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 1ns7_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 TFACQVSPGS 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 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.231 58.200 0.052 0.000 1.107 2 S CB 0.000 63.227 63.200 0.045 0.000 0.593 3 I N 1.121 121.722 120.570 0.052 0.000 2.509 3 I HA 0.712 4.879 4.170 -0.006 0.000 0.293 3 I C -0.517 175.627 176.117 0.044 0.000 1.020 3 I CA -0.516 60.816 61.300 0.053 0.000 1.088 3 I CB 2.217 40.250 38.000 0.055 0.000 1.267 3 I HN 0.644 nan 8.210 nan 0.000 0.430 4 K N 5.686 126.109 120.400 0.039 0.000 2.469 4 K HA 0.724 5.041 4.320 -0.006 0.000 0.254 4 K C -1.533 175.090 176.600 0.039 0.000 0.939 4 K CA -0.417 55.892 56.287 0.037 0.000 0.812 4 K CB 2.058 34.574 32.500 0.028 0.000 1.301 4 K HN 0.374 nan 8.250 nan 0.000 0.433 5 I N 2.730 123.333 120.570 0.054 0.000 2.769 5 I HA 0.594 4.761 4.170 -0.006 0.000 0.298 5 I C -0.656 175.508 176.117 0.077 0.000 1.128 5 I CA -0.912 60.430 61.300 0.070 0.000 1.031 5 I CB 2.110 40.176 38.000 0.111 0.000 1.235 5 I HN 0.725 nan 8.210 nan 0.000 0.423 6 R N 1.814 122.367 120.500 0.089 0.000 2.716 6 R HA 0.411 4.747 4.340 -0.006 0.000 0.271 6 R C -1.545 174.839 176.300 0.141 0.000 1.028 6 R CA -0.923 55.239 56.100 0.104 0.000 0.883 6 R CB 1.296 31.652 30.300 0.094 0.000 1.250 6 R HN 0.562 nan 8.270 nan 0.000 0.465 7 D N 0.866 121.350 120.400 0.141 0.000 2.414 7 D HA -0.033 4.604 4.640 -0.006 0.000 0.242 7 D C -0.361 176.087 176.300 0.246 0.000 1.129 7 D CA -0.170 53.932 54.000 0.169 0.000 0.885 7 D CB 0.844 41.716 40.800 0.120 0.000 1.198 7 D HN 0.489 nan 8.370 nan 0.000 0.437 8 F N 0.285 120.277 119.950 0.071 0.000 2.682 8 F HA 0.320 4.844 4.527 -0.006 0.000 0.308 8 F C 0.629 176.470 175.800 0.069 0.000 1.093 8 F CA 0.672 58.714 58.000 0.070 0.000 1.244 8 F CB 0.492 39.537 39.000 0.075 0.000 1.052 8 F HN 0.819 nan 8.300 nan 0.000 0.573 9 G N 0.404 109.245 108.800 0.069 0.000 2.640 9 G HA2 -0.012 3.945 3.960 -0.006 0.000 0.686 9 G HA3 -0.012 3.945 3.960 -0.006 0.000 0.686 9 G C 0.221 175.133 174.900 0.021 0.000 1.229 9 G CA -0.584 44.499 45.100 -0.028 0.000 0.796 9 G HN 0.495 nan 8.290 nan 0.000 0.654 10 L N -0.299 120.929 121.223 0.008 0.000 4.813 10 L HA -0.250 4.086 4.340 -0.006 0.000 0.434 10 L C 2.120 179.022 176.870 0.054 0.000 1.106 10 L CA 1.832 56.685 54.840 0.022 0.000 0.991 10 L CB -1.377 40.692 42.059 0.016 0.000 2.005 10 L HN 2.967 nan 8.230 nan 0.000 0.817 11 G N -1.048 107.797 108.800 0.074 0.000 2.179 11 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.220 11 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.220 11 G C 0.280 175.264 174.900 0.140 0.000 0.990 11 G CA 0.552 45.708 45.100 0.093 0.000 0.646 11 G HN 0.917 nan 8.290 nan 0.000 0.517 12 S N -0.076 115.724 115.700 0.166 0.000 2.645 12 S HA 0.720 5.187 4.470 -0.006 0.000 0.266 12 S C -0.526 174.233 174.600 0.264 0.000 1.258 12 S CA -0.189 58.148 58.200 0.229 0.000 0.990 12 S CB 2.224 65.579 63.200 0.259 0.000 0.967 12 S HN 0.151 nan 8.310 nan 0.000 0.556 13 D N -0.131 120.426 120.400 0.262 0.000 2.419 13 D HA 0.556 5.193 4.640 -0.006 0.000 0.234 13 D C -1.207 175.140 176.300 0.078 0.000 1.014 13 D CA -0.462 53.669 54.000 0.218 0.000 0.919 13 D CB 1.744 42.702 40.800 0.263 0.000 1.366 13 D HN 0.460 nan 8.370 nan 0.000 0.490 14 L N 1.404 122.633 121.223 0.011 0.000 2.325 14 L HA 0.497 4.834 4.340 -0.006 0.000 0.281 14 L C -1.396 175.407 176.870 -0.113 0.000 1.004 14 L CA -0.427 54.282 54.840 -0.219 0.000 0.823 14 L CB 1.078 42.966 42.059 -0.286 0.000 1.236 14 L HN 0.228 nan 8.230 nan 0.000 0.415 15 I N 4.130 124.621 120.570 -0.132 0.000 2.354 15 I HA 0.419 4.586 4.170 -0.006 0.000 0.286 15 I C -0.197 175.887 176.117 -0.055 0.000 1.007 15 I CA 0.246 61.508 61.300 -0.063 0.000 1.167 15 I CB 1.536 39.488 38.000 -0.080 0.000 1.320 15 I HN 0.518 nan 8.210 nan 0.000 0.458 16 S N 7.043 122.715 115.700 -0.046 0.000 2.449 16 S HA 0.735 5.201 4.470 -0.006 0.000 0.310 16 S C -0.316 174.278 174.600 -0.011 0.000 1.096 16 S CA -0.681 57.476 58.200 -0.071 0.000 1.095 16 S CB 0.899 64.061 63.200 -0.063 0.000 1.007 16 S HN 0.333 nan 8.310 nan 0.000 0.474 17 L N 2.338 123.553 121.223 -0.014 0.000 2.342 17 L HA 0.692 5.029 4.340 -0.006 0.000 0.271 17 L C -0.214 176.719 176.870 0.106 0.000 1.008 17 L CA -0.700 54.187 54.840 0.078 0.000 0.818 17 L CB 2.023 44.185 42.059 0.172 0.000 1.296 17 L HN 0.469 nan 8.230 nan 0.000 0.427 18 T N 0.864 115.509 114.554 0.151 0.000 2.879 18 T HA 0.331 4.677 4.350 -0.006 0.000 0.290 18 T C -0.417 174.402 174.700 0.198 0.000 0.993 18 T CA -0.858 61.346 62.100 0.174 0.000 0.975 18 T CB 1.448 70.376 68.868 0.100 0.000 0.981 18 T HN 0.685 nan 8.240 nan 0.000 0.439 19 N N 1.917 120.767 118.700 0.249 0.000 2.476 19 N HA 0.236 4.973 4.740 -0.006 0.000 0.287 19 N C 1.123 176.669 175.510 0.059 0.000 1.262 19 N CA -1.018 52.091 53.050 0.098 0.000 0.980 19 N CB 0.628 39.061 38.487 -0.091 0.000 1.163 19 N HN 0.569 nan 8.380 nan 0.000 0.592 20 K N -1.335 119.071 120.400 0.011 0.000 2.280 20 K HA -0.008 4.309 4.320 -0.006 0.000 0.202 20 K C 1.103 177.716 176.600 0.022 0.000 1.047 20 K CA 1.097 57.392 56.287 0.014 0.000 0.942 20 K CB -0.408 32.092 32.500 -0.001 0.000 0.739 20 K HN 0.572 nan 8.250 nan 0.000 0.457 21 A N 0.383 123.218 122.820 0.025 0.000 2.238 21 A HA 0.237 4.553 4.320 -0.006 0.000 0.208 21 A C 1.347 178.966 177.584 0.059 0.000 1.177 21 A CA 0.611 52.670 52.037 0.036 0.000 0.804 21 A CB -0.423 18.595 19.000 0.030 0.000 0.823 21 A HN 0.588 nan 8.150 nan 0.000 0.482 22 G N -1.513 107.333 108.800 0.077 0.000 2.159 22 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.256 22 G HA3 -0.203 3.754 3.960 -0.006 0.000 0.256 22 G C 0.184 175.154 174.900 0.117 0.000 0.977 22 G CA 0.166 45.314 45.100 0.080 0.000 0.652 22 G HN 0.739 nan 8.290 nan 0.000 0.531 23 V N 1.804 121.838 119.914 0.201 0.000 2.583 23 V HA 0.651 4.768 4.120 -0.006 0.000 0.287 23 V C 0.996 177.291 176.094 0.334 0.000 1.051 23 V CA 0.515 62.988 62.300 0.288 0.000 1.010 23 V CB 1.455 33.550 31.823 0.452 0.000 0.988 23 V HN 0.796 nan 8.190 nan 0.000 0.478 24 T N 3.589 118.254 114.554 0.185 0.000 2.856 24 T HA 0.810 5.156 4.350 -0.006 0.000 0.283 24 T C -0.748 173.894 174.700 -0.096 0.000 1.008 24 T CA -0.594 61.542 62.100 0.061 0.000 0.997 24 T CB 1.826 70.699 68.868 0.008 0.000 0.992 24 T HN 0.585 nan 8.240 nan 0.000 0.454 25 I N 1.761 122.131 120.570 -0.333 0.000 2.802 25 I HA 0.670 4.837 4.170 -0.006 0.000 0.298 25 I C -1.110 174.590 176.117 -0.695 0.000 1.176 25 I CA -0.565 60.325 61.300 -0.684 0.000 1.025 25 I CB 2.230 39.404 38.000 -1.378 0.000 1.243 25 I HN 1.073 nan 8.210 nan 0.000 0.424 26 S N 4.868 120.016 115.700 -0.921 0.000 2.549 26 S HA 0.778 5.245 4.470 -0.006 0.000 0.280 26 S C -1.258 172.632 174.600 -1.182 0.000 1.109 26 S CA -0.558 57.159 58.200 -0.804 0.000 0.905 26 S CB 1.697 64.629 63.200 -0.446 0.000 1.081 26 S HN 0.450 nan 8.310 nan 0.000 0.477 27 F N 0.129 119.835 119.950 -0.407 0.000 2.629 27 F HA 0.786 5.310 4.527 -0.005 0.000 0.316 27 F C 0.441 175.999 175.800 -0.403 0.000 1.081 27 F CA -0.721 57.022 58.000 -0.429 0.000 0.954 27 F CB 2.453 41.273 39.000 -0.300 0.000 1.337 27 F HN 0.719 nan 8.300 nan 0.000 0.474 28 T N 0.186 114.604 114.554 -0.226 0.000 2.900 28 T HA 0.232 4.578 4.350 -0.006 0.000 0.295 28 T C 0.330 174.884 174.700 -0.245 0.000 1.044 28 T CA -0.777 61.185 62.100 -0.230 0.000 0.995 28 T CB 0.907 69.618 68.868 -0.263 0.000 1.072 28 T HN 0.705 nan 8.240 nan 0.000 0.473 29 N N 3.234 121.932 118.700 -0.003 0.000 2.521 29 N HA 0.003 4.740 4.740 -0.006 0.000 0.188 29 N C 0.522 176.043 175.510 0.018 0.000 1.146 29 N CA -0.056 53.051 53.050 0.095 0.000 0.893 29 N CB -0.359 38.464 38.487 0.560 0.000 0.975 29 N HN 0.423 nan 8.380 nan 0.000 0.451 30 L N 1.206 122.421 121.223 -0.013 0.000 2.454 30 L HA 0.407 4.743 4.340 -0.006 0.000 0.284 30 L C 0.960 177.757 176.870 -0.123 0.000 1.139 30 L CA 0.643 55.496 54.840 0.020 0.000 0.911 30 L CB -0.444 41.643 42.059 0.047 0.000 1.262 30 L HN 0.440 nan 8.230 nan 0.000 0.453 31 G N 3.620 112.373 108.800 -0.078 0.000 2.132 31 G HA2 -0.044 3.913 3.960 -0.006 0.000 0.234 31 G HA3 -0.044 3.913 3.960 -0.006 0.000 0.234 31 G C 0.680 175.197 174.900 -0.640 0.000 0.989 31 G CA -0.059 44.950 45.100 -0.151 0.000 0.676 31 G HN 1.967 nan 8.290 nan 0.000 0.522 32 A N -1.028 121.061 122.820 -1.220 0.000 2.154 32 A HA -0.023 4.294 4.320 -0.006 0.000 0.274 32 A C 0.713 177.777 177.584 -0.868 0.000 1.373 32 A CA 2.467 53.494 52.037 -1.684 0.000 0.751 32 A CB -1.042 16.824 19.000 -1.890 0.000 1.149 32 A HN 1.887 nan 8.150 nan 0.000 0.337 33 R N 0.969 121.054 120.500 -0.692 0.000 2.807 33 R HA 0.735 5.071 4.340 -0.006 0.000 0.276 33 R C -0.369 175.749 176.300 -0.303 0.000 0.979 33 R CA -0.900 54.977 56.100 -0.372 0.000 0.928 33 R CB 1.154 31.234 30.300 -0.366 0.000 1.191 33 R HN 0.776 nan 8.270 nan 0.000 0.471 34 I N 4.560 124.985 120.570 -0.241 0.000 2.441 34 I HA 0.049 4.216 4.170 -0.006 0.000 0.287 34 I C 0.109 175.979 176.117 -0.412 0.000 1.049 34 I CA -0.123 60.892 61.300 -0.475 0.000 1.381 34 I CB 1.445 39.015 38.000 -0.717 0.000 1.409 34 I HN 0.540 nan 8.210 nan 0.000 0.523 35 V N 5.858 125.473 119.914 -0.498 0.000 2.788 35 V HA 0.200 4.317 4.120 -0.006 0.000 0.241 35 V C 0.144 176.122 176.094 -0.194 0.000 1.083 35 V CA 0.699 62.857 62.300 -0.236 0.000 1.103 35 V CB -0.068 31.569 31.823 -0.310 0.000 0.800 35 V HN 0.818 nan 8.190 nan 0.000 0.476 36 D N -2.743 117.445 120.400 -0.354 0.000 2.622 36 D HA 0.354 4.991 4.640 -0.006 0.000 0.255 36 D C -2.414 173.732 176.300 -0.257 0.000 1.246 36 D CA -0.392 53.499 54.000 -0.182 0.000 0.795 36 D CB 2.084 42.874 40.800 -0.018 0.000 1.369 36 D HN -0.075 nan 8.370 nan 0.000 0.425 37 W N 2.823 123.946 121.300 -0.296 0.000 3.089 37 W HA 0.425 5.082 4.660 -0.005 0.000 0.333 37 W C -1.574 174.859 176.519 -0.143 0.000 1.053 37 W CA -0.403 56.747 57.345 -0.326 0.000 1.257 37 W CB 0.748 29.996 29.460 -0.354 0.000 1.281 37 W HN 0.338 nan 8.180 nan 0.000 0.427 38 Q N 3.687 123.516 119.800 0.048 0.000 2.394 38 Q HA 0.507 4.844 4.340 -0.006 0.000 0.273 38 Q C -1.027 174.907 176.000 -0.109 0.000 1.089 38 Q CA -1.062 54.689 55.803 -0.087 0.000 0.812 38 Q CB 3.824 32.489 28.738 -0.120 0.000 1.353 38 Q HN 0.312 nan 8.270 nan 0.000 0.438 39 K N 1.862 122.177 120.400 -0.142 0.000 2.463 39 K HA 0.150 4.467 4.320 -0.006 0.000 0.255 39 K C -1.193 175.358 176.600 -0.082 0.000 0.942 39 K CA -0.311 55.915 56.287 -0.103 0.000 0.814 39 K CB 0.901 33.321 32.500 -0.133 0.000 1.122 39 K HN 0.594 nan 8.250 nan 0.000 0.425 40 D N 3.298 123.667 120.400 -0.052 0.000 2.751 40 D HA -0.189 4.448 4.640 -0.006 0.000 0.233 40 D C 0.635 176.891 176.300 -0.073 0.000 1.149 40 D CA 1.791 55.761 54.000 -0.049 0.000 0.682 40 D CB -1.171 39.607 40.800 -0.038 0.000 1.068 40 D HN 1.109 nan 8.370 nan 0.000 0.429 41 G N -0.353 108.388 108.800 -0.100 0.000 2.162 41 G HA2 -0.382 3.574 3.960 -0.006 0.000 0.260 41 G HA3 -0.382 3.574 3.960 -0.006 0.000 0.260 41 G C 0.299 175.067 174.900 -0.220 0.000 0.976 41 G CA 0.834 45.847 45.100 -0.145 0.000 0.655 41 G HN 0.595 nan 8.290 nan 0.000 0.533 42 K N 0.640 120.925 120.400 -0.192 0.000 2.182 42 K HA 0.469 4.786 4.320 -0.006 0.000 0.262 42 K C -0.000 176.472 176.600 -0.213 0.000 0.957 42 K CA -0.942 55.228 56.287 -0.194 0.000 0.842 42 K CB 0.491 32.936 32.500 -0.092 0.000 1.099 42 K HN 0.244 nan 8.250 nan 0.000 0.438 43 H N 4.851 123.899 119.070 -0.037 0.000 2.803 43 H HA 0.031 4.584 4.556 -0.005 0.000 0.330 43 H C 0.934 176.253 175.328 -0.014 0.000 1.057 43 H CA 0.316 56.350 56.048 -0.023 0.000 1.458 43 H CB 0.969 30.741 29.762 0.018 0.000 1.470 43 H HN 0.563 nan 8.280 nan 0.000 0.560 44 L N 3.654 124.937 121.223 0.100 0.000 2.416 44 L HA 0.172 4.508 4.340 -0.006 0.000 0.216 44 L C 1.075 178.062 176.870 0.195 0.000 1.098 44 L CA 0.611 55.499 54.840 0.081 0.000 0.840 44 L CB 0.205 42.194 42.059 -0.116 0.000 0.981 44 L HN 0.485 nan 8.230 nan 0.000 0.462 45 I N -3.665 116.968 120.570 0.105 0.000 3.239 45 I HA 0.403 4.570 4.170 -0.006 0.000 0.314 45 I C -0.826 175.232 176.117 -0.098 0.000 