 5.156 4.470 -0.006 0.000 0.303 335 S C -1.278 173.465 174.600 0.239 0.000 1.091 335 S CA -0.833 57.616 58.200 0.416 0.000 1.057 335 S CB 1.593 64.953 63.200 0.267 0.000 1.031 335 S HN 0.603 nan 8.310 nan 0.000 0.485 336 L N 2.973 124.268 121.223 0.119 0.000 2.307 336 L HA 0.697 5.034 4.340 -0.006 0.000 0.282 336 L C -1.035 175.576 176.870 -0.432 0.000 1.051 336 L CA 0.301 55.074 54.840 -0.112 0.000 0.804 336 L CB 0.639 42.632 42.059 -0.111 0.000 1.197 336 L HN 0.957 nan 8.230 nan 0.000 0.431 337 H N 1.381 120.458 119.070 0.011 0.000 2.928 337 H HA 0.647 5.199 4.556 -0.006 0.000 0.371 337 H C -0.972 174.333 175.328 -0.039 0.000 1.186 337 H CA -0.776 55.271 56.048 -0.001 0.000 1.134 337 H CB 2.078 31.841 29.762 0.001 0.000 1.824 337 H HN 0.581 nan 8.280 nan 0.000 0.554 338 T N 2.300 116.927 114.554 0.123 0.000 2.841 338 T HA 0.233 4.579 4.350 -0.006 0.000 0.283 338 T C -0.541 174.176 174.700 0.029 0.000 1.000 338 T CA -1.070 61.055 62.100 0.042 0.000 0.977 338 T CB 0.792 69.676 68.868 0.028 0.000 0.979 338 T HN 0.632 nan 8.240 nan 0.000 0.446 339 K N 1.813 122.212 120.400 -0.001 0.000 3.077 339 K HA -0.168 4.149 4.320 -0.006 0.000 0.264 339 K C 0.596 177.150 176.600 -0.077 0.000 1.008 339 K CA -0.090 56.181 56.287 -0.026 0.000 0.740 339 K CB -1.249 31.254 32.500 0.006 0.000 1.273 339 K HN 0.321 nan 8.250 nan 0.000 0.477 340 L N 0.766 121.939 121.223 -0.084 0.000 2.156 340 L HA -0.074 4.262 4.340 -0.006 0.000 0.208 340 L C 1.184 177.941 176.870 -0.188 0.000 1.095 340 L CA 1.871 56.636 54.840 -0.125 0.000 0.770 340 L CB -0.039 41.954 42.059 -0.110 0.000 0.914 340 L HN 0.493 nan 8.230 nan 0.000 0.439 341 E N -3.115 116.952 120.200 -0.222 0.000 2.456 341 E HA 0.246 4.593 4.350 -0.006 0.000 0.278 341 E C -1.157 175.223 176.600 -0.368 0.000 1.034 341 E CA -0.859 55.346 56.400 -0.325 0.000 0.846 341 E CB 0.549 30.154 29.700 -0.159 0.000 1.460 341 E HN 0.022 nan 8.360 nan 0.000 0.463 342 H N 0.967 119.998 119.070 -0.066 0.000 2.597 342 H HA 0.262 4.814 4.556 -0.006 0.000 0.303 342 H C -0.803 174.337 175.328 -0.313 0.000 1.057 342 H CA -0.257 55.666 56.048 -0.208 0.000 1.261 342 H CB 0.399 30.120 29.762 -0.069 0.000 1.397 342 H HN 0.413 nan 8.280 nan 0.000 0.461 343 H N 4.767 123.478 119.070 -0.599 0.000 2.866 343 H HA 0.160 4.713 4.556 -0.006 0.000 0.287 343 H C -1.072 173.902 175.328 -0.590 0.000 1.106 343 H CA -0.560 55.257 56.048 -0.386 0.000 1.396 343 H CB 0.225 29.913 29.762 -0.122 0.000 1.469 343 H HN 0.665 nan 8.280 nan 0.000 0.500 344 H N 5.524 124.287 119.070 -0.511 0.000 2.791 344 H HA 0.296 4.848 4.556 -0.006 0.000 0.272 344 H C -0.170 174.754 175.328 -0.674 0.000 1.188 344 H CA -0.463 55.343 56.048 -0.403 0.000 1.436 344 H CB 0.434 30.072 29.762 -0.206 0.000 1.467 344 H HN 0.672 nan 8.280 nan 0.000 0.500 345 H N 1.396 120.444 119.070 -0.036 0.000 2.864 345 H HA 0.341 4.894 4.556 -0.006 0.000 0.354 345 H C -0.171 175.242 175.328 0.141 0.000 1.208 345 H CA -0.660 55.375 56.048 -0.021 0.000 1.191 345 H CB 2.557 32.260 29.762 -0.099 0.000 1.889 345 H HN 0.740 nan 8.280 nan 0.000 0.574 346 H N -1.342 117.840 119.070 0.187 0.000 2.894 346 H HA 0.470 5.023 4.556 -0.006 0.000 0.367 346 H C -1.198 174.130 175.328 -0.001 0.000 1.144 346 H CA -0.628 55.506 56.048 0.143 0.000 1.180 346 H CB 1.514 31.318 29.762 0.069 0.000 1.758 346 H HN 0.459 nan 8.280 nan 0.000 0.541 347 H N 0.000 119.200 119.070 0.216 0.000 2.539 347 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 347 H CA 0.000 56.136 56.048 0.148 0.000 1.023 347 H CB 0.000 29.836 29.762 0.123 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496