1.126 45 I CA -1.054 60.219 61.300 -0.044 0.000 0.973 45 I CB 1.942 39.837 38.000 -0.175 0.000 1.252 45 I HN -0.267 nan 8.210 nan 0.000 0.463 46 L N 1.893 122.997 121.223 -0.198 0.000 2.334 46 L HA 0.860 5.197 4.340 -0.006 0.000 0.277 46 L C 0.353 177.065 176.870 -0.264 0.000 1.075 46 L CA -0.235 54.371 54.840 -0.389 0.000 0.804 46 L CB 1.204 42.833 42.059 -0.717 0.000 1.174 46 L HN 0.977 nan 8.230 nan 0.000 0.438 47 G N 1.532 110.157 108.800 -0.293 0.000 2.523 47 G HA2 0.488 4.444 3.960 -0.006 0.000 0.291 47 G HA3 0.488 4.444 3.960 -0.006 0.000 0.291 47 G C -1.575 173.000 174.900 -0.542 0.000 1.450 47 G CA -0.637 44.287 45.100 -0.293 0.000 0.790 47 G HN 0.305 nan 8.290 nan 0.000 0.496 48 F N -0.733 119.083 119.950 -0.224 0.000 2.525 48 F HA 0.449 4.972 4.527 -0.006 0.000 0.346 48 F C 0.933 176.771 175.800 0.063 0.000 1.072 48 F CA -0.902 56.877 58.000 -0.368 0.000 1.033 48 F CB 1.785 40.317 39.000 -0.781 0.000 1.324 48 F HN 0.334 nan 8.300 nan 0.000 0.491 49 D N -0.424 120.125 120.400 0.249 0.000 2.369 49 D HA 0.082 4.719 4.640 -0.006 0.000 0.211 49 D C -0.260 176.059 176.300 0.031 0.000 1.077 49 D CA 0.518 54.681 54.000 0.273 0.000 0.842 49 D CB 0.633 41.564 40.800 0.218 0.000 0.947 49 D HN 0.397 nan 8.370 nan 0.000 0.509 50 S N -1.211 114.310 115.700 -0.299 0.000 2.565 50 S HA 0.554 5.021 4.470 -0.006 0.000 0.269 50 S C 0.745 174.890 174.600 -0.758 0.000 1.153 50 S CA -0.375 57.255 58.200 -0.950 0.000 0.835 50 S CB 1.925 64.836 63.200 -0.482 0.000 1.122 50 S HN -0.099 nan 8.310 nan 0.000 0.462 51 A N 1.649 123.924 122.820 -0.908 0.000 1.883 51 A HA -0.090 4.227 4.320 -0.006 0.000 0.217 51 A C 1.989 179.557 177.584 -0.028 0.000 1.186 51 A CA 2.061 54.012 52.037 -0.142 0.000 0.624 51 A CB -1.035 17.927 19.000 -0.063 0.000 0.822 51 A HN 0.899 nan 8.150 nan 0.000 0.444 52 K N -0.414 119.894 120.400 -0.153 0.000 2.160 52 K HA -0.202 4.115 4.320 -0.006 0.000 0.206 52 K C 1.920 178.397 176.600 -0.205 0.000 1.047 52 K CA 1.706 57.908 56.287 -0.142 0.000 0.930 52 K CB -0.147 32.256 32.500 -0.162 0.000 0.720 52 K HN 0.672 nan 8.250 nan 0.000 0.450 53 E N -0.927 119.079 120.200 -0.323 0.000 2.106 53 E HA -0.185 4.161 4.350 -0.006 0.000 0.192 53 E C 1.756 177.942 176.600 -0.691 0.000 0.984 53 E CA 1.149 57.162 56.400 -0.645 0.000 0.806 53 E CB -0.044 29.100 29.700 -0.927 0.000 0.750 53 E HN 0.398 nan 8.360 nan 0.000 0.458 54 Y N 0.719 120.888 120.300 -0.219 0.000 2.145 54 Y HA -0.178 4.369 4.550 -0.005 0.000 0.286 54 Y C 2.208 178.059 175.900 -0.081 0.000 1.145 54 Y CA 0.938 59.049 58.100 0.018 0.000 1.148 54 Y CB -0.087 38.473 38.460 0.167 0.000 0.981 54 Y HN 0.003 nan 8.280 nan 0.000 0.507 55 L N -0.356 120.901 121.223 0.057 0.000 2.201 55 L HA -0.179 4.158 4.340 -0.006 0.000 0.212 55 L C 1.766 178.581 176.870 -0.091 0.000 1.105 55 L CA 1.420 56.247 54.840 -0.021 0.000 0.775 55 L CB -0.352 41.690 42.059 -0.029 0.000 0.913 55 L HN 0.361 nan 8.230 nan 0.000 0.440 56 E N -0.552 119.546 120.200 -0.169 0.000 2.307 56 E HA -0.036 4.310 4.350 -0.006 0.000 0.195 56 E C 1.739 178.195 176.600 -0.240 0.000 0.975 56 E CA 0.258 56.542 56.400 -0.193 0.000 0.878 56 E CB 0.418 29.987 29.700 -0.218 0.000 0.845 56 E HN 0.445 nan 8.360 nan 0.000 0.488 57 K N 0.061 120.247 120.400 -0.356 0.000 2.216 57 K HA 0.056 4.373 4.320 -0.006 0.000 0.207 57 K C 0.163 176.656 176.600 -0.177 0.000 1.041 57 K CA 0.514 56.576 56.287 -0.375 0.000 0.966 57 K CB 0.581 32.615 32.500 -0.776 0.000 0.955 57 K HN -0.128 nan 8.250 nan 0.000 0.468 58 D N -1.392 118.976 120.400 -0.053 0.000 2.688 58 D HA 0.220 4.856 4.640 -0.006 0.000 0.210 58 D C -1.066 175.375 176.300 0.234 0.000 1.333 58 D CA -0.240 53.822 54.000 0.103 0.000 0.920 58 D CB 1.778 42.694 40.800 0.193 0.000 1.554 58 D HN 0.093 nan 8.370 nan 0.000 0.579 59 A N 3.166 126.027 122.820 0.069 0.000 2.251 59 A HA 0.106 4.422 4.320 -0.006 0.000 0.209 59 A C 0.885 178.538 177.584 0.115 0.000 1.187 59 A CA 0.379 52.492 52.037 0.127 0.000 0.823 59 A CB -0.349 18.652 19.000 0.003 0.000 0.846 59 A HN 0.630 nan 8.150 nan 0.000 0.486 60 Y N 0.404 120.846 120.300 0.236 0.000 2.347 60 Y HA 0.063 4.609 4.550 -0.006 0.000 0.294 60 Y C -1.371 174.592 175.900 0.104 0.000 1.117 60 Y CA -0.560 57.532 58.100 -0.013 0.000 1.184 60 Y CB -0.991 37.226 38.460 -0.405 0.000 1.047 60 Y HN 0.155 nan 8.280 nan 0.000 0.546 61 P HA -0.033 nan 4.420 nan 0.000 0.258 61 P C 0.790 178.311 177.300 0.368 0.000 1.172 61 P CA 2.085 65.525 63.100 0.567 0.000 0.762 61 P CB 0.130 32.102 31.700 0.454 0.000 0.764 62 G N 2.136 111.117 108.800 0.301 0.000 2.189 62 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.267 62 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.267 62 G C 0.478 175.437 174.900 0.098 0.000 0.975 62 G CA 0.110 45.291 45.100 0.133 0.000 0.644 62 G HN 0.860 nan 8.290 nan 0.000 0.537 63 A N -0.406 122.499 122.820 0.142 0.000 2.287 63 A HA 0.731 5.047 4.320 -0.006 0.000 0.273 63 A C 0.691 178.351 177.584 0.126 0.000 1.091 63 A CA 0.816 52.906 52.037 0.088 0.000 0.817 63 A CB 0.514 19.612 19.000 0.163 0.000 1.069 63 A HN 0.679 nan 8.150 nan 0.000 0.492 64 T N 1.241 115.828 114.554 0.056 0.000 2.749 64 T HA 0.458 4.804 4.350 -0.006 0.000 0.295 64 T C 0.016 174.804 174.700 0.146 0.000 0.936 64 T CA 0.066 62.230 62.100 0.107 0.000 1.060 64 T CB 0.184 69.037 68.868 -0.025 0.000 0.904 64 T HN 1.185 nan 8.240 nan 0.000 0.500 65 V N 1.509 121.464 119.914 0.068 0.000 2.628 65 V HA 1.088 5.204 4.120 -0.006 0.000 0.306 65 V C 0.099 176.148 176.094 -0.075 0.000 1.045 65 V CA -0.188 62.102 62.300 -0.016 0.000 0.905 65 V CB 1.364 33.025 31.823 -0.269 0.000 0.997 65 V HN 1.054 nan 8.190 nan 0.000 0.436 66 G N 3.707 112.482 108.800 -0.042 0.000 2.336 66 G HA2 0.418 4.375 3.960 -0.006 0.000 0.286 66 G HA3 0.418 4.375 3.960 -0.006 0.000 0.286 66 G C -2.888 171.929 174.900 -0.138 0.000 1.269 66 G CA 0.164 45.160 45.100 -0.173 0.000 0.873 66 G HN 0.475 nan 8.290 nan 0.000 0.494 67 P HA 0.079 nan 4.420 nan 0.000 0.221 67 P C 0.826 177.817 177.300 -0.515 0.000 1.145 67 P CA 1.799 64.591 63.100 -0.514 0.000 0.795 67 P CB -0.053 31.336 31.700 -0.519 0.000 0.775 68 T N -3.063 111.350 114.554 -0.234 0.000 2.809 68 T HA 0.744 5.090 4.350 -0.006 0.000 0.284 68 T C -0.298 174.381 174.700 -0.035 0.000 0.992 68 T CA -1.083 60.946 62.100 -0.118 0.000 0.957 68 T CB 1.826 70.733 68.868 0.064 0.000 0.942 68 T HN 0.033 nan 8.240 nan 0.000 0.439 69 A N 2.675 125.455 122.820 -0.067 0.000 2.363 69 A HA 0.883 5.199 4.320 -0.006 0.000 0.270 69 A C 1.125 178.779 177.584 0.117 0.000 1.121 69 A CA 0.372 52.437 52.037 0.047 0.000 0.800 69 A CB -0.519 18.439 19.000 -0.069 0.000 1.052 69 A HN 2.274 nan 8.150 nan 0.000 0.493 70 G N 1.602 110.570 108.800 0.279 0.000 2.526 70 G HA2 -0.054 3.903 3.960 -0.006 0.000 0.250 70 G HA3 -0.054 3.903 3.960 -0.006 0.000 0.250 70 G C -0.524 174.289 174.900 -0.144 0.000 1.289 70 G CA -0.582 44.510 45.100 -0.013 0.000 0.947 70 G HN 0.948 nan 8.290 nan 0.000 0.517 71 R N -0.658 119.751 120.500 -0.153 0.000 2.312 71 R HA 0.630 4.966 4.340 -0.006 0.000 0.311 71 R C -0.198 176.061 176.300 -0.068 0.000 1.004 71 R CA -0.527 55.496 56.100 -0.128 0.000 0.902 71 R CB 1.200 31.414 30.300 -0.143 0.000 1.073 71 R HN 0.418 nan 8.270 nan 0.000 0.457 72 I N 2.847 123.390 120.570 -0.045 0.000 2.382 72 I HA 0.173 4.339 4.170 -0.006 0.000 0.286 72 I C 0.229 176.327 176.117 -0.032 0.000 1.002 72 I CA -0.726 60.558 61.300 -0.028 0.000 1.135 72 I CB 1.607 39.601 38.000 -0.009 0.000 1.288 72 I HN 0.387 nan 8.210 nan 0.000 0.448 73 K N 6.646 127.026 120.400 -0.033 0.000 2.466 73 K HA -0.108 4.209 4.320 -0.006 0.000 0.278 73 K C 0.117 176.702 176.600 -0.024 0.000 1.048 73 K CA 0.608 56.877 56.287 -0.031 0.000 1.088 73 K CB 0.236 32.719 32.500 -0.029 0.000 0.884 73 K HN 0.617 nan 8.250 nan 0.000 0.478 74 D N 3.047 123.433 120.400 -0.023 0.000 3.018 74 D HA -0.214 4.422 4.640 -0.006 0.000 0.224 74 D C 0.663 176.952 176.300 -0.018 0.000 1.185 74 D CA 1.559 55.548 54.000 -0.018 0.000 0.858 74 D CB -1.249 39.542 40.800 -0.016 0.000 1.112 74 D HN 1.044 nan 8.370 nan 0.000 0.415 75 G N -0.472 108.315 108.800 -0.021 0.000 2.187 75 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.261 75 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.261 75 G C 0.094 174.975 174.900 -0.031 0.000 1.000 75 G CA 0.583 45.666 45.100 -0.028 0.000 0.718 75 G HN 0.486 nan 8.290 nan 0.000 0.519 76 L N 1.126 122.338 121.223 -0.018 0.000 2.265 76 L HA 0.715 5.052 4.340 -0.006 0.000 0.289 76 L C 0.428 177.301 176.870 0.006 0.000 1.033 76 L CA -0.746 54.092 54.840 -0.004 0.000 0.814 76 L CB 1.670 43.727 42.059 -0.004 0.000 1.203 76 L HN 0.547 nan 8.230 nan 0.000 0.423 77 V N 1.600 121.532 119.914 0.029 0.000 3.001 77 V HA 0.649 4.766 4.120 -0.006 0.000 0.314 77 V C -0.622 175.532 176.094 0.099 0.000 1.099 77 V CA -1.039 61.285 62.300 0.039 0.000 0.989 77 V CB 1.934 33.760 31.823 0.005 0.000 1.040 77 V HN 0.672 nan 8.190 nan 0.000 0.434 78 K N 2.495 122.945 120.400 0.083 0.000 2.394 78 K HA 0.707 5.024 4.320 -0.006 0.000 0.260 78 K C -1.476 175.187 176.600 0.105 0.000 0.967 78 K CA -0.515 55.840 56.287 0.113 0.000 0.855 78 K CB 1.622 34.162 32.500 0.067 0.000 1.101 78 K HN 0.751 nan 8.250 nan 0.000 0.433 79 I N 2.727 123.400 120.570 0.172 0.000 2.420 79 I HA 0.088 4.255 4.170 -0.006 0.000 0.282 79 I C -0.211 175.984 176.117 0.131 0.000 1.019 79 I CA -0.483 60.868 61.300 0.084 0.000 1.130 79 I CB 1.822 39.741 38.000 -0.135 0.000 1.262 79 I HN 0.632 nan 8.210 nan 0.000 0.454 80 S N 4.718 120.464 115.700 0.076 0.000 3.524 80 S HA -0.198 4.268 4.470 -0.006 0.000 0.377 80 S C 1.261 175.910 174.600 0.082 0.000 0.949 80 S CA 0.783 59.025 58.200 0.070 0.000 1.264 80 S CB -1.135 62.101 63.200 0.060 0.000 0.918 80 S HN 1.337 nan 8.310 nan 0.000 0.517 81 G N -0.138 108.706 108.800 0.072 0.000 2.189 81 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.267 81 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.267 81 G C -0.080 174.857 174.900 0.061 0.000 0.975 81 G CA 1.010 46.144 45.100 0.056 0.000 0.644 81 G HN 0.684 nan 8.290 nan 0.000 0.537 82 K N 0.427 120.896 120.400 0.116 0.000 2.259 82 K HA 0.418 4.735 4.320 -0.006 0.000 0.252 82 K C -1.110 175.553 176.600 0.105 0.000 0.936 82 K CA -0.856 55.475 56.287 0.074 0.000 0.810 82 K CB 0.965 33.537 32.500 0.120 0.000 1.143 82 K HN 0.040 nan 8.250 nan 0.000 0.427 83 D N 1.696 122.063 120.400 -0.055 0.000 2.256 83 D HA 0.244 4.881 4.640 -0.006 0.000 0.250 83 D C -0.971 175.209 176.300 -0.201 0.000 1.093 83 D CA 0.323 54.309 54.000 -0.024 0.000 0.882 83 D CB 0.561 41.330 40.800 -0.052 0.000 1.185 83 D HN 0.243 nan 8.370 nan 0.000 0.437 84 Y N 0.790 121.064 120.300 -0.043 0.000 2.442 84 Y HA 0.437 4.987 4.550 -0.001 0.000 0.344 84 Y C -0.266 175.584 175.900 -0.083 0.000 0.976 84 Y CA -0.989 57.074 58.100 -0.062 0.000 1.040 84 Y CB 1.296 39.708 38.460 -0.081 0.000 1.228 84 Y HN 0.128 nan 8.280 nan 0.000 0.451 85 I N 4.412 125.012 120.570 0.049 0.000 2.354 85 I HA 0.365 4.532 4.170 -0.006 0.000 0.292 85 I C -0.467 175.627 176.117 -0.037 0.000 0.989 85 I CA -0.172 61.126 61.300 -0.004 0.000 1.188 85 I CB 0.654 38.642 38.000 -0.019 0.000 1.342 85 I HN 0.364 nan 8.210 nan 0.000 0.457 86 L N 4.343 125.507 121.223 -0.098 0.000 2.400 86 L HA 0.435 4.772 4.340 -0.006 0.000 0.264 86 L C 0.841 177.672 176.870 -0.064 0.000 1.061 86 L CA -0.933 53.802 54.840 -0.174 0.000 0.799 86 L CB 0.360 42.198 42.059 -0.368 0.000 1.240 86 L HN 0.596 nan 8.230 nan 0.000 0.461 87 N N 1.241 119.928 118.700 -0.021 0.000 2.357 87 N HA -0.057 4.679 4.740 -0.006 0.000 0.257 87 N C -1.013 174.517 175.510 0.033 0.000 1.250 87 N CA 0.248 53.318 53.050 0.033 0.000 0.862 87 N CB 0.553 39.091 38.487 0.086 0.000 1.066 87 N HN 0.539 nan 8.380 nan 0.000 0.468 88 Q N 2.190 122.005 119.800 0.025 0.000 2.372 88 Q HA 0.187 4.524 4.340 -0.006 0.000 0.259 88 Q C 0.181 176.200 176.000 0.032 0.000 0.993 88 Q CA -0.673 55.142 55.803 0.021 0.000 0.854 88 Q CB 0.900 29.643 28.738 0.007 0.000 1.231 88 Q HN 0.643 nan 8.270 nan 0.000 0.462 89 N N 1.536 120.261 118.700 0.041 0.000 2.171 89 N HA -0.018 4.719 4.740 -0.006 0.000 0.212 89 N C -0.425 175.109 175.510 0.040 0.000 1.184 89 N CA -0.045 53.036 53.050 0.053 0.000 0.888 89 N CB 0.841 39.380 38.487 0.088 0.000 1.038 89 N HN 0.510 nan 8.380 nan 0.000 0.517 90 E N 0.813 121.024 120.200 0.018 0.000 2.914 90 E HA 0.407 4.754 4.350 -0.006 0.000 0.246 90 E C 0.160 176.759 176.600 -0.003 0.000 1.146 90 E CA -0.170 56.233 56.400 0.005 0.000 0.803 90 E CB 0.039 29.726 29.700 -0.022 0.000 1.409 90 E HN 0.302 nan 8.360 nan 0.000 0.392 91 G N 4.454 113.256 108.800 0.004 0.000 2.547 91 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.271 91 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.271 91 G C -1.629 173.269 174.900 -0.002 0.000 1.209 91 G CA 0.060 45.160 45.100 0.000 0.000 0.959 91 G HN 0.507 nan 8.290 nan 0.000 0.563 92 P HA 0.176 nan 4.420 nan 0.000 0.249 92 P C 0.487 177.780 177.300 -0.013 0.000 1.229 92 P CA 0.701 63.796 63.100 -0.009 0.000 0.788 92 P CB 0.326 32.020 31.700 -0.011 0.000 1.072 93 Q N -0.068 119.722 119.800 -0.017 0.000 2.227 93 Q HA 0.372 4.708 4.340 -0.006 0.000 0.245 93 Q C -0.159 175.832 176.000 -0.016 0.000 0.926 93 Q CA 0.277 56.064 55.803 -0.026 0.000 0.895 93 Q CB 0.687 29.399 28.738 -0.044 0.000 1.230 93 Q HN -0.163 nan 8.270 nan 0.000 0.450 94 T N 2.615 117.160 114.554 -0.016 0.000 2.781 94 T HA 0.459 4.806 4.350 -0.006 0.000 0.305 94 T C -1.013 173.679 174.700 -0.014 0.000 1.001 94 T CA -0.462 61.644 62.100 0.009 0.000 0.950 94 T CB 0.019 68.899 68.868 0.020 0.000 0.955 94 T HN 0.328 nan 8.240 nan 0.000 0.471 95 L N 5.197 126.404 121.223 -0.026 0.000 2.296 95 L HA 0.476 4.813 4.340 -0.006 0.000 0.286 95 L C 0.030 176.870 176.870 -0.051 0.000 1.023 95 L CA -0.059 54.690 54.840 -0.151 0.000 0.812 95 L CB 0.210 42.132 42.059 -0.228 0.000 1.223 95 L HN 0.672 nan 8.230 nan 0.000 0.421 96 H N 4.292 123.333 119.070 -0.047 0.000 2.626 96 H HA -0.163 4.389 4.556 -0.006 0.000 0.317 96 H C 1.263 176.620 175.328 0.048 0.000 1.140 96 H CA 0.909 56.921 56.048 -0.060 0.000 1.134 96 H CB -1.376 28.263 29.762 -0.205 0.000 1.486 96 H HN 1.123 nan 8.280 nan 0.000 0.417 97 G N -1.940 106.984 108.800 0.207 0.000 2.179 97 G HA2 0.079 4.035 3.960 -0.006 0.000 0.260 97 G HA3 0.079 4.035 3.960 -0.006 0.000 0.260 97 G C 1.050 176.130 174.900 0.300 0.000 0.977 97 G CA 1.055 46.300 45.100 0.242 0.000 0.641 97 G HN 1.837 nan 8.290 nan 0.000 0.533 98 G N -0.722 108.222 108.800 0.241 0.000 2.631 98 G HA2 0.361 4.318 3.960 -0.006 0.000 0.504 98 G HA3 0.361 4.318 3.960 -0.006 0.000 0.504 98 G C -0.085 174.943 174.900 0.213 0.000 1.306 98 G CA 0.547 45.769 45.100 0.204 0.000 0.897 98 G HN 1.922 nan 8.290 nan 0.000 0.520 99 E N 0.362 120.660 120.200 0.163 0.000 2.392 99 E HA 0.483 4.829 4.350 -0.006 0.000 0.259 99 E C -0.003 176.682 176.600 0.143 0.000 1.108 99 E CA 0.182 56.674 56.400 0.153 0.000 0.916 99 E CB 0.496 30.255 29.700 0.098 0.000 0.989 99 E HN 0.600 nan 8.360 nan 0.000 0.432 100 E N -0.327 119.937 120.200 0.107 0.000 2.199 100 E HA -0.216 4.131 4.350 -0.006 0.000 0.208 100 E C -0.498 176.131 176.600 0.048 0.000 1.310 100 E CA 0.864 57.281 56.400 0.029 0.000 0.709 100 E CB -1.574 28.139 29.700 0.022 0.000 1.127 100 E HN 0.529 nan 8.360 nan 0.000 0.354 101 S N -0.567 115.217 115.700 0.139 0.000 2.598 101 S HA 0.406 4.872 4.470 -0.006 0.000 0.267 101 S C 1.948 176.635 174.600 0.145 0.000 1.189 101 S CA -0.013 58.313 58.200 0.210 0.000 1.010 101 S CB 0.588 64.008 63.200 0.367 0.000 1.084 101 S HN 0.427 nan 8.310 nan 0.000 0.541 102 I N 0.788 121.509 120.570 0.252 0.000 2.530 102 I HA -0.139 4.028 4.170 -0.006 0.000 0.257 102 I C 1.897 178.265 176.117 0.418 0.000 1.179 102 I CA 1.738 63.209 61.300 0.286 0.000 1.440 102 I CB -0.759 37.434 38.000 0.322 0.000 1.087 102 I HN 0.713 nan 8.210 nan 0.000 0.440 103 H N 1.183 120.389 119.070 0.227 0.000 2.555 103 H HA 0.045 4.597 4.556 -0.006 0.000 0.269 103 H C 1.694 177.086 175.328 0.106 0.000 0.988 103 H CA 1.259 57.403 56.048 0.161 0.000 1.178 103 H CB -0.867 28.971 29.762 0.128 0.000 1.373 103 H HN 0.559 nan 8.280 nan 0.000 0.588 104 T N -2.076 112.228 114.554 -0.416 0.000 3.054 104 T HA 0.190 4.537 4.350 -0.006 0.000 0.255 104 T C 0.535 175.203 174.700 -0.053 0.000 1.035 104 T CA -0.645 61.279 62.100 -0.293 0.000 0.941 104 T CB 0.538 69.178 68.868 -0.380 0.000 1.026 104 T HN -0.002 nan 8.240 nan 0.000 0.533 105 K N 1.346 121.790 120.400 0.074 0.000 2.095 105 K HA 0.508 4.824 4.320 -0.006 0.000 0.252 105 K C -0.424 176.337 176.600 0.269 0.000 0.977 105 K CA -0.790 55.566 56.287 0.114 0.000 0.900 105 K CB 1.718 34.232 32.500 0.023 0.000 1.060 105 K HN 0.237 nan 8.250 nan 0.000 0.449 106 L N 2.335 123.682 121.223 0.206 0.000 2.283 106 L HA 0.212 4.548 4.340 -0.006 0.000 0.287 106 L C -0.539 176.551 176.870 0.365 0.000 1.073 106 L CA -0.674 54.336 54.840 0.283 0.000 0.822 106 L CB 0.148 42.321 42.059 0.191 0.000 1.186 106 L HN 0.325 nan 8.230 nan 0.000 0.436 107 W N 2.176 123.572 121.300 0.160 0.000 2.381 107 W HA 0.402 5.059 4.660 -0.005 0.000 0.329 107 W C 0.812 177.519 176.519 0.313 0.000 1.157 107 W CA -0.951 56.527 57.345 0.222 0.000 1.240 107 W CB 0.820 30.451 29.460 0.285 0.000 1.199 107 W HN 0.418 nan 8.180 nan 0.000 0.579 108 T N 0.000 114.810 114.554 0.427 0.000 2.828 108 T HA 0.630 4.977 4.350 -0.006 0.000 0.290 108 T C -0.883 174.046 174.700 0.382 0.000 1.019 108 T CA -0.182 62.085 62.100 0.279 0.000 1.031 108 T CB 0.960 69.891 68.868 0.104 0.000 1.001 108 T HN 0.455 nan 8.240 nan 0.000 0.531 109 Y N -2.545 117.812 120.300 0.095 0.000 2.656 109 Y HA 0.774 5.321 4.550 -0.006 0.000 0.334 109 Y C -1.293 174.544 175.900 -0.105 0.000 1.179 109 Y CA -1.304 56.744 58.100 -0.088 0.000 1.050 109 Y CB 1.268 39.478 38.460 -0.418 0.000 1.308 109 Y HN 0.757 nan 8.280 nan 0.000 0.456 110 E N 1.292 121.500 120.200 0.014 0.000 2.331 110 E HA 0.599 4.946 4.350 -0.006 0.000 0.275 110 E C -1.736 174.884 176.600 0.033 0.000 0.895 110 E CA -1.196 55.193 56.400 -0.019 0.000 0.753 110 E CB 3.378 33.053 29.700 -0.041 0.000 1.216 110 E HN 0.539 nan 8.360 nan 0.000 0.434 111 V N 2.009 121.955 119.914 0.052 0.000 2.427 111 V HA 0.386 4.503 4.120 -0.006 0.000 0.286 111 V C -0.224 175.875 176.094 0.009 0.000 1.034 111 V CA -0.339 61.977 62.300 0.027 0.000 0.893 111 V CB 1.776 33.639 31.823 0.067 0.000 0.982 111 V HN 0.673 nan 8.190 nan 0.000 0.452 112 T N 3.173 117.726 114.554 -0.002 0.000 2.815 112 T HA 0.244 4.591 4.350 -0.006 0.000 0.289 112 T C -0.691 174.015 174.700 0.010 0.000 1.000 112 T CA -0.362 61.740 62.100 0.002 0.000 0.958 112 T CB 0.961 69.827 68.868 -0.004 0.000 0.944 112 T HN 0.719 nan 8.240 nan 0.000 0.442 113 D N 3.405 123.814 120.400 0.014 0.000 2.339 113 D HA 0.206 4.843 4.640 -0.006 0.000 0.241 113 D C 0.419 176.726 176.300 0.011 0.000 1.183 113 D CA -0.458 53.553 54.000 0.018 0.000 0.859 113 D CB 0.636 41.450 40.800 0.022 0.000 1.067 113 D HN 0.451 nan 8.370 nan 0.000 0.484 114 L N 3.299 124.528 121.223 0.010 0.000 2.872 114 L HA 0.332 4.669 4.340 -0.006 0.000 0.245 114 L C 1.702 178.573 176.870 0.001 0.000 1.211 114 L CA -0.095 54.747 54.840 0.003 0.000 1.013 114 L CB -0.100 41.958 42.059 -0.002 0.000 1.326 114 L HN 0.703 nan 8.230 nan 0.000 0.525 115 G N 1.243 110.047 108.800 0.006 0.000 4.163 115 G HA2 -0.428 3.528 3.960 -0.006 0.000 0.300 115 G HA3 -0.428 3.528 3.960 -0.006 0.000 0.300 115 G C 0.959 175.858 174.900 -0.001 0.000 1.488 115 G CA 0.414 45.516 45.100 0.003 0.000 1.052 115 G HN 0.341 nan 8.290 nan 0.000 0.687 116 A N 1.099 123.912 122.820 -0.011 0.000 2.206 116 A HA 0.535 4.852 4.320 -0.006 0.000 0.211 116 A C 0.889 178.452 177.584 -0.034 0.000 1.158 116 A CA 2.122 54.144 52.037 -0.026 0.000 0.761 116 A CB -0.117 18.865 19.000 -0.031 0.000 0.801 116 A HN 0.842 nan 8.150 nan 0.000 0.473 117 E N -0.794 119.398 120.200 -0.013 0.000 2.308 117 E HA 0.541 4.888 4.350 -0.006 0.000 0.275 117 E C -1.982 174.635 176.600 0.029 0.000 0.890 117 E CA -0.505 55.895 56.400 0.001 0.000 0.754 117 E CB 2.277 31.974 29.700 -0.005 0.000 1.207 117 E HN -0.050 nan 8.360 nan 0.000 0.426 118 V N 3.722 123.676 119.914 0.067 0.000 2.540 118 V HA 0.351 4.467 4.120 -0.006 0.000 0.302 118 V C -0.676 175.458 176.094 0.067 0.000 1.035 118 V CA -0.669 61.674 62.300 0.070 0.000 0.873 118 V CB 1.807 33.688 31.823 0.098 0.000 0.992 118 V HN 0.692 nan 8.190 nan 0.000 0.428 119 Q N 2.860 122.674 119.800 0.023 0.000 2.309 119 Q HA 0.733 5.069 4.340 -0.006 0.000 0.264 119 Q C -1.370 174.589 176.000 -0.069 0.000 1.008 119 Q CA -0.759 55.037 55.803 -0.010 0.000 0.853 119 Q CB 2.899 31.628 28.738 -0.014 0.000 1.314 119 Q HN 0.567 nan 8.270 nan 0.000 0.448 120 V N 2.311 122.134 119.914 -0.151 0.000 2.349 120 V HA 0.318 4.435 4.120 -0.006 0.000 0.284 120 V C -0.514 175.348 176.094 -0.387 0.000 1.014 120 V CA -0.758 61.344 62.300 -0.329 0.000 0.826 120 V CB 1.248 32.771 31.823 -0.501 0.000 1.009 120 V HN 0.602 nan 8.190 nan 0.000 0.431 121 K N 4.725 124.946 120.400 -0.298 0.000 2.281 121 K HA 0.565 4.881 4.320 -0.006 0.000 0.272 121 K C -1.302 175.197 176.600 -0.169 0.000 1.048 121 K CA -0.427 55.766 56.287 -0.157 0.000 0.898 121 K CB 0.618 33.099 32.500 -0.032 0.000 1.128 121 K HN 0.475 nan 8.250 nan 0.000 0.460 122 F N 1.520 121.551 119.950 0.135 0.000 2.404 122 F HA 0.298 4.822 4.527 -0.006 0.000 0.339 122 F C 0.433 176.528 175.800 0.493 0.000 1.105 122 F CA -0.318 57.857 58.000 0.292 0.000 1.087 122 F CB 1.938 40.985 39.000 0.079 0.000 1.143 122 F HN 0.325 nan 8.300 nan 0.000 0.491 123 S N 3.475 119.600 115.700 0.707 0.000 2.542 123 S HA 0.840 5.307 4.470 -0.006 0.000 0.293 123 S C -1.540 173.150 174.600 0.151 0.000 1.089 123 S CA -0.637 57.824 58.200 0.436 0.000 0.961 123 S CB 2.173 65.494 63.200 0.202 0.000 1.062 123 S HN 0.499 nan 8.310 nan 0.000 0.483 124 L N 1.949 123.059 121.223 -0.187 0.000 2.612 124 L HA 0.651 4.987 4.340 -0.006 0.000 0.256 124 L C -1.821 174.852 176.870 -0.328 0.000 0.949 124 L CA -0.434 54.100 54.840 -0.510 0.000 0.867 124 L CB 1.807 42.992 42.059 -1.456 0.000 1.417 124 L HN 0.485 nan 8.230 nan 0.000 0.414 125 V N 2.411 122.175 119.914 -0.250 0.000 2.398 125 V HA 0.556 4.673 4.120 -0.006 0.000 0.286 125 V C -0.012 175.985 176.094 -0.162 0.000 1.026 125 V CA -0.412 61.791 62.300 -0.163 0.000 0.868 125 V CB 1.629 33.390 31.823 -0.104 0.000 0.982 125 V HN 0.779 nan 8.190 nan 0.000 0.443 126 S N 5.066 120.689 115.700 -0.129 0.000 2.404 126 S HA 0.341 4.808 4.470 -0.006 0.000 0.309 126 S C 0.191 174.761 174.600 -0.051 0.000 1.076 126 S CA -0.816 57.328 58.200 -0.092 0.000 1.095 126 S CB -0.354 62.799 63.200 -0.078 0.000 0.972 126 S HN 0.814 nan 8.310 nan 0.000 0.484 127 N N 3.439 122.118 118.700 -0.035 0.000 2.344 127 N HA 0.042 4.779 4.740 -0.006 0.000 0.236 127 N C -0.337 175.181 175.510 0.014 0.000 1.279 127 N CA 0.007 53.050 53.050 -0.013 0.000 0.882 127 N CB 0.226 38.709 38.487 -0.007 0.000 1.110 127 N HN 0.671 nan 8.380 nan 0.000 0.436 128 D N -0.383 120.026 120.400 0.015 0.000 2.493 128 D HA 0.252 4.889 4.640 -0.006 0.000 0.240 128 D C 1.219 177.550 176.300 0.052 0.000 1.142 128 D CA 1.495 55.515 54.000 0.033 0.000 0.872 128 D CB -0.006 40.808 40.800 0.024 0.000 1.173 128 D HN 0.674 nan 8.370 nan 0.000 0.467 129 G N 2.600 111.448 108.800 0.079 0.000 2.217 129 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.246 129 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.246 129 G C 0.608 175.572 174.900 0.107 0.000 0.990 129 G CA 0.297 45.450 45.100 0.089 0.000 0.627 129 G HN 0.709 nan 8.290 nan 0.000 0.522 130 T N 2.048 116.671 114.554 0.115 0.000 2.831 130 T HA 0.325 4.672 4.350 -0.006 0.000 0.291 130 T C 1.060 175.899 174.700 0.230 0.000 0.981 130 T CA 0.973 63.149 62.100 0.127 0.000 1.174 130 T CB 0.233 69.153 68.868 0.085 0.000 0.929 130 T HN 0.593 nan 8.240 nan 0.000 0.532 131 N N 1.949 120.758 118.700 0.181 0.000 2.713 131 N HA -0.240 4.496 4.740 -0.006 0.000 0.251 131 N C 1.120 176.696 175.510 0.110 0.000 1.117 131 N CA 1.856 55.029 53.050 0.204 0.000 0.770 131 N CB -1.385 37.288 38.487 0.310 0.000 1.137 131 N HN 1.179 nan 8.380 nan 0.000 0.566 132 G N -2.705 106.141 108.800 0.076 0.000 2.175 132 G HA2 -0.348 3.609 3.960 -0.006 0.000 0.244 132 G HA3 -0.348 3.609 3.960 -0.006 0.000 0.244 132 G C -0.159 174.698 174.900 -0.072 0.000 0.982 132 G CA 0.229 45.321 45.100 -0.013 0.000 0.641 132 G HN 0.423 nan 8.290 nan 0.000 0.527 133 Y N 1.562 121.880 120.300 0.030 0.000 2.359 133 Y HA 0.475 5.022 4.550 -0.004 0.000 0.334 133 Y C -1.705 174.172 175.900 -0.039 0.000 1.058 133 Y CA -2.114 55.974 58.100 -0.020 0.000 1.244 133 Y CB 0.885 39.347 38.460 0.003 0.000 1.187 133 Y HN -0.008 nan 8.280 nan 0.000 0.510 134 P HA 0.228 nan 4.420 nan 0.000 0.269 134 P C 0.198 177.512 177.300 0.025 0.000 1.209 134 P CA 0.243 63.337 63.100 -0.009 0.000 0.776 134 P CB 1.084 32.706 31.700 -0.129 0.000 0.876 135 G N 1.123 109.933 108.800 0.016 0.000 2.604 135 G HA2 0.403 4.360 3.960 -0.006 0.000 0.242 135 G HA3 0.403 4.360 3.960 -0.006 0.000 0.242 135 G C -1.244 173.650 174.900 -0.009 0.000 1.208 135 G CA -0.780 44.317 45.100 -0.005 0.000 0.912 135 G HN 0.571 nan 8.290 nan 0.000 0.502 136 K N -0.438 119.951 120.400 -0.019 0.000 2.219 136 K HA 0.575 4.891 4.320 -0.006 0.000 0.258 136 K C -0.603 175.959 176.600 -0.063 0.000 1.008 136 K CA -0.195 56.072 56.287 -0.032 0.000 0.928 136 K CB 1.220 33.700 32.500 -0.033 0.000 0.983 136 K HN 0.326 nan 8.250 nan 0.000 0.484 137 I N 1.901 122.419 120.570 -0.087 0.000 2.389 137 I HA 0.156 4.323 4.170 -0.006 0.000 0.288 137 I C -0.463 175.568 176.117 -0.143 0.000 0.999 137 I CA -0.770 60.439 61.300 -0.152 0.000 1.129 137 I CB 1.713 39.593 38.000 -0.200 0.000 1.288 137 I HN 0.637 nan 8.210 nan 0.000 0.444 138 E N 7.772 127.890 120.200 -0.138 0.000 2.081 138 E HA 0.486 4.833 4.350 -0.006 0.000 0.281 138 E C -0.855 175.692 176.600 -0.090 0.000 0.986 138 E CA -0.355 55.987 56.400 -0.095 0.000 0.796 138 E CB 1.416 31.081 29.700 -0.058 0.000 1.085 138 E HN 0.495 nan 8.360 nan 0.000 0.398 139 M N 1.632 121.203 119.600 -0.048 0.000 2.598 139 M HA 0.402 4.879 4.480 -0.006 0.000 0.317 139 M C -0.236 176.192 176.300 0.215 0.000 1.179 139 M CA -0.802 54.543 55.300 0.074 0.000 0.936 139 M CB 2.167 34.877 32.600 0.184 0.000 1.713 139 M HN 0.404 nan 8.290 nan 0.000 0.460 140 S N 0.820 116.700 115.700 0.301 0.000 2.540 140 S HA 0.825 5.292 4.470 -0.006 0.000 0.275 140 S C -1.359 173.419 174.600 0.297 0.000 1.123 140 S CA -0.785 57.624 58.200 0.349 0.000 0.907 140 S CB 1.877 65.205 63.200 0.212 0.000 1.081 140 S HN 0.481 nan 8.310 nan 0.000 0.476 141 V N 2.520 122.583 119.914 0.247 0.000 2.483 141 V HA 0.565 4.681 4.120 -0.006 0.000 0.297 141 V C -0.437 175.609 176.094 -0.080 0.000 1.027 141 V CA -0.407 61.849 62.300 -0.073 0.000 0.855 141 V CB 1.874 33.541 31.823 -0.260 0.000 0.995 141 V HN 1.046 nan 8.190 nan 0.000 0.424 142 T N 4.615 119.049 114.554 -0.201 0.000 2.758 142 T HA 0.485 4.832 4.350 -0.006 0.000 0.285 142 T C -0.516 174.026 174.700 -0.264 0.000 0.981 142 T CA -0.358 61.663 62.100 -0.132 0.000 0.965 142 T CB 0.275 69.133 68.868 -0.016 0.000 0.927 142 T HN 0.564 nan 8.240 nan 0.000 0.448 143 H N 2.049 121.039 119.070 -0.134 0.000 2.459 143 H HA 0.593 5.146 4.556 -0.005 0.000 0.332 143 H C 0.097 175.344 175.328 -0.134 0.000 1.094 143 H CA -0.392 55.552 56.048 -0.173 0.000 1.224 143 H CB 1.657 30.968 29.762 -0.751 0.000 1.449 143 H HN 0.720 nan 8.280 nan 0.000 0.484 144 S N 2.754 118.586 115.700 0.219 0.000 2.599 144 S HA 0.657 5.123 4.470 -0.006 0.000 0.287 144 S C -1.202 173.666 174.600 0.446 0.000 1.105 144 S CA -0.859 57.473 58.200 0.220 0.000 0.899 144 S CB 2.534 65.805 63.200 0.119 0.000 1.100 144 S HN 0.362 nan 8.310 nan 0.000 0.482 145 F N 1.887 121.938 119.950 0.169 0.000 2.581 145 F HA 0.642 5.166 4.527 -0.006 0.000 0.311 145 F C -1.492 174.378 175.800 0.118 0.000 1.113 145 F CA -0.974 57.130 58.000 0.173 0.000 0.935 145 F CB 1.890 40.975 39.000 0.140 0.000 1.232 145 F HN 0.958 nan 8.300 nan 0.000 0.445 146 D N 1.868 122.051 120.400 -0.362 0.000 2.687 146 D HA 0.281 4.918 4.640 -0.006 0.000 0.264 146 D C -0.012 176.003 176.300 -0.474 0.000 1.091 146 D CA -0.469 53.350 54.000 -0.301 0.000 1.123 146 D CB 0.623 41.344 40.800 -0.132 0.000 1.407 146 D HN 0.303 nan 8.370 nan 0.000 0.591 147 D N -0.847 119.408 120.400 -0.241 0.000 2.310 147 D HA -0.059 4.578 4.640 -0.006 0.000 0.212 147 D C 0.183 176.389 176.300 -0.157 0.000 0.965 147 D CA 0.790 54.680 54.000 -0.183 0.000 0.879 147 D CB -0.009 40.736 40.800 -0.092 0.000 0.921 147 D HN 0.406 nan 8.370 nan 0.000 0.510 148 D N 0.572 120.878 120.400 -0.156 0.000 2.342 148 D HA -0.001 4.636 4.640 -0.006 0.000 0.221 148 D C 0.029 176.270 176.300 -0.098 0.000 1.101 148 D CA -0.092 53.852 54.000 -0.093 0.000 0.837 148 D CB 0.224 40.993 40.800 -0.052 0.000 0.938 148 D HN 0.026 nan 8.370 nan 0.000 0.508 149 N N 1.300 119.880 118.700 -0.200 0.000 2.754 149 N HA -0.163 4.574 4.740 -0.006 0.000 0.248 149 N C -0.562 175.111 175.510 0.272 0.000 1.093 149 N CA 0.788 53.834 53.050 -0.007 0.000 0.699 149 N CB -1.199 37.369 38.487 0.135 0.000 1.016 149 N HN 0.414 nan 8.380 nan 0.000 0.552 150 K N -0.001 120.471 120.400 0.120 0.000 2.235 150 K HA 0.308 4.625 4.320 -0.006 0.000 0.266 150 K C -0.242 176.665 176.600 0.510 0.000 0.980 150 K CA -0.657 55.812 56.287 0.302 0.000 0.849 150 K CB 1.276 33.849 32.500 0.121 0.000 1.098 150 K HN 0.155 nan 8.250 nan 0.000 0.445 151 W N 5.747 127.278 121.300 0.386 0.000 2.294 151 W HA 0.326 4.983 4.660 -0.005 0.000 0.314 151 W C -0.928 175.744 176.519 0.255 0.000 1.044 151 W CA -1.153 56.366 57.345 0.290 0.000 1.284 151 W CB 0.550 29.931 29.460 -0.131 0.000 1.231 151 W HN 0.408 nan 8.180 nan 0.000 0.419 152 K N 6.891 127.425 120.400 0.223 0.000 2.259 152 K HA 0.639 4.956 4.320 -0.006 0.000 0.252 152 K C -1.245 175.281 176.600 -0.123 0.000 0.936 152 K CA -0.682 55.566 56.287 -0.065 0.000 0.810 152 K CB 1.198 33.699 32.500 0.003 0.000 1.143 152 K HN 0.557 nan 8.250 nan 0.000 0.427 153 I N 3.223 123.633 120.570 -0.266 0.000 2.389 153 I HA 0.247 4.414 4.170 -0.006 0.000 0.288 153 I C -0.872 175.081 176.117 -0.273 0.000 0.999 153 I CA -0.954 60.119 61.300 -0.377 0.000 1.129 153 I CB 1.431 39.153 38.000 -0.463 0.000 1.288 153 I HN 0.619 nan 8.210 nan 0.000 0.444 154 H N 6.055 124.872 119.070 -0.423 0.000 2.589 154 H HA 0.513 5.066 4.556 -0.005 0.000 0.335 154 H C -1.699 173.474 175.328 -0.258 0.000 1.019 154 H CA -0.554 55.359 56.048 -0.226 0.000 1.213 154 H CB 0.855 30.550 29.762 -0.111 0.000 1.472 154 H HN 0.357 nan 8.280 nan 0.000 0.508 155 Y N 2.517 122.571 120.300 -0.410 0.000 2.361 155 Y HA 0.426 4.973 4.550 -0.005 0.000 0.332 155 Y C 0.197 175.977 175.900 -0.199 0.000 1.101 155 Y CA -0.598 57.425 58.100 -0.128 0.000 1.137 155 Y CB 1.536 40.120 38.460 0.207 0.000 1.207 155 Y HN 0.566 nan 8.280 nan 0.000 0.463 156 E N 1.436 121.738 120.200 0.171 0.000 2.314 156 E HA 0.831 5.178 4.350 -0.006 0.000 0.272 156 E C -1.481 175.221 176.600 0.170 0.000 0.884 156 E CA -1.110 55.382 56.400 0.153 0.000 0.753 156 E CB 2.444 32.186 29.700 0.070 0.000 1.213 156 E HN 0.667 nan 8.360 nan 0.000 0.432 157 A N 2.828 125.704 122.820 0.094 0.000 2.589 157 A HA 0.746 5.063 4.320 -0.006 0.000 0.296 157 A C -1.494 175.997 177.584 -0.155 0.000 1.062 157 A CA -0.537 51.394 52.037 -0.177 0.000 0.686 157 A CB 1.048 19.575 19.000 -0.788 0.000 1.282 157 A HN 0.523 nan 8.150 nan 0.000 0.404 158 I N 0.960 121.421 120.570 -0.182 0.000 2.569 158 I HA 0.531 4.698 4.170 -0.006 0.000 0.290 158 I C -0.087 175.938 176.117 -0.152 0.000 1.088 158 I CA -0.547 60.678 61.300 -0.124 0.000 1.047 158 I CB 2.347 40.312 38.000 -0.058 0.000 1.237 158 I HN 0.557 nan 8.210 nan 0.000 0.421 159 S N 2.585 118.209 115.700 -0.127 0.000 2.503 159 S HA 0.339 4.805 4.470 -0.006 0.000 0.301 159 S C 0.167 174.731 174.600 -0.060 0.000 1.087 159 S CA -0.493 57.643 58.200 -0.107 0.000 1.042 159 S CB 1.579 64.711 63.200 -0.113 0.000 1.043 159 S HN 0.607 nan 8.310 nan 0.000 0.489 160 D N 2.255 122.628 120.400 -0.046 0.000 2.277 160 D HA 0.174 4.811 4.640 -0.006 0.000 0.208 160 D C 0.011 176.300 176.300 -0.017 0.000 0.962 160 D CA 1.197 55.181 54.000 -0.027 0.000 0.865 160 D CB 0.285 41.073 40.800 -0.020 0.000 0.939 160 D HN 0.469 nan 8.370 nan 0.000 0.510 161 K N 0.349 120.736 120.400 -0.022 0.000 2.443 161 K HA 0.250 4.567 4.320 -0.006 0.000 0.251 161 K C -1.194 175.390 176.600 -0.026 0.000 0.972 161 K CA -0.907 55.371 56.287 -0.014 0.000 0.833 161 K CB 1.845 34.340 32.500 -0.008 0.000 1.317 161 K HN -0.251 nan 8.250 nan 0.000 0.441 162 D N 1.577 121.965 120.400 -0.020 0.000 2.487 162 D HA 0.062 4.699 4.640 -0.006 0.000 0.243 162 D C 0.074 176.334 176.300 -0.066 0.000 1.154 162 D CA 0.948 54.933 54.000 -0.026 0.000 0.876 162 D CB 1.064 41.859 40.800 -0.007 0.000 1.161 162 D HN 0.400 nan 8.370 nan 0.000 0.478 163 T N 0.200 114.725 114.554 -0.047 0.000 2.572 163 T HA 0.633 4.980 4.350 -0.006 0.000 0.274 163 T C -1.436 173.270 174.700 0.010 0.000 0.949 163 T CA -0.478 61.591 62.100 -0.052 0.000 1.126 163 T CB 0.757 69.622 68.868 -0.006 0.000 1.478 163 T HN 0.141 nan 8.240 nan 0.000 0.492 164 V N 0.266 120.235 119.914 0.092 0.000 2.789 164 V HA 0.954 5.070 4.120 -0.006 0.000 0.311 164 V C -1.507 174.719 176.094 0.221 0.000 1.073 164 V CA -0.848 61.532 62.300 0.134 0.000 0.921 164 V CB 1.518 33.408 31.823 0.112 0.000 1.009 164 V HN 0.772 nan 8.190 nan 0.000 0.426 165 F N 3.458 123.363 119.950 -0.076 0.000 2.604 165 F HA 0.770 5.294 4.527 -0.006 0.000 0.316 165 F C -0.619 175.027 175.800 -0.256 0.000 1.136 165 F CA -0.358 57.505 58.000 -0.229 0.000 0.989 165 F CB 2.259 41.031 39.000 -0.379 0.000 1.258 165 F HN 0.827 nan 8.300 nan 0.000 0.451 166 N N 6.069 124.381 118.700 -0.648 0.000 3.211 166 N HA 0.255 4.992 4.740 -0.006 0.000 0.183 166 N C -3.328 171.875 175.510 -0.512 0.000 1.447 166 N CA -1.010 51.797 53.050 -0.405 0.000 0.840 166 N CB 1.416 39.815 38.487 -0.147 0.000 1.611 166 N HN 0.147 nan 8.380 nan 0.000 0.610 167 P HA 0.401 nan 4.420 nan 0.000 0.279 167 P C -0.397 176.605 177.300 -0.496 0.000 1.276 167 P CA -0.107 62.613 63.100 -0.634 0.000 0.801 167 P CB 1.755 32.995 31.700 -0.767 0.000 1.127 168 T N -2.055 112.318 114.554 -0.301 0.000 2.711 168 T HA 0.629 4.976 4.350 -0.006 0.000 0.302 168 T C -1.176 173.569 174.700 0.074 0.000 1.373 168 T CA -0.640 61.366 62.100 -0.157 0.000 1.000 168 T CB 0.794 69.602 68.868 -0.100 0.000 1.483 168 T HN 0.471 nan 8.240 nan 0.000 0.499 169 G N 0.528 109.446 108.800 0.196 0.000 2.417 169 G HA2 0.462 4.419 3.960 -0.006 0.000 0.320 169 G HA3 0.462 4.419 3.960 -0.006 0.000 0.320 169 G C -0.271 174.721 174.900 0.154 0.000 1.204 169 G CA -0.205 45.052 45.100 0.262 0.000 0.923 169 G HN 0.756 nan 8.290 nan 0.000 0.466 170 H N 3.027 122.129 119.070 0.052 0.000 2.605 170 H HA 0.197 4.750 4.556 -0.006 0.000 0.308 170 H C 0.744 176.027 175.328 -0.075 0.000 1.080 170 H CA -0.193 55.825 56.048 -0.050 0.000 1.119 170 H CB 0.421 30.147 29.762 -0.060 0.000 1.479 170 H HN 0.285 nan 8.280 nan 0.000 0.537 171 V N 1.303 121.230 119.914 0.021 0.000 2.963 171 V HA -0.014 4.103 4.120 -0.006 0.000 0.306 171 V C -0.732 175.202 176.094 -0.268 0.000 1.077 171 V CA 0.219 62.475 62.300 -0.072 0.000 1.124 171 V CB 0.516 32.273 31.823 -0.109 0.000 0.987 171 V HN 0.272 nan 8.190 nan 0.000 0.487 172 Y N 5.256 125.419 120.300 -0.228 0.000 2.341 172 Y HA 0.556 5.103 4.550 -0.005 0.000 0.338 172 Y C -0.175 175.503 175.900 -0.370 0.000 0.965 172 Y CA -0.378 57.597 58.100 -0.210 0.000 1.108 172 Y CB 1.645 40.035 38.460 -0.117 0.000 1.180 172 Y HN 0.563 nan 8.280 nan 0.000 0.458 173 F N 2.340 122.379 119.950 0.148 0.000 2.397 173 F HA 0.421 4.945 4.527 -0.006 0.000 0.331 173 F C 0.262 176.110 175.800 0.081 0.000 1.090 173 F CA -0.585 57.503 58.000 0.146 0.000 1.065 173 F CB 1.216 40.353 39.000 0.229 0.000 1.184 173 F HN 0.425 nan 8.300 nan 0.000 0.499 174 N N 2.851 121.729 118.700 0.297 0.000 2.793 174 N HA 0.147 4.884 4.740 -0.006 0.000 0.251 174 N C -0.277 175.418 175.510 0.308 0.000 1.308 174 N CA -0.141 53.038 53.050 0.215 0.000 0.781 174 N CB 0.554 39.056 38.487 0.025 0.000 1.439 174 N HN 0.620 nan 8.380 nan 0.000 0.562 175 L N 1.031 122.589 121.223 0.558 0.000 2.549 175 L HA 0.031 4.368 4.340 -0.006 0.000 0.229 175 L C 1.435 178.371 176.870 0.110 0.000 1.158 175 L CA 0.379 55.330 54.840 0.185 0.000 0.842 175 L CB -0.183 41.790 42.059 -0.144 0.000 0.952 175 L HN 0.387 nan 8.230 nan 0.000 0.452 176 N N 0.885 119.718 118.700 0.222 0.000 2.396 176 N HA -0.066 4.671 4.740 -0.006 0.000 0.180 176 N C 1.638 177.215 175.510 0.113 0.000 1.028 176 N CA 1.137 54.277 53.050 0.151 0.000 0.893 176 N CB 0.188 38.776 38.487 0.168 0.000 0.967 176 N HN 0.429 nan 8.380 nan 0.000 0.440 177 G N 0.834 109.711 108.800 0.128 0.000 2.155 177 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.257 177 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.257 177 G C -0.342 174.658 174.900 0.168 0.000 0.983 177 G CA 0.495 45.688 45.100 0.154 0.000 0.676 177 G HN 0.449 nan 8.290 nan 0.000 0.528 178 D N -0.823 119.644 120.400 0.112 0.000 2.736 178 D HA 0.634 5.270 4.640 -0.006 0.000 0.243 178 D C 1.082 177.403 176.300 0.035 0.000 1.304 178 D CA 0.278 54.334 54.000 0.093 0.000 0.934 178 D CB 1.088 41.942 40.800 0.090 0.000 1.382 178 D HN 0.353 nan 8.370 nan 0.000 0.571 179 A N 2.478 125.297 122.820 -0.003 0.000 2.070 179 A HA -0.121 4.196 4.320 -0.006 0.000 0.220 179 A C 1.781 179.352 177.584 -0.022 0.000 1.159 179 A CA 1.743 53.728 52.037 -0.087 0.000 0.656 179 A CB -0.260 18.653 19.000 -0.145 0.000 0.800 179 A HN 0.532 nan 8.150 nan 0.000 0.453 180 S N -0.633 115.084 115.700 0.027 0.000 2.603 180 S HA 0.096 4.562 4.470 -0.006 0.000 0.220 180 S C 0.231 174.852 174.600 0.035 0.000 0.967 180 S CA -0.099 58.122 58.200 0.036 0.000 0.920 180 S CB -0.134 63.095 63.200 0.048 0.000 0.773 180 S HN 0.577 nan 8.310 nan 0.000 0.529 181 E N 2.046 122.266 120.200 0.034 0.000 2.145 181 E HA 0.354 4.701 4.350 -0.006 0.000 0.270 181 E C -0.732 175.885 176.600 0.028 0.000 0.906 181 E CA -0.434 55.995 56.400 0.048 0.000 0.761 181 E CB 1.783 31.528 29.700 0.075 0.000 1.116 181 E HN 0.311 nan 8.360 nan 0.000 0.408 182 S N 1.541 117.257 115.700 0.027 0.000 2.568 182 S HA -0.015 4.451 4.470 -0.006 0.000 0.282 182 S C 1.102 175.702 174.600 -0.001 0.000 1.338 182 S CA -0.506 57.696 58.200 0.003 0.000 1.045 182 S CB 0.831 64.046 63.200 0.026 0.000 0.873 182 S HN 0.451 nan 8.310 nan 0.000 0.516 183 V N 2.228 122.100 119.914 -0.071 0.000 3.620 183 V HA 0.177 4.294 4.120 -0.006 0.000 0.286 183 V C 1.639 177.710 176.094 -0.038 0.000 1.288 183 V CA 1.047 63.174 62.300 -0.289 0.000 1.178 183 V CB -1.404 30.069 31.823 -0.584 0.000 0.986 183 V HN 0.980 nan 8.190 nan 0.000 0.431 184 E N 2.584 122.887 120.200 0.172 0.000 2.401 184 E HA -0.243 4.104 4.350 -0.006 0.000 0.199 184 E C 1.511 177.978 176.600 -0.222 0.000 1.023 184 E CA 1.372 57.865 56.400 0.156 0.000 0.859 184 E CB -0.525 29.361 29.700 0.310 0.000 0.780 184 E HN 0.774 nan 8.360 nan 0.000 0.523 185 N N 0.527 119.097 118.700 -0.216 0.000 2.398 185 N HA -0.055 4.682 4.740 -0.006 0.000 0.188 185 N C -0.476 175.080 175.510 0.077 0.000 1.122 185 N CA 0.107 52.924 53.050 -0.388 0.000 0.866 185 N CB -0.209 38.197 38.487 -0.136 0.000 0.970 185 N HN 0.151 nan 8.380 nan 0.000 0.462 186 H N -0.147 118.880 119.070 -0.071 0.000 2.482 186 H HA 0.639 5.192 4.556 -0.005 0.000 0.344 186 H C 0.532 175.849 175.328 -0.019 0.000 1.151 186 H CA -0.511 55.522 56.048 -0.026 0.000 1.300 186 H CB 1.215 30.937 29.762 -0.066 0.000 1.494 186 H HN 0.213 nan 8.280 nan 0.000 0.542 187 G N 1.133 109.972 108.800 0.065 0.000 2.348 187 G HA2 0.464 4.421 3.960 -0.006 0.000 0.312 187 G HA3 0.464 4.421 3.960 -0.006 0.000 0.312 187 G C -1.206 173.655 174.900 -0.064 0.000 1.126 187 G CA -0.384 44.754 45.100 0.062 0.000 0.865 187 G HN 0.471 nan 8.290 nan 0.000 0.474 188 L N 1.750 122.935 121.223 -0.064 0.000 2.386 188 L HA 0.818 5.155 4.340 -0.006 0.000 0.271 188 L C -0.115 176.718 176.870 -0.062 0.000 0.993 188 L CA -1.015 53.713 54.840 -0.187 0.000 0.819 188 L CB 2.001 43.717 42.059 -0.571 0.000 1.294 188 L HN 0.733 nan 8.230 nan 0.000 0.414 189 R N 4.473 124.908 120.500 -0.109 0.000 2.534 189 R HA 0.840 5.177 4.340 -0.006 0.000 0.301 189 R C -2.064 174.168 176.300 -0.112 0.000 0.961 189 R CA -0.835 55.235 56.100 -0.051 0.000 0.871 189 R CB 1.746 32.011 30.300 -0.060 0.000 1.170 189 R HN 0.617 nan 8.270 nan 0.000 0.446 190 L N 2.794 123.988 121.223 -0.048 0.000 2.516 190 L HA 0.576 4.913 4.340 -0.006 0.000 0.267 190 L C -0.924 175.930 176.870 -0.027 0.000 0.957 190 L CA -0.258 54.531 54.840 -0.086 0.000 0.860 190 L CB 2.321 44.297 42.059 -0.138 0.000 1.265 190 L HN 0.927 nan 8.230 nan 0.000 0.403 191 A N 4.500 127.294 122.820 -0.043 0.000 3.051 191 A HA 0.730 5.047 4.320 -0.006 0.000 0.257 191 A C 0.263 177.866 177.584 0.031 0.000 1.785 191 A CA 0.484 52.514 52.037 -0.012 0.000 1.420 191 A CB -1.061 17.918 19.000 -0.035 0.000 1.063 191 A HN 1.089 nan 8.150 nan 0.000 0.630 192 A N -0.392 122.470 122.820 0.069 0.000 2.408 192 A HA 0.631 4.947 4.320 -0.006 0.000 0.295 192 A C 0.572 178.241 177.584 0.142 0.000 1.040 192 A CA -0.238 51.880 52.037 0.136 0.000 0.707 192 A CB 1.035 20.181 19.000 0.244 0.000 1.235 192 A HN 0.317 nan 8.150 nan 0.000 0.418 193 S N 0.746 116.515 115.700 0.115 0.000 2.511 193 S HA 0.209 4.676 4.470 -0.006 0.000 0.214 193 S C 0.723 175.383 174.600 0.101 0.000 0.997 193 S CA 0.359 58.609 58.200 0.084 0.000 0.908 193 S CB 0.083 63.315 63.200 0.054 0.000 0.803 193 S HN 0.710 nan 8.310 nan 0.000 0.504 194 R N 0.104 120.694 120.500 0.149 0.000 2.808 194 R HA 0.633 4.970 4.340 -0.006 0.000 0.272 194 R C -1.210 175.227 176.300 0.228 0.000 0.995 194 R CA -0.764 55.434 56.100 0.164 0.000 0.917 194 R CB 1.904 32.273 30.300 0.115 0.000 1.217 194 R HN 0.306 nan 8.270 nan 0.000 0.471 195 F N -1.382 118.500 119.950 -0.114 0.000 2.650 195 F HA 0.744 5.268 4.527 -0.005 0.000 0.320 195 F C -1.363 174.323 175.800 -0.190 0.000 1.091 195 F CA -1.368 56.453 58.000 -0.299 0.000 0.962 195 F CB 1.475 40.038 39.000 -0.728 0.000 1.363 195 F HN 0.117 nan 8.300 nan 0.000 0.482 196 V N 3.211 122.754 119.914 -0.619 0.000 2.311 196 V HA 0.380 4.496 4.120 -0.006 0.000 0.275 196 V C -2.268 173.379 176.094 -0.746 0.000 1.022 196 V CA -1.787 60.192 62.300 -0.536 0.000 0.830 196 V CB 0.663 32.335 31.823 -0.252 0.000 1.012 196 V HN 0.529 nan 8.190 nan 0.000 0.452 197 P HA 0.363 nan 4.420 nan 0.000 0.276 197 P C -0.683 176.495 177.300 -0.203 0.000 1.244 197 P CA -0.313 62.502 63.100 -0.474 0.000 0.801 197 P CB 0.988 32.512 31.700 -0.293 0.000 1.006 198 L N 1.717 122.883 121.223 -0.094 0.000 2.334 198 L HA 0.359 4.695 4.340 -0.006 0.000 0.275 198 L C 2.026 178.868 176.870 -0.046 0.000 1.036 198 L CA -0.671 54.114 54.840 -0.091 0.000 0.807 198 L CB 1.121 43.111 42.059 -0.115 0.000 1.231 198 L HN 0.445 nan 8.230 nan 0.000 0.438 199 K N 0.910 121.281 120.400 -0.049 0.000 2.026 199 K HA -0.146 4.170 4.320 -0.006 0.000 0.208 199 K C -0.083 176.510 176.600 -0.011 0.000 1.048 199 K CA 2.060 58.330 56.287 -0.029 0.000 0.929 199 K CB 0.275 32.756 32.500 -0.031 0.000 0.713 199 K HN 0.924 nan 8.250 nan 0.000 0.439 200 D N -3.301 117.091 120.400 -0.014 0.000 3.435 200 D HA -0.150 4.486 4.640 -0.006 0.000 0.352 200 D C 0.193 176.490 176.300 -0.005 0.000 1.460 200 D CA -0.477 53.523 54.000 0.000 0.000 0.935 200 D CB -0.157 40.643 40.800 0.001 0.000 1.468 200 D HN 0.069 nan 8.370 nan 0.000 0.573 201 Q N -0.160 119.642 119.800 0.004 0.000 2.364 201 Q HA -0.128 4.209 4.340 -0.006 0.000 0.209 201 Q C 1.035 177.027 176.000 -0.013 0.000 0.977 201 Q CA 2.104 57.909 55.803 0.004 0.000 0.885 201 Q CB -0.661 28.087 28.738 0.016 0.000 0.941 201 Q HN 0.610 nan 8.270 nan 0.000 0.464 202 T N -2.474 112.067 114.554 -0.022 0.000 3.085 202 T HA 0.022 4.369 4.350 -0.006 0.000 0.263 202 T C 0.213 174.878 174.700 -0.058 0.000 1.127 202 T CA 0.705 62.785 62.100 -0.034 0.000 1.103 202 T CB -0.145 68.705 68.868 -0.029 0.000 0.921 202 T HN 0.615 nan 8.240 nan 0.000 0.510 203 E N 0.422 120.583 120.200 -0.065 0.000 3.286 203 E HA -0.180 4.167 4.350 -0.006 0.000 0.292 203 E C 0.196 176.730 176.600 -0.110 0.000 0.928 203 E CA 0.563 56.902 56.400 -0.101 0.000 0.982 203 E CB -2.329 27.292 29.700 -0.132 0.000 1.500 203 E HN 0.910 nan 8.360 nan 0.000 0.441 204 I N -2.009 118.511 120.570 -0.083 0.000 2.886 204 I HA 0.322 4.489 4.170 -0.006 0.000 0.299 204 I C 1.194 177.260 176.117 -0.085 0.000 1.044 204 I CA -1.202 60.050 61.300 -0.080 0.000 1.310 204 I CB 0.563 38.528 38.000 -0.059 0.000 1.441 204 I HN -0.112 nan 8.210 nan 0.000 0.578 205 V N 1.926 121.789 119.914 -0.086 0.000 2.740 205 V HA 0.199 4.315 4.120 -0.006 0.000 0.303 205 V C 1.442 177.490 176.094 -0.076 0.000 1.054 205 V CA -0.209 62.035 62.300 -0.094 0.000 1.106 205 V CB 0.799 32.567 31.823 -0.091 0.000 0.957 205 V HN 0.986 nan 8.190 nan 0.000 0.486 206 R N 2.807 123.256 120.500 -0.085 0.000 2.092 206 R HA 0.142 4.479 4.340 -0.006 0.000 0.231 206 R C 1.644 177.914 176.300 -0.050 0.000 1.119 206 R CA 1.759 57.822 56.100 -0.062 0.000 0.970 206 R CB -0.292 29.971 30.300 -0.063 0.000 0.864 206 R HN 1.379 nan 8.270 nan 0.000 0.440 207 G N -0.047 108.719 108.800 -0.057 0.000 2.367 207 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.181 207 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.181 207 G C -0.723 174.153 174.900 -0.040 0.000 1.000 207 G CA 0.069 45.144 45.100 -0.042 0.000 0.693 207 G HN 0.533 nan 8.290 nan 0.000 0.480 208 D N 0.080 120.450 120.400 -0.050 0.000 2.450 208 D HA 0.686 5.323 4.640 -0.006 0.000 0.238 208 D C -0.342 175.922 176.300 -0.061 0.000 1.020 208 D CA -0.957 53.019 54.000 -0.041 0.000 1.010 208 D CB 1.772 42.557 40.800 -0.025 0.000 1.342 208 D HN 0.216 nan 8.370 nan 0.000 0.530 209 I N 0.332 120.882 120.570 -0.033 0.000 2.406 209 I HA 0.313 4.480 4.170 -0.006 0.000 0.290 209 I C -0.583 175.548 176.117 0.024 0.000 0.999 209 I CA -1.031 60.254 61.300 -0.024 0.000 1.124 209 I CB 2.082 40.079 38.000 -0.006 0.000 1.289 209 I HN 0.082 nan 8.210 nan 0.000 0.441 210 V N 4.799 124.760 119.914 0.079 0.000 2.555 210 V HA 0.258 4.374 4.120 -0.006 0.000 0.302 210 V C -0.148 176.057 176.094 0.185 0.000 1.038 210 V CA -0.752 61.639 62.300 0.153 0.000 0.887 210 V CB 2.055 34.035 31.823 0.263 0.000 0.991 210 V HN 0.684 nan 8.190 nan 0.000 0.434 211 D N 4.116 124.576 120.400 0.101 0.000 2.343 211 D HA 0.186 4.823 4.640 -0.006 0.000 0.255 211 D C 0.749 177.059 176.300 0.017 0.000 1.187 211 D CA -0.173 53.864 54.000 0.061 0.000 0.875 211 D CB 1.273 42.093 40.800 0.034 0.000 1.136 211 D HN 0.658 nan 8.370 nan 0.000 0.469 212 I N 0.351 120.907 120.570 -0.024 0.000 3.976 212 I HA 0.201 4.367 4.170 -0.006 0.000 0.337 212 I C 0.393 176.454 176.117 -0.094 0.000 1.359 212 I CA -0.720 60.507 61.300 -0.122 0.000 1.098 212 I CB 0.111 37.962 38.000 -0.248 0.000 1.027 212 I HN -0.073 nan 8.210 nan 0.000 0.394 213 K N 3.345 123.715 120.400 -0.050 0.000 2.511 213 K HA -0.001 4.315 4.320 -0.006 0.000 0.280 213 K C 0.074 176.630 176.600 -0.074 0.000 1.008 213 K CA 0.298 56.553 56.287 -0.053 0.000 1.050 213 K CB 0.039 32.521 32.500 -0.029 0.000 0.889 213 K HN 0.378 nan 8.250 nan 0.000 0.484 214 N N 0.155 118.798 118.700 -0.094 0.000 2.776 214 N HA -0.158 4.579 4.740 -0.006 0.000 0.250 214 N C -0.071 175.370 175.510 -0.114 0.000 1.112 214 N CA 1.650 54.641 53.050 -0.099 0.000 0.733 214 N CB -1.605 36.841 38.487 -0.068 0.000 1.097 214 N HN 0.861 nan 8.380 nan 0.000 0.558 215 T N -4.157 110.309 114.554 -0.147 0.000 2.841 215 T HA 0.404 4.751 4.350 -0.006 0.000 0.276 215 T C 0.744 175.319 174.700 -0.209 0.000 1.003 215 T CA -0.680 61.328 62.100 -0.153 0.000 0.995 215 T CB 1.638 70.406 68.868 -0.166 0.000 1.260 215 T HN -0.175 nan 8.240 nan 0.000 0.581 216 D N 0.027 120.313 120.400 -0.191 0.000 2.378 216 D HA 0.034 4.671 4.640 -0.006 0.000 0.222 216 D C 1.487 177.591 176.300 -0.327 0.000 0.980 216 D CA 0.594 54.451 54.000 -0.238 0.000 0.907 216 D CB 0.016 40.731 40.800 -0.141 0.000 0.899 216 D HN 0.414 nan 8.370 nan 0.000 0.527 217 L N 0.267 121.327 121.223 -0.272 0.000 2.607 217 L HA 0.093 4.430 4.340 -0.006 0.000 0.228 217 L C 0.657 177.411 176.870 -0.194 0.000 1.123 217 L CA -0.160 54.575 54.840 -0.174 0.000 0.890 217 L CB 0.244 42.195 42.059 -0.179 0.000 1.103 217 L HN -0.238 nan 8.230 nan 0.000 0.468 218 D N 0.127 120.313 120.400 -0.358 0.000 2.336 218 D HA 0.074 4.710 4.640 -0.006 0.000 0.249 218 D C -0.034 175.981 176.300 -0.476 0.000 1.213 218 D CA 0.019 53.855 54.000 -0.272 0.000 0.870 218 D CB 0.602 41.278 40.800 -0.208 0.000 1.076 218 D HN 0.009 nan 8.370 nan 0.000 0.483 219 F N 2.460 122.343 119.950 -0.112 0.000 2.735 219 F HA 0.293 4.816 4.527 -0.006 0.000 0.304 219 F C 2.004 177.744 175.800 -0.101 0.000 1.119 219 F CA -0.535 57.390 58.000 -0.125 0.000 1.280 219 F CB 0.393 39.288 39.000 -0.175 0.000 0.994 219 F HN 0.221 nan 8.300 nan 0.000 0.520 220 R N 0.162 120.681 120.500 0.031 0.000 2.103 220 R HA -0.123 4.213 4.340 -0.006 0.000 0.242 220 R C 0.660 176.961 176.300 0.003 0.000 1.142 220 R CA 1.175 57.282 56.100 0.012 0.000 0.960 220 R CB -0.093 30.203 30.300 -0.007 0.000 0.858 220 R HN 0.333 nan 8.270 nan 0.000 0.439 221 Q N 0.835 120.630 119.800 -0.009 0.000 2.271 221 Q HA 0.100 4.437 4.340 -0.006 0.000 0.258 221 Q C -0.838 175.174 176.000 0.020 0.000 0.936 221 Q CA -0.319 55.479 55.803 -0.008 0.000 0.909 221 Q CB 1.897 30.619 28.738 -0.026 0.000 1.253 221 Q HN 0.140 nan 8.270 nan 0.000 0.440 222 E N 3.367 123.589 120.200 0.036 0.000 2.529 222 E HA -0.089 4.258 4.350 -0.006 0.000 0.259 222 E C -0.876 175.773 176.600 0.082 0.000 0.966 222 E CA 0.738 57.184 56.400 0.076 0.000 0.937 222 E CB 0.458 30.192 29.700 0.056 0.000 0.923 222 E HN 0.428 nan 8.360 nan 0.000 0.468 223 K N 3.075 123.573 120.400 0.164 0.000 2.536 223 K HA 0.306 4.622 4.320 -0.006 0.000 0.269 223 K C -0.767 175.934 176.600 0.168 0.000 0.965 223 K CA -1.121 55.222 56.287 0.093 0.000 0.860 223 K CB 1.137 33.601 32.500 -0.060 0.000 1.423 223 K HN 0.225 nan 8.250 nan 0.000 0.438 224 Q N 1.404 121.238 119.800 0.057 0.000 2.392 224 Q HA 0.100 4.437 4.340 -0.006 0.000 0.262 224 Q C 1.017 177.048 176.000 0.052 0.000 1.003 224 Q CA 0.146 55.979 55.803 0.051 0.000 0.888 224 Q CB 0.950 29.729 28.738 0.068 0.000 1.260 224 Q HN 0.695 nan 8.270 nan 0.000 0.435 225 L N 1.228 122.386 121.223 -0.108 0.000 2.275 225 L HA -0.207 4.130 4.340 -0.006 0.000 0.215 225 L C 2.198 178.748 176.870 -0.534 0.000 1.119 225 L CA 1.108 55.705 54.840 -0.405 0.000 0.790 225 L CB -0.308 41.364 42.059 -0.645 0.000 0.919 225 L HN 0.669 nan 8.230 nan 0.000 0.443 226 S N -0.550 115.059 115.700 -0.151 0.000 2.400 226 S HA -0.235 4.232 4.470 -0.006 0.000 0.232 226 S C 1.529 176.137 174.600 0.014 0.000 1.025 226 S CA 1.708 59.938 58.200 0.050 0.000 0.993 226 S CB -0.789 62.553 63.200 0.235 0.000 0.808 226 S HN 0.513 nan 8.310 nan 0.000 0.478 227 N N 2.523 121.207 118.700 -0.027 0.000 2.149 227 N HA -0.012 4.725 4.740 -0.006 0.000 0.188 227 N C 1.927 177.404 175.510 -0.055 0.000 1.019 227 N CA 1.433 54.456 53.050 -0.045 0.000 0.857 227 N CB -0.474 37.948 38.487 -0.108 0.000 0.997 227 N HN 0.608 nan 8.380 nan 0.000 0.426 228 A N 0.282 123.048 122.820 -0.089 0.000 1.874 228 A HA 0.030 4.347 4.320 -0.006 0.000 0.214 228 A C 1.859 179.467 177.584 0.041 0.000 1.189 228 A CA 0.731 52.732 52.037 -0.060 0.000 0.615 228 A CB -0.817 18.160 19.000 -0.038 0.000 0.830 228 A HN 0.284 nan 8.150 nan 0.000 0.443 229 F N 0.352 120.286 119.950 -0.027 0.000 2.216 229 F HA -0.172 4.351 4.527 -0.006 0.000 0.300 229 F C 1.806 177.640 175.800 0.057 0.000 1.085 229 F CA 0.662 58.630 58.000 -0.053 0.000 1.326 229 F CB -0.094 38.832 39.000 -0.124 0.000 1.027 229 F HN 0.231 nan 8.300 nan 0.000 0.497 230 N N -0.039 118.809 118.700 0.246 0.000 2.412 230 N HA -0.041 4.695 4.740 -0.006 0.000 0.184 230 N C 0.566 176.146 175.510 0.117 0.000 1.101 230 N CA 0.166 53.319 53.050 0.170 0.000 0.881 230 N CB -0.030 38.534 38.487 0.127 0.000 0.969 230 N HN -0.061 nan 8.380 nan 0.000 0.459 231 S N 1.453 117.215 115.700 0.103 0.000 2.572 231 S HA 0.043 4.509 4.470 -0.006 0.000 0.279 231 S C 0.963 175.612 174.600 0.082 0.000 1.341 231 S CA -0.488 57.751 58.200 0.066 0.000 1.043 231 S CB 0.365 63.585 63.200 0.034 0.000 0.887 231 S HN 0.418 nan 8.310 nan 0.000 0.516 232 N N 3.867 122.602 118.700 0.058 0.000 2.238 232 N HA 0.125 4.861 4.740 -0.006 0.000 0.222 232 N C -0.193 175.351 175.510 0.057 0.000 1.133 232 N CA -0.123 52.965 53.050 0.063 0.000 0.854 232 N CB -0.390 38.129 38.487 0.054 0.000 1.041 232 N HN 0.527 nan 8.380 nan 0.000 0.510 233 M N 0.845 120.474 119.600 0.049 0.000 2.251 233 M HA -0.018 4.459 4.480 -0.006 0.000 0.343 233 M C 1.708 178.054 176.300 0.077 0.000 1.245 233 M CA 0.147 55.474 55.300 0.044 0.000 1.061 233 M CB 0.921 33.531 32.600 0.017 0.000 1.723 233 M HN 0.227 nan 8.290 nan 0.000 0.449 234 E N 2.503 122.749 120.200 0.077 0.000 2.086 234 E HA -0.290 4.056 4.350 -0.006 0.000 0.200 234 E C 1.304 177.981 176.600 0.130 0.000 1.012 234 E CA 1.868 58.323 56.400 0.092 0.000 0.812 234 E CB 0.125 29.873 29.700 0.080 0.000 0.743 234 E HN 0.702 nan 8.360 nan 0.000 0.453 235 Q N -0.042 119.852 119.800 0.157 0.000 2.170 235 Q HA -0.091 4.245 4.340 -0.006 0.000 0.203 235 Q C 2.387 178.544 176.000 0.261 0.000 0.976 235 Q CA 1.087 57.030 55.803 0.232 0.000 0.858 235 Q CB -0.062 28.856 28.738 0.300 0.000 0.907 235 Q HN 0.279 nan 8.270 nan 0.000 0.433 236 V N 0.951 120.981 119.914 0.193 0.000 2.407 236 V HA -0.198 3.918 4.120 -0.006 0.000 0.245 236 V C 2.329 178.550 176.094 0.213 0.000 1.041 236 V CA 1.341 63.772 62.300 0.218 0.000 1.040 236 V CB -0.402 31.521 31.823 0.167 0.000 0.671 236 V HN 0.333 nan 8.190 nan 0.000 0.455 237 Q N -0.600 119.299 119.800 0.165 0.000 2.124 237 Q HA -0.227 4.110 4.340 -0.006 0.000 0.202 237 Q C 2.296 178.383 176.000 0.145 0.000 0.977 237 Q CA 1.640 57.529 55.803 0.144 0.000 0.850 237 Q CB -0.313 28.489 28.738 0.108 0.000 0.901 237 Q HN 0.525 nan 8.270 nan 0.000 0.429 238 L N 0.583 121.898 121.223 0.153 0.000 2.042 238 L HA -0.158 4.179 4.340 -0.006 0.000 0.210 238 L C 2.049 179.004 176.870 0.142 0.000 1.076 238 L CA 1.688 56.609 54.840 0.136 0.000 0.749 238 L CB -0.245 41.897 42.059 0.138 0.000 0.893 238 L HN 0.184 nan 8.230 nan 0.000 0.432 239 V N -5.204 114.826 119.914 0.194 0.000 3.578 239 V HA 0.300 4.417 4.120 -0.006 0.000 0.290 239 V C 1.097 177.332 176.094 0.236 0.000 1.376 239 V CA 0.150 62.567 62.300 0.195 0.000 1.083 239 V CB -0.552 31.389 31.823 0.196 0.000 0.911 239 V HN 0.479 nan 8.190 nan 0.000 0.433 240 K N 0.725 121.273 120.400 0.246 0.000 3.125 240 K HA -0.028 4.289 4.320 -0.006 0.000 0.268 240 K C 0.432 177.282 176.600 0.418 0.000 1.078 240 K CA 0.943 57.416 56.287 0.310 0.000 0.775 240 K CB -1.550 31.121 32.500 0.285 0.000 1.253 240 K HN 1.408 nan 8.250 nan 0.000 0.486 241 G N -1.289 107.728 108.800 0.362 0.000 2.384 241 G HA2 0.193 4.149 3.960 -0.006 0.000 0.150 241 G HA3 0.193 4.149 3.960 -0.006 0.000 0.150 241 G C -1.343 173.763 174.900 0.344 0.000 1.269 241 G CA -0.541 44.760 45.100 0.334 0.000 1.094 241 G HN 0.125 nan 8.290 nan 0.000 0.467 242 I N 0.776 121.544 120.570 0.330 0.000 2.569 242 I HA 0.644 4.811 4.170 -0.006 0.000 0.296 242 I C -1.092 175.302 176.117 0.462 0.000 1.028 242 I CA -0.463 61.108 61.300 0.453 0.000 1.082 242 I CB 2.267 40.485 38.000 0.364 0.000 1.264 242 I HN 0.449 nan 8.210 nan 0.000 0.429 243 D N 3.493 124.201 120.400 0.512 0.000 3.602 243 D HA 0.248 4.885 4.640 -0.006 0.000 0.275 243 D C -1.110 175.102 176.300 -0.147 0.000 1.348 243 D CA -0.320 53.818 54.000 0.229 0.000 0.768 243 D CB 0.171 41.029 40.800 0.097 0.000 1.373 243 D HN 0.543 nan 8.370 nan 0.000 0.683 244 H N -0.859 118.342 119.070 0.220 0.000 2.980 244 H HA 0.583 5.136 4.556 -0.005 0.000 0.367 244 H C -2.474 172.895 175.328 0.069 0.000 1.206 244 H CA -1.558 54.524 56.048 0.058 0.000 1.126 244 H CB 2.015 31.765 29.762 -0.020 0.000 1.838 244 H HN -0.084 nan 8.280 nan 0.000 0.552 245 P HA 0.195 nan 4.420 nan 0.000 0.285 245 P C -1.064 176.190 177.300 -0.077 0.000 1.259 245 P CA -0.245 62.896 63.100 0.068 0.000 0.794 245 P CB 0.563 32.260 31.700 -0.005 0.000 0.940 246 F N 1.903 121.957 119.950 0.173 0.000 2.458 246 F HA 0.385 4.908 4.527 -0.005 0.000 0.336 246 F C 0.392 176.264 175.800 0.120 0.000 1.114 246 F CA -0.697 57.414 58.000 0.185 0.000 0.987 246 F CB 1.111 40.212 39.000 0.169 0.000 1.130 246 F HN -0.021 nan 8.300 nan 0.000 0.458 247 L N 5.034 126.389 121.223 0.220 0.000 2.260 247 L HA 0.348 4.685 4.340 -0.006 0.000 0.289 247 L C -0.238 176.716 176.870 0.141 0.000 1.057 247 L CA -0.561 54.364 54.840 0.142 0.000 0.811 247 L CB 0.562 42.675 42.059 0.089 0.000 1.184 247 L HN 0.466 nan 8.230 nan 0.000 0.429 248 L N 3.469 124.758 121.223 0.110 0.000 2.490 248 L HA -0.011 4.325 4.340 -0.006 0.000 0.274 248 L C 1.065 177.971 176.870 0.059 0.000 1.201 248 L CA -0.195 54.691 54.840 0.078 0.000 0.869 248 L CB 0.489 42.577 42.059 0.048 0.000 1.123 248 L HN 0.629 nan 8.230 nan 0.000 0.484 249 D N 1.251 121.681 120.400 0.050 0.000 2.144 249 D HA -0.075 4.562 4.640 -0.006 0.000 0.200 249 D C 0.521 176.837 176.300 0.026 0.000 0.978 249 D CA 1.447 55.470 54.000 0.038 0.000 0.833 249 D CB 0.233 41.052 40.800 0.032 0.000 0.961 249 D HN 0.526 nan 8.370 nan 0.000 0.470 250 Q N -0.077 119.734 119.800 0.019 0.000 2.321 250 Q HA 0.467 4.804 4.340 -0.006 0.000 0.270 250 Q C -0.861 175.147 176.000 0.014 0.000 1.032 250 Q CA -0.379 55.432 55.803 0.015 0.000 0.784 250 Q CB 2.612 31.355 28.738 0.009 0.000 1.264 250 Q HN 0.008 nan 8.270 nan 0.000 0.448 251 L N 1.455 122.687 121.223 0.016 0.000 2.360 251 L HA 0.922 5.258 4.340 -0.006 0.000 0.271 251 L C 0.372 177.252 176.870 0.017 0.000 1.057 251 L CA -0.694 54.156 54.840 0.016 0.000 0.803 251 L CB 1.410 43.479 42.059 0.016 0.000 1.207 251 L HN 0.827 nan 8.230 nan 0.000 0.445 252 G N 1.110 109.923 108.800 0.021 0.000 2.351 252 G HA2 0.003 3.960 3.960 -0.006 0.000 0.472 252 G HA3 0.003 3.960 3.960 -0.006 0.000 0.472 252 G C -0.552 174.376 174.900 0.046 0.000 1.570 252 G CA -0.803 44.312 45.100 0.025 0.000 0.921 252 G HN 0.474 nan 8.290 nan 0.000 0.674 253 L N 1.018 122.266 121.223 0.041 0.000 2.456 253 L HA 0.116 4.453 4.340 -0.006 0.000 0.224 253 L C 2.475 179.408 176.870 0.106 0.000 1.148 253 L CA 2.504 57.383 54.840 0.065 0.000 0.825 253 L CB -0.162 41.908 42.059 0.019 0.000 0.937 253 L HN 0.752 nan 8.230 nan 0.000 0.450 254 D N -1.337 119.110 120.400 0.077 0.000 2.277 254 D HA -0.140 4.497 4.640 -0.006 0.000 0.208 254 D C 0.827 177.235 176.300 0.179 0.000 0.962 254 D CA 0.331 54.373 54.000 0.071 0.000 0.865 254 D CB -0.022 40.794 40.800 0.026 0.000 0.939 254 D HN 0.209 nan 8.370 nan 0.000 0.510 255 K N 1.345 121.858 120.400 0.189 0.000 2.172 255 K HA 0.096 4.413 4.320 -0.006 0.000 0.276 255 K C -0.401 176.255 176.600 0.093 0.000 1.013 255 K CA -0.402 55.971 56.287 0.142 0.000 0.913 255 K CB 1.594 34.120 32.500 0.043 0.000 1.055 255 K HN 0.012 nan 8.250 nan 0.000 0.461 256 E N 3.739 123.904 120.200 -0.058 0.000 2.104 256 E HA -0.038 4.309 4.350 -0.006 0.000 0.278 256 E C 0.427 176.791 176.600 -0.393 0.000 1.127 256 E CA -0.071 55.989 56.400 -0.567 0.000 0.897 256 E CB 0.635 30.104 29.700 -0.385 0.000 1.043 256 E HN 0.407 nan 8.360 nan 0.000 0.410 257 Q N 2.219 121.758 119.800 -0.435 0.000 2.269 257 Q HA 0.121 4.458 4.340 -0.006 0.000 0.201 257 Q C 0.090 175.928 176.000 -0.270 0.000 0.946 257 Q CA 0.658 56.306 55.803 -0.259 0.000 0.877 257 Q CB 0.718 29.344 28.738 -0.188 0.000 0.963 257 Q HN 0.496 nan 8.270 nan 0.000 0.472 258 A N 0.526 123.107 122.820 -0.399 0.000 2.572 258 A HA 0.725 5.041 4.320 -0.006 0.000 0.295 258 A C -1.212 176.086 177.584 -0.476 0.000 1.072 258 A CA -0.687 51.100 52.037 -0.415 0.000 0.691 258 A CB 1.999 20.683 19.000 -0.526 0.000 1.291 258 A HN 0.080 nan 8.150 nan 0.000 0.404 259 R N 1.154 121.415 120.500 -0.399 0.000 2.522 259 R HA 0.597 4.933 4.340 -0.006 0.000 0.283 259 R C -2.462 173.655 176.300 -0.305 0.000 1.074 259 R CA -0.603 55.291 56.100 -0.344 0.000 0.925 259 R CB 1.514 31.669 30.300 -0.242 0.000 1.205 259 R HN 0.764 nan 8.270 nan 0.000 0.436 260 L N 3.203 124.242 121.223 -0.308 0.000 2.325 260 L HA 0.576 4.913 4.340 -0.006 0.000 0.281 260 L C -1.312 175.427 176.870 -0.219 0.000 1.004 260 L CA 0.128 54.855 54.840 -0.188 0.000 0.823 260 L CB 2.268 44.291 42.059 -0.061 0.000 1.236 260 L HN 0.649 nan 8.230 nan 0.000 0.415 261 T N 5.472 119.851 114.554 -0.292 0.000 2.876 261 T HA 0.702 5.049 4.350 -0.006 0.000 0.289 261 T C -1.514 172.753 174.700 -0.722 0.000 1.014 261 T CA -0.391 61.426 62.100 -0.473 0.000 0.986 261 T CB 1.706 70.254 68.868 -0.532 0.000 1.021 261 T HN 0.485 nan 8.240 nan 0.000 0.458 262 L N 3.455 124.334 121.223 -0.573 0.000 2.541 262 L HA 0.439 4.776 4.340 -0.006 0.000 0.266 262 L C -0.218 176.597 176.870 -0.091 0.000 0.966 262 L CA 0.142 54.756 54.840 -0.377 0.000 0.871 262 L CB 0.562 42.317 42.059 -0.507 0.000 1.232 262 L HN 0.715 nan 8.230 nan 0.000 0.408 263 D N 1.939 122.486 120.400 0.245 0.000 3.845 263 D HA -0.283 4.354 4.640 -0.006 0.000 0.144 263 D C 0.005 176.339 176.300 0.056 0.000 0.889 263 D CA 1.822 55.931 54.000 0.182 0.000 1.096 263 D CB -0.137 40.745 40.800 0.136 0.000 0.515 263 D HN 0.713 nan 8.370 nan 0.000 0.525 264 D N 0.900 121.327 120.400 0.045 0.000 2.339 264 D HA 0.070 4.706 4.640 -0.006 0.000 0.217 264 D C 0.086 176.371 176.300 -0.025 0.000 1.050 264 D CA 0.652 54.665 54.000 0.023 0.000 0.856 264 D CB 0.250 41.085 40.800 0.058 0.000 0.922 264 D HN 0.123 nan 8.370 nan 0.000 0.518 265 T N 0.148 114.661 114.554 -0.068 0.000 2.797 265 T HA 0.451 4.798 4.350 -0.006 0.000 0.279 265 T C -0.046 174.570 174.700 -0.140 0.000 0.991 265 T CA -0.424 61.619 62.100 -0.096 0.000 0.979 265 T CB 2.323 71.121 68.868 -0.117 0.000 0.943 265 T HN -0.275 nan 8.240 nan 0.000 0.444 266 S N 2.212 117.852 115.700 -0.099 0.000 2.548 266 S HA 0.669 5.136 4.470 -0.006 0.000 0.286 266 S C -0.991 173.558 174.600 -0.085 0.000 1.098 266 S CA -0.769 57.364 58.200 -0.112 0.000 0.930 266 S CB 0.937 64.101 63.200 -0.059 0.000 1.070 266 S HN 0.487 nan 8.310 nan 0.000 0.480 267 I N 2.457 122.938 120.570 -0.149 0.000 2.436 267 I HA 0.424 4.590 4.170 -0.006 0.000 0.289 267 I C -0.096 175.930 176.117 -0.153 0.000 1.010 267 I CA -0.428 60.794 61.300 -0.129 0.000 1.098 267 I CB 1.545 39.335 38.000 -0.351 0.000 1.266 267 I HN 0.449 nan 8.210 nan 0.000 0.434 268 S N 5.025 120.723 115.700 -0.002 0.000 2.475 268 S HA 0.665 5.131 4.470 -0.006 0.000 0.298 268 S C -0.152 174.308 174.600 -0.233 0.000 1.119 268 S CA -0.587 57.525 58.200 -0.147 0.000 1.085 268 S CB 2.269 65.500 63.200 0.051 0.000 1.028 268 S HN 0.314 nan 8.310 nan 0.000 0.489 269 V N 3.996 123.570 119.914 -0.567 0.000 2.417 269 V HA 0.560 4.676 4.120 -0.006 0.000 0.291 269 V C -1.121 174.505 176.094 -0.780 0.000 1.024 269 V CA -0.518 61.444 62.300 -0.563 0.000 0.861 269 V CB 0.589 32.092 31.823 -0.534 0.000 0.985 269 V HN 0.765 nan 8.190 nan 0.000 0.436 270 F N 2.257 122.049 119.950 -0.264 0.000 2.532 270 F HA 0.807 5.331 4.527 -0.006 0.000 0.321 270 F C 0.285 175.968 175.800 -0.194 0.000 1.089 270 F CA -0.465 57.428 58.000 -0.179 0.000 0.926 270 F CB 2.462 41.387 39.000 -0.126 0.000 1.168 270 F HN 0.472 nan 8.300 nan 0.000 0.459 271 T N 0.035 114.614 114.554 0.040 0.000 2.830 271 T HA 0.236 4.582 4.350 -0.006 0.000 0.322 271 T C -0.730 173.982 174.700 0.020 0.000 1.501 271 T CA -0.662 61.437 62.100 -0.002 0.000 1.036 271 T CB 1.244 70.087 68.868 -0.042 0.000 1.379 271 T HN 0.693 nan 8.240 nan 0.000 0.493 272 D N 1.196 121.607 120.400 0.018 0.000 2.349 272 D HA 0.132 4.769 4.640 -0.006 0.000 0.214 272 D C 0.431 176.734 176.300 0.004 0.000 1.063 272 D CA 0.027 54.035 54.000 0.012 0.000 0.847 272 D CB 0.296 41.101 40.800 0.008 0.000 0.933 272 D HN 0.281 nan 8.370 nan 0.000 0.513 273 Q N 0.834 120.638 119.800 0.007 0.000 2.317 273 Q HA 0.238 4.575 4.340 -0.006 0.000 0.229 273 Q C -1.628 174.383 176.000 0.019 0.000 0.984 273 Q CA -1.587 54.222 55.803 0.010 0.000 0.911 273 Q CB 1.033 29.778 28.738 0.012 0.000 1.217 273 Q HN 0.079 nan 8.270 nan 0.000 0.501 274 P HA 0.016 nan 4.420 nan 0.000 0.251 274 P C -0.125 177.206 177.300 0.051 0.000 1.223 274 P CA 0.508 63.628 63.100 0.034 0.000 0.796 274 P CB 0.674 32.393 31.700 0.031 0.000 1.068 275 S N -0.736 115.000 115.700 0.059 0.000 2.607 275 S HA 0.659 5.125 4.470 -0.006 0.000 0.273 275 S C -1.246 173.420 174.600 0.109 0.000 1.148 275 S CA -0.839 57.417 58.200 0.093 0.000 0.833 275 S CB 1.297 64.551 63.200 0.089 0.000 1.130 275 S HN -0.126 nan 8.310 nan 0.000 0.470 276 I N 1.962 122.636 120.570 0.174 0.000 2.447 276 I HA 0.393 4.559 4.170 -0.006 0.000 0.287 276 I C -1.041 175.238 176.117 0.270 0.000 1.023 276 I CA -1.049 60.373 61.300 0.203 0.000 1.083 276 I CB 2.137 40.269 38.000 0.219 0.000 1.245 276 I HN 0.469 nan 8.210 nan 0.000 0.434 277 V N 7.490 127.518 119.914 0.190 0.000 2.385 277 V HA 0.354 4.471 4.120 -0.006 0.000 0.269 277 V C 0.147 176.339 176.094 0.163 0.000 1.043 277 V CA -0.182 62.229 62.300 0.185 0.000 0.906 277 V CB 1.206 33.079 31.823 0.084 0.000 0.995 277 V HN 0.467 nan 8.190 nan 0.000 0.467 278 I N 6.144 126.878 120.570 0.272 0.000 2.339 278 I HA 0.447 4.614 4.170 -0.006 0.000 0.290 278 I C -0.790 175.460 176.117 0.222 0.000 0.994 278 I CA -0.294 61.084 61.300 0.129 0.000 1.191 278 I CB 1.373 39.407 38.000 0.055 0.000 1.343 278 I HN 0.548 nan 8.210 nan 0.000 0.458 279 F N 5.540 125.440 119.950 -0.084 0.000 2.518 279 F HA 0.399 4.923 4.527 -0.005 0.000 0.323 279 F C 0.451 176.237 175.800 -0.023 0.000 1.129 279 F CA -1.082 56.901 58.000 -0.029 0.000 0.920 279 F CB 1.740 40.713 39.000 -0.046 0.000 1.160 279 F HN 0.418 nan 8.300 nan 0.000 0.440 280 T N 3.184 117.428 114.554 -0.516 0.000 3.240 280 T HA 0.514 4.860 4.350 -0.006 0.000 0.248 280 T C 0.644 174.906 174.700 -0.729 0.000 0.929 280 T CA -0.023 61.801 62.100 -0.461 0.000 0.939 280 T CB -0.514 68.302 68.868 -0.086 0.000 1.114 280 T HN 1.677 nan 8.240 nan 0.000 0.558 281 A N 1.681 123.653 122.820 -1.413 0.000 2.466 281 A HA -0.177 4.139 4.320 -0.006 0.000 0.295 281 A C 0.745 177.741 177.584 -0.979 0.000 1.465 281 A CA 0.290 51.640 52.037 -1.144 0.000 0.744 281 A CB -2.306 16.516 19.000 -0.296 0.000 1.098 281 A HN 0.699 nan 8.150 nan 0.000 0.402 282 N N 0.144 118.267 118.700 -0.961 0.000 2.906 282 N HA 0.227 4.964 4.740 -0.006 0.000 0.282 282 N C 0.294 175.769 175.510 -0.057 0.000 1.293 282 N CA 0.235 53.046 53.050 -0.397 0.000 1.059 282 N CB -0.553 37.946 38.487 0.020 0.000 1.388 282 N HN 0.691 nan 8.380 nan 0.000 0.533 283 F N 0.086 120.175 119.950 0.233 0.000 2.811 283 F HA 0.116 4.640 4.527 -0.006 0.000 0.301 283 F C 2.057 177.935 175.800 0.131 0.000 1.151 283 F CA -0.106 58.016 58.000 0.203 0.000 1.412 283 F CB -0.094 38.988 39.000 0.136 0.000 1.113 283 F HN 0.238 nan 8.300 nan 0.000 0.579 284 G N 1.904 110.870 108.800 0.276 0.000 2.611 284 G HA2 -0.451 3.505 3.960 -0.006 0.000 0.301 284 G HA3 -0.451 3.505 3.960 -0.006 0.000 0.301 284 G C 0.576 175.479 174.900 0.004 0.000 1.233 284 G CA 0.632 45.641 45.100 -0.153 0.000 0.993 284 G HN 0.434 nan 8.290 nan 0.000 0.553 285 D N 0.696 121.089 120.400 -0.012 0.000 2.325 285 D HA 0.264 4.901 4.640 -0.006 0.000 0.225 285 D C 2.151 178.467 176.300 0.028 0.000 1.096 285 D CA 0.612 54.615 54.000 0.006 0.000 0.844 285 D CB 0.217 41.004 40.800 -0.022 0.000 0.925 285 D HN 0.520 nan 8.370 nan 0.000 0.513 286 L N 1.846 123.107 121.223 0.063 0.000 2.051 286 L HA -0.020 4.317 4.340 -0.006 0.000 0.214 286 L C 1.730 178.595 176.870 -0.008 0.000 1.076 286 L CA 2.254 57.112 54.840 0.030 0.000 0.758 286 L CB -1.014 41.074 42.059 0.049 0.000 0.890 286 L HN 0.390 nan 8.230 nan 0.000 0.433 287 G N -0.231 108.577 108.800 0.012 0.000 2.295 287 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.287 287 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.287 287 G C 0.436 175.320 174.900 -0.028 0.000 1.055 287 G CA 0.496 45.599 45.100 0.004 0.000 0.922 287 G HN 0.572 nan 8.290 nan 0.000 0.503 288 T N 0.615 115.135 114.554 -0.057 0.000 2.908 288 T HA 0.279 4.626 4.350 -0.006 0.000 0.301 288 T C 1.131 175.788 174.700 -0.073 0.000 1.019 288 T CA 0.089 62.120 62.100 -0.115 0.000 1.152 288 T CB 0.855 69.633 68.868 -0.150 0.000 0.966 288 T HN 0.323 nan 8.240 nan 0.000 0.540 289 L N 4.002 125.122 121.223 -0.172 0.000 2.313 289 L HA 0.295 4.632 4.340 -0.006 0.000 0.282 289 L C -0.662 176.066 176.870 -0.236 0.000 1.092 289 L CA -0.377 54.386 54.840 -0.129 0.000 0.831 289 L CB 0.206 42.179 42.059 -0.143 0.000 1.159 289 L HN 0.695 nan 8.230 nan 0.000 0.442 290 Y N 3.020 123.296 120.300 -0.040 0.000 2.402 290 Y HA 0.274 4.821 4.550 -0.006 0.000 0.332 290 Y C 0.317 176.117 175.900 -0.167 0.000 0.960 290 Y CA -0.663 57.325 58.100 -0.187 0.000 1.228 290 Y CB 0.510 38.785 38.460 -0.310 0.000 1.120 290 Y HN 0.516 nan 8.280 nan 0.000 0.491 291 H N 2.789 121.924 119.070 0.108 0.000 2.741 291 H HA -0.202 4.351 4.556 -0.005 0.000 0.305 291 H C 0.280 175.642 175.328 0.056 0.000 1.169 291 H CA 0.974 57.064 56.048 0.070 0.000 1.144 291 H CB -1.282 28.519 29.762 0.064 0.000 1.397 291 H HN 0.883 nan 8.280 nan 0.000 0.409 292 E N -2.627 117.631 120.200 0.097 0.000 3.801 292 E HA -0.177 4.169 4.350 -0.006 0.000 0.319 292 E C 0.019 176.657 176.600 0.063 0.000 0.784 292 E CA 0.909 57.342 56.400 0.056 0.000 1.183 292 E CB -0.636 29.097 29.700 0.054 0.000 1.601 292 E HN 0.472 nan 8.360 nan 0.000 0.441 293 K N 1.119 121.576 120.400 0.095 0.000 2.206 293 K HA 0.388 4.705 4.320 -0.006 0.000 0.264 293 K C 0.325 176.976 176.600 0.086 0.000 0.967 293 K CA -0.561 55.780 56.287 0.090 0.000 0.844 293 K CB 1.353 33.920 32.500 0.113 0.000 1.099 293 K HN -0.043 nan 8.250 nan 0.000 0.441 294 K N 2.154 122.588 120.400 0.058 0.000 2.379 294 K HA 0.011 4.328 4.320 -0.006 0.000 0.284 294 K C 0.314 176.959 176.600 0.074 0.000 1.044 294 K CA 0.032 56.350 56.287 0.051 0.000 0.974 294 K CB 0.659 33.175 32.500 0.028 0.000 0.962 294 K HN 0.419 nan 8.250 nan 0.000 0.474 295 Q N 2.873 122.740 119.800 0.111 0.000 2.332 295 Q HA 0.133 4.470 4.340 -0.006 0.000 0.263 295 Q C -0.371 175.667 176.000 0.063 0.000 0.979 295 Q CA -0.653 55.207 55.803 0.094 0.000 0.885 295 Q CB 0.831 29.661 28.738 0.154 0.000 1.218 295 Q HN 0.461 nan 8.270 nan 0.000 0.405 296 V N 1.082 121.016 119.914 0.034 0.000 2.997 296 V HA 0.280 4.397 4.120 -0.006 0.000 0.311 296 V C -0.104 176.006 176.094 0.027 0.000 1.066 296 V CA -0.917 61.403 62.300 0.033 0.000 1.039 296 V CB 1.113 32.943 31.823 0.012 0.000 1.081 296 V HN 0.899 nan 8.190 nan 0.000 0.467 297 H N 2.005 120.996 119.070 -0.132 0.000 3.070 297 H HA 0.168 4.720 4.556 -0.006 0.000 0.313 297 H C 0.654 175.729 175.328 -0.422 0.000 0.997 297 H CA 1.562 57.419 56.048 -0.319 0.000 1.438 297 H CB -0.729 28.770 29.762 -0.438 0.000 1.455 297 H HN 1.012 nan 8.280 nan 0.000 0.575 298 H N 0.541 119.246 119.070 -0.608 0.000 3.049 298 H HA -0.144 4.408 4.556 -0.006 0.000 0.250 298 H C 1.198 176.319 175.328 -0.346 0.000 1.219 298 H CA 0.247 55.901 56.048 -0.656 0.000 1.117 298 H CB -1.313 27.807 29.762 -1.070 0.000 1.251 298 H HN 0.803 nan 8.280 nan 0.000 0.338 299 G N 0.682 109.401 108.800 -0.135 0.000 3.424 299 G HA2 0.480 4.437 3.960 -0.006 0.000 0.263 299 G HA3 0.480 4.437 3.960 -0.006 0.000 0.263 299 G C 0.597 175.399 174.900 -0.163 0.000 1.310 299 G CA 0.534 45.564 45.100 -0.117 0.000 1.089 299 G HN 0.653 nan 8.290 nan 0.000 0.534 300 G N -0.751 107.963 108.800 -0.145 0.000 2.387 300 G HA2 0.449 4.405 3.960 -0.006 0.000 0.294 300 G HA3 0.449 4.405 3.960 -0.006 0.000 0.294 300 G C -1.917 172.982 174.900 -0.002 0.000 1.509 300 G CA -0.715 44.343 45.100 -0.070 0.000 0.806 300 G HN 0.504 nan 8.290 nan 0.000 0.546 301 I N 0.765 121.370 120.570 0.059 0.000 2.692 301 I HA 0.684 4.851 4.170 -0.006 0.000 0.293 301 I C 0.134 176.101 176.117 -0.250 0.000 1.200 301 I CA -0.607 60.602 61.300 -0.152 0.000 1.036 301 I CB 2.415 40.235 38.000 -0.301 0.000 1.258 301 I HN 0.895 nan 8.210 nan 0.000 0.421 302 T N 2.732 117.018 114.554 -0.448 0.000 2.944 302 T HA 0.609 4.955 4.350 -0.006 0.000 0.284 302 T C -0.668 173.664 174.700 -0.614 0.000 1.010 302 T CA -0.355 61.460 62.100 -0.476 0.000 1.025 302 T CB 1.344 69.875 68.868 -0.562 0.000 1.079 302 T HN 0.364 nan 8.240 nan 0.000 0.516 303 F N 0.637 120.654 119.950 0.112 0.000 2.710 303 F HA 0.546 5.069 4.527 -0.006 0.000 0.345 303 F C 0.442 176.337 175.800 0.158 0.000 1.362 303 F CA -1.089 57.008 58.000 0.161 0.000 1.175 303 F CB 0.777 39.954 39.000 0.295 0.000 1.561 303 F HN 0.897 nan 8.300 nan 0.000 0.593 304 A N 1.312 124.216 122.820 0.140 0.000 2.310 304 A HA 0.514 4.830 4.320 -0.006 0.000 0.300 304 A C -0.205 177.443 177.584 0.106 0.000 1.269 304 A CA -0.321 51.765 52.037 0.081 0.000 0.909 304 A CB -0.334 18.619 19.000 -0.078 0.000 1.144 304 A HN 0.669 nan 8.150 nan 0.000 0.540 305 C N 3.219 122.589 119.300 0.117 0.000 2.347 305 C HA 0.693 5.149 4.460 -0.006 0.000 0.353 305 C C 0.475 175.477 174.990 0.021 0.000 1.273 305 C CA -0.281 58.780 59.018 0.072 0.000 1.861 305 C CB -0.693 27.074 27.740 0.045 0.000 2.420 305 C HN 1.012 nan 8.230 nan 0.000 0.542 306 Q N 1.230 121.041 119.800 0.018 0.000 2.869 306 Q HA 0.548 4.885 4.340 -0.006 0.000 0.322 306 Q C -1.792 174.215 176.000 0.012 0.000 0.832 306 Q CA -0.873 54.924 55.803 -0.011 0.000 0.791 306 Q CB 0.752 29.465 28.738 -0.042 0.000 1.412 306 Q HN 0.270 nan 8.270 nan 0.000 0.483 307 V N 1.869 121.789 119.914 0.009 0.000 2.614 307 V HA 0.215 4.331 4.120 -0.006 0.000 0.291 307 V C 0.374 176.475 176.094 0.012 0.000 1.049 307 V CA 0.078 62.391 62.300 0.020 0.000 1.038 307 V CB 1.304 33.145 31.823 0.031 0.000 0.980 307 V HN 0.729 nan 8.190 nan 0.000 0.481 308 S N 7.088 122.798 115.700 0.017 0.000 2.558 308 S HA 0.137 4.604 4.470 -0.006 0.000 0.288 308 S C -2.045 172.550 174.600 -0.008 0.000 1.318 308 S CA -0.779 57.425 58.200 0.007 0.000 1.056 308 S CB 0.489 63.691 63.200 0.002 0.000 0.853 308 S HN 0.625 nan 8.310 nan 0.000 0.505 309 P HA 0.298 nan 4.420 nan 0.000 0.272 309 P C 0.790 178.066 177.300 -0.040 0.000 1.230 309 P CA 0.556 63.639 63.100 -0.030 0.000 0.788 309 P CB 0.234 31.906 31.700 -0.046 0.000 0.949 310 G N 0.693 109.471 108.800 -0.037 0.000 2.157 310 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.239 310 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.239 310 G C 1.031 175.916 174.900 -0.025 0.000 0.982 310 G CA 0.470 45.547 45.100 -0.039 0.000 0.650 310 G HN 0.629 nan 8.290 nan 0.000 0.527 311 S N -0.213 115.479 115.700 -0.014 0.000 2.507 311 S HA 0.034 4.501 4.470 -0.006 0.000 0.235 311 S C 1.689 176.289 174.600 -0.001 0.000 0.988 311 S CA 1.703 59.901 58.200 -0.004 0.000 0.944 311 S CB 0.001 63.204 63.200 0.006 0.000 0.762 311 S HN 0.491 nan 8.310 nan 0.000 0.526 312 E N 1.364 121.562 120.200 -0.004 0.000 2.106 312 E HA -0.058 4.289 4.350 -0.006 0.000 0.192 312 E C 2.139 178.737 176.600 -0.005 0.000 0.984 312 E CA 1.332 57.732 56.400 -0.001 0.000 0.806 312 E CB -0.224 29.475 29.700 -0.003 0.000 0.750 312 E HN 0.553 nan 8.360 nan 0.000 0.458 313 Q N -0.686 119.106 119.800 -0.013 0.000 2.373 313 Q HA 0.274 4.611 4.340 -0.006 0.000 0.210 313 Q C 0.087 176.078 176.000 -0.014 0.000 0.913 313 Q CA 0.498 56.292 55.803 -0.015 0.000 0.911 313 Q CB 0.795 29.519 28.738 -0.022 0.000 1.040 313 Q HN 0.203 nan 8.270 nan 0.000 0.521 314 I N 1.777 122.338 120.570 -0.016 0.000 2.621 314 I HA 0.205 4.372 4.170 -0.006 0.000 0.276 314 I C -1.902 174.211 176.117 -0.007 0.000 1.118 314 I CA -1.806 59.485 61.300 -0.014 0.000 1.159 314 I CB 1.606 39.592 38.000 -0.024 0.000 1.357 314 I HN -0.086 nan 8.210 nan 0.000 0.513 315 P HA -0.222 nan 4.420 nan 0.000 0.220 315 P C 1.365 178.668 177.300 0.006 0.000 1.144 315 P CA 1.243 64.346 63.100 0.005 0.000 0.800 315 P CB 0.315 32.019 31.700 0.006 0.000 0.772 316 E N 0.073 120.275 120.200 0.004 0.000 2.204 316 E HA -0.142 4.204 4.350 -0.006 0.000 0.195 316 E C 1.863 178.468 176.600 0.008 0.000 0.990 316 E CA 0.645 57.049 56.400 0.006 0.000 0.821 316 E CB -0.686 29.017 29.700 0.005 0.000 0.750 316 E HN 0.181 nan 8.360 nan 0.000 0.477 317 L N -0.358 120.868 121.223 0.004 0.000 2.191 317 L HA 0.046 4.383 4.340 -0.006 0.000 0.212 317 L C 1.313 178.192 176.870 0.014 0.000 1.103 317 L CA 0.738 55.582 54.840 0.006 0.000 0.769 317 L CB -0.399 41.658 42.059 -0.002 0.000 0.908 317 L HN 0.356 nan 8.230 nan 0.000 0.438 318 G N -1.041 107.768 108.800 0.016 0.000 2.357 318 G HA2 -0.013 3.944 3.960 -0.006 0.000 0.289 318 G HA3 -0.013 3.944 3.960 -0.006 0.000 0.289 318 G C -2.120 172.796 174.900 0.026 0.000 1.302 318 G CA -0.658 44.456 45.100 0.023 0.000 0.936 318 G HN -0.073 nan 8.290 nan 0.000 0.513 319 D N 0.029 120.450 120.400 0.036 0.000 2.620 319 D HA 0.501 5.138 4.640 -0.006 0.000 0.252 319 D C 1.098 177.434 176.300 0.060 0.000 1.207 319 D CA -0.539 53.486 54.000 0.042 0.000 0.884 319 D CB 1.148 41.971 40.800 0.040 0.000 1.262 319 D HN 0.838 nan 8.370 nan 0.000 0.552 320 I N 1.129 121.736 120.570 0.061 0.000 3.884 320 I HA 0.249 4.416 4.170 -0.006 0.000 0.330 320 I C 0.567 176.743 176.117 0.098 0.000 1.451 320 I CA -0.609 60.743 61.300 0.086 0.000 1.165 320 I CB -0.012 38.025 38.000 0.063 0.000 1.097 320 I HN 0.129 nan 8.210 nan 0.000 0.404 321 S N 1.865 117.613 115.700 0.079 0.000 2.593 321 S HA 0.497 4.964 4.470 -0.006 0.000 0.269 321 S C -0.590 174.066 174.600 0.093 0.000 1.334 321 S CA -0.524 57.719 58.200 0.071 0.000 1.015 321 S CB 1.890 65.118 63.200 0.047 0.000 0.912 321 S HN 0.414 nan 8.310 nan 0.000 0.541 322 L N 1.876 123.144 121.223 0.074 0.000 2.404 322 L HA 0.527 4.863 4.340 -0.006 0.000 0.272 322 L C -0.625 176.263 176.870 0.029 0.000 0.980 322 L CA -0.376 54.507 54.840 0.072 0.000 0.836 322 L CB 1.635 43.735 42.059 0.068 0.000 1.238 322 L HN 0.757 nan 8.230 nan 0.000 0.408 323 K N 3.528 123.946 120.400 0.030 0.000 2.237 323 K HA 0.589 4.906 4.320 -0.006 0.000 0.270 323 K C -0.013 176.588 176.600 0.002 0.000 1.015 323 K CA -0.279 56.017 56.287 0.015 0.000 0.949 323 K CB 1.161 33.673 32.500 0.019 0.000 0.976 323 K HN 0.799 nan 8.250 nan 0.000 0.472 324 A N 1.098 123.916 122.820 -0.003 0.000 2.567 324 A HA 0.297 4.613 4.320 -0.006 0.000 0.240 324 A C 1.283 178.863 177.584 -0.007 0.000 1.053 324 A CA 1.067 53.098 52.037 -0.010 0.000 0.755 324 A CB -0.735 18.262 19.000 -0.006 0.000 0.978 324 A HN 0.952 nan 8.150 nan 0.000 0.507 325 G N 1.130 109.921 108.800 -0.015 0.000 2.253 325 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.251 325 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.251 325 G C 0.279 175.178 174.900 -0.003 0.000 0.998 325 G CA 0.654 45.749 45.100 -0.009 0.000 0.621 325 G HN 1.450 nan 8.290 nan 0.000 0.524 326 E N 1.140 121.342 120.200 0.002 0.000 2.289 326 E HA 0.464 4.811 4.350 -0.006 0.000 0.278 326 E C 0.142 176.755 176.600 0.021 0.000 1.032 326 E CA -0.652 55.757 56.400 0.016 0.000 0.854 326 E CB 0.593 30.309 29.700 0.026 0.000 1.046 326 E HN 0.254 nan 8.360 nan 0.000 0.409 327 K N 4.965 125.383 120.400 0.030 0.000 2.316 327 K HA 0.035 4.351 4.320 -0.006 0.000 0.289 327 K C -1.191 175.460 176.600 0.085 0.000 1.070 327 K CA -0.445 55.868 56.287 0.044 0.000 0.928 327 K CB 0.399 32.922 32.500 0.038 0.000 1.039 327 K HN 0.561 nan 8.250 nan 0.000 0.480 328 Y N 3.569 123.851 120.300 -0.031 0.000 2.304 328 Y HA 0.133 4.680 4.550 -0.006 0.000 0.327 328 Y C -0.550 175.375 175.900 0.041 0.000 1.209 328 Y CA 0.256 58.367 58.100 0.018 0.000 1.299 328 Y CB 0.968 39.444 38.460 0.026 0.000 1.249 328 Y HN 0.578 nan 8.280 nan 0.000 0.519 329 Q N 3.377 122.850 119.800 -0.546 0.000 2.340 329 Q HA 0.770 5.107 4.340 -0.006 0.000 0.276 329 Q C -1.882 173.789 176.000 -0.549 0.000 1.048 329 Q CA -1.180 54.420 55.803 -0.338 0.000 0.832 329 Q CB 2.422 31.126 28.738 -0.057 0.000 1.373 329 Q HN 0.849 nan 8.270 nan 0.000 0.409 330 A N 1.133 123.830 122.820 -0.204 0.000 2.574 330 A HA 0.841 5.158 4.320 -0.006 0.000 0.297 330 A C -1.244 176.473 177.584 0.221 0.000 1.062 330 A CA -0.471 51.552 52.037 -0.023 0.000 0.686 330 A CB 2.198 21.211 19.000 0.022 0.000 1.285 330 A HN 0.465 nan 8.150 nan 0.000 0.403 331 T N 1.692 116.360 114.554 0.191 0.000 2.928 331 T HA 0.697 5.044 4.350 -0.006 0.000 0.296 331 T C -0.726 174.025 174.700 0.084 0.000 1.000 331 T CA -0.217 62.000 62.100 0.195 0.000 0.989 331 T CB 1.693 70.661 68.868 0.166 0.000 1.005 331 T HN 0.669 nan 8.240 nan 0.000 0.442 332 T N 3.361 117.930 114.554 0.025 0.000 2.886 332 T HA 0.719 5.066 4.350 -0.006 0.000 0.292 332 T C -0.709 173.831 174.700 -0.266 0.000 1.012 332 T CA -0.483 61.547 62.100 -0.117 0.000 0.982 332 T CB 0.925 69.742 68.868 -0.086 0.000 1.018 332 T HN 0.430 nan 8.240 nan 0.000 0.451 333 I N 2.484 122.865 120.570 -0.315 0.000 2.582 333 I HA 0.449 4.615 4.170 -0.006 0.000 0.292 333 I C -1.429 174.506 176.117 -0.303 0.000 1.066 333 I CA -0.922 60.237 61.300 -0.234 0.000 1.053 333 I CB 2.026 40.013 38.000 -0.021 0.000 1.241 333 I HN 0.610 nan 8.210 nan 0.000 0.421 334 Y N 3.807 124.169 120.300 0.103 0.000 2.328 334 Y HA 0.506 5.053 4.550 -0.006 0.000 0.336 334 Y C 0.217 176.419 175.900 0.502 0.000 0.960 334 Y CA -0.677 57.607 58.100 0.307 0.000 1.134 334 Y CB 2.077 40.828 38.460 0.486 0.000 1.166 334 Y HN 0.511 nan 8.280 nan 0.000 0.464 335 S N 3.868 119.908 115.700 0.568 0.000 2.503 335 S HA 0.708 5.175 4.470 -0.006 0.000 0.301 335 S C -1.300 173.491 174.600 0.318 0.000 1.087 335 S CA -0.834 57.651 58.200 0.473 0.000 1.042 335 S CB 1.685 65.089 63.200 0.339 0.000 1.043 335 S HN 0.589 nan 8.310 nan 0.000 0.489 336 L N 2.660 124.006 121.223 0.205 0.000 2.307 336 L HA 0.717 5.054 4.340 -0.006 0.000 0.282 336 L C -1.093 175.560 176.870 -0.362 0.000 1.051 336 L CA 0.231 55.049 54.840 -0.037 0.000 0.804 336 L CB 0.724 42.750 42.059 -0.055 0.000 1.197 336 L HN 0.957 nan 8.230 nan 0.000 0.431 337 H N 1.341 120.424 119.070 0.021 0.000 2.928 337 H HA 0.662 5.214 4.556 -0.006 0.000 0.371 337 H C -0.963 174.346 175.328 -0.032 0.000 1.186 337 H CA -0.728 55.323 56.048 0.006 0.000 1.134 337 H CB 2.102 31.867 29.762 0.005 0.000 1.824 337 H HN 0.612 nan 8.280 nan 0.000 0.554 338 T N 2.313 116.947 114.554 0.133 0.000 2.841 338 T HA 0.230 4.577 4.350 -0.006 0.000 0.283 338 T C -0.522 174.206 174.700 0.046 0.000 1.000 338 T CA -1.048 61.085 62.100 0.054 0.000 0.977 338 T CB 0.752 69.642 68.868 0.037 0.000 0.979 338 T HN 0.627 nan 8.240 nan 0.000 0.446 339 K N 1.887 122.298 120.400 0.017 0.000 3.077 339 K HA -0.170 4.147 4.320 -0.006 0.000 0.264 339 K C 0.619 177.190 176.600 -0.049 0.000 1.008 339 K CA -0.094 56.194 56.287 0.002 0.000 0.740 339 K CB -1.223 31.298 32.500 0.034 0.000 1.273 339 K HN 0.329 nan 8.250 nan 0.000 0.477 340 L N 0.719 121.900 121.223 -0.069 0.000 2.156 340 L HA -0.088 4.249 4.340 -0.006 0.000 0.208 340 L C 1.184 177.940 176.870 -0.190 0.000 1.095 340 L CA 1.865 56.631 54.840 -0.123 0.000 0.770 340 L CB -0.017 41.968 42.059 -0.124 0.000 0.914 340 L HN 0.492 nan 8.230 nan 0.000 0.439 341 E N -3.274 116.794 120.200 -0.219 0.000 2.456 341 E HA 0.254 4.601 4.350 -0.006 0.000 0.278 341 E C -1.181 175.206 176.600 -0.355 0.000 1.034 341 E CA -0.882 55.309 56.400 -0.350 0.000 0.846 341 E CB 0.554 30.137 29.700 -0.196 0.000 1.460 341 E HN -0.018 nan 8.360 nan 0.000 0.463 342 H N 0.949 119.981 119.070 -0.064 0.000 2.594 342 H HA 0.297 4.850 4.556 -0.005 0.000 0.304 342 H C -0.789 174.373 175.328 -0.277 0.000 1.068 342 H CA -0.203 55.724 56.048 -0.202 0.000 1.308 342 H CB 0.476 30.205 29.762 -0.055 0.000 1.409 342 H HN 0.439 nan 8.280 nan 0.000 0.460 343 H N 4.619 123.328 119.070 -0.602 0.000 2.917 343 H HA 0.156 4.708 4.556 -0.005 0.000 0.279 343 H C -1.169 173.838 175.328 -0.534 0.000 1.211 343 H CA -0.519 55.317 56.048 -0.355 0.000 1.534 343 H CB 0.179 29.877 29.762 -0.106 0.000 1.581 343 H HN 0.662 nan 8.280 nan 0.000 0.510 344 H N 5.202 124.001 119.070 -0.451 0.000 2.866 344 H HA 0.306 4.858 4.556 -0.005 0.000 0.287 344 H C -0.167 174.784 175.328 -0.629 0.000 1.106 344 H CA -0.430 55.406 56.048 -0.353 0.000 1.396 344 H CB 0.508 30.151 29.762 -0.198 0.000 1.469 344 H HN 0.659 nan 8.280 nan 0.000 0.500 345 H N 1.379 120.415 119.070 -0.058 0.000 2.869 345 H HA 0.331 4.884 4.556 -0.005 0.000 0.342 345 H C -0.197 175.197 175.328 0.108 0.000 1.250 345 H CA -0.631 55.388 56.048 -0.049 0.000 1.217 345 H CB 2.575 32.252 29.762 -0.142 0.000 1.917 345 H HN 0.744 nan 8.280 nan 0.000 0.586 346 H N -1.207 117.974 119.070 0.185 0.000 2.894 346 H HA 0.462 5.015 4.556 -0.005 0.000 0.367 346 H C -1.265 174.062 175.328 -0.001 0.000 1.144 346 H CA -0.600 55.533 56.048 0.141 0.000 1.180 346 H CB 1.485 31.291 29.762 0.073 0.000 1.758 346 H HN 0.455 nan 8.280 nan 0.000 0.541 347 H N 0.000 119.207 119.070 0.228 0.000 2.539 347 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 347 H CA 0.000 56.142 56.048 0.156 0.000 1.023 347 H CB 0.000 29.835 29.762 0.121 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496