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 1ns4_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 TFQCQVSPGS 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 0.000 174.635 174.600 0.059 0.000 1.055 2 S CA 0.000 58.231 58.200 0.052 0.000 1.107 2 S CB 0.000 63.226 63.200 0.043 0.000 0.593 3 I N 1.099 121.699 120.570 0.050 0.000 2.465 3 I HA 0.705 4.871 4.170 -0.006 0.000 0.291 3 I C -0.545 175.598 176.117 0.043 0.000 1.014 3 I CA -0.545 60.786 61.300 0.051 0.000 1.093 3 I CB 2.145 40.178 38.000 0.054 0.000 1.267 3 I HN 0.585 nan 8.210 nan 0.000 0.431 4 K N 5.524 125.946 120.400 0.037 0.000 2.435 4 K HA 0.787 5.103 4.320 -0.006 0.000 0.251 4 K C -1.450 175.173 176.600 0.038 0.000 0.954 4 K CA -0.422 55.886 56.287 0.036 0.000 0.820 4 K CB 2.264 34.779 32.500 0.026 0.000 1.292 4 K HN 0.456 nan 8.250 nan 0.000 0.436 5 I N 2.208 122.810 120.570 0.053 0.000 2.686 5 I HA 0.604 4.770 4.170 -0.006 0.000 0.295 5 I C -0.848 175.315 176.117 0.076 0.000 1.114 5 I CA -0.906 60.435 61.300 0.070 0.000 1.038 5 I CB 2.391 40.458 38.000 0.113 0.000 1.238 5 I HN 0.614 nan 8.210 nan 0.000 0.420 6 R N 2.629 123.182 120.500 0.087 0.000 2.716 6 R HA 0.406 4.742 4.340 -0.006 0.000 0.271 6 R C -1.855 174.528 176.300 0.139 0.000 1.028 6 R CA -1.026 55.135 56.100 0.102 0.000 0.883 6 R CB 1.007 31.362 30.300 0.091 0.000 1.250 6 R HN 0.534 nan 8.270 nan 0.000 0.465 7 D N 0.844 121.328 120.400 0.140 0.000 2.414 7 D HA -0.030 4.606 4.640 -0.006 0.000 0.242 7 D C -0.350 176.096 176.300 0.244 0.000 1.129 7 D CA -0.177 53.923 54.000 0.167 0.000 0.885 7 D CB 0.832 41.703 40.800 0.118 0.000 1.198 7 D HN 0.482 nan 8.370 nan 0.000 0.437 8 F N 0.389 120.378 119.950 0.065 0.000 2.682 8 F HA 0.317 4.840 4.527 -0.007 0.000 0.308 8 F C 0.649 176.487 175.800 0.065 0.000 1.093 8 F CA 0.663 58.702 58.000 0.064 0.000 1.244 8 F CB 0.543 39.582 39.000 0.065 0.000 1.052 8 F HN 0.812 nan 8.300 nan 0.000 0.573 9 G N 0.350 109.185 108.800 0.059 0.000 2.592 9 G HA2 0.028 3.985 3.960 -0.006 0.000 0.685 9 G HA3 0.028 3.985 3.960 -0.006 0.000 0.685 9 G C 0.189 175.100 174.900 0.017 0.000 1.278 9 G CA -0.573 44.506 45.100 -0.034 0.000 0.822 9 G HN 0.458 nan 8.290 nan 0.000 0.652 10 L N -0.283 120.945 121.223 0.008 0.000 4.555 10 L HA -0.249 4.087 4.340 -0.006 0.000 0.431 10 L C 2.074 178.976 176.870 0.053 0.000 1.136 10 L CA 1.713 56.566 54.840 0.022 0.000 0.972 10 L CB -1.409 40.659 42.059 0.014 0.000 1.999 10 L HN 2.948 nan 8.230 nan 0.000 0.900 11 G N -0.922 107.922 108.800 0.075 0.000 2.179 11 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.220 11 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.220 11 G C 0.251 175.236 174.900 0.142 0.000 0.990 11 G CA 0.498 45.656 45.100 0.096 0.000 0.646 11 G HN 0.939 nan 8.290 nan 0.000 0.517 12 S N 0.038 115.838 115.700 0.168 0.000 2.632 12 S HA 0.725 5.192 4.470 -0.006 0.000 0.271 12 S C -0.537 174.220 174.600 0.262 0.000 1.260 12 S CA -0.271 58.065 58.200 0.226 0.000 1.010 12 S CB 2.327 65.681 63.200 0.258 0.000 0.965 12 S HN 0.156 nan 8.310 nan 0.000 0.534 13 D N 0.105 120.653 120.400 0.247 0.000 2.374 13 D HA 0.546 5.182 4.640 -0.006 0.000 0.239 13 D C -1.154 175.178 176.300 0.053 0.000 0.991 13 D CA -0.470 53.652 54.000 0.203 0.000 0.960 13 D CB 1.687 42.632 40.800 0.241 0.000 1.284 13 D HN 0.462 nan 8.370 nan 0.000 0.512 14 L N 1.285 122.502 121.223 -0.011 0.000 2.325 14 L HA 0.488 4.824 4.340 -0.006 0.000 0.281 14 L C -1.353 175.442 176.870 -0.126 0.000 1.004 14 L CA -0.405 54.293 54.840 -0.236 0.000 0.823 14 L CB 1.053 42.940 42.059 -0.287 0.000 1.236 14 L HN 0.248 nan 8.230 nan 0.000 0.415 15 I N 4.070 124.552 120.570 -0.147 0.000 2.330 15 I HA 0.427 4.594 4.170 -0.006 0.000 0.289 15 I C -0.209 175.866 176.117 -0.070 0.000 1.001 15 I CA 0.205 61.464 61.300 -0.069 0.000 1.193 15 I CB 1.583 39.536 38.000 -0.078 0.000 1.345 15 I HN 0.533 nan 8.210 nan 0.000 0.461 16 S N 7.156 122.823 115.700 -0.055 0.000 2.449 16 S HA 0.735 5.201 4.470 -0.006 0.000 0.310 16 S C -0.380 174.210 174.600 -0.018 0.000 1.096 16 S CA -0.704 57.449 58.200 -0.079 0.000 1.095 16 S CB 0.991 64.149 63.200 -0.070 0.000 1.007 16 S HN 0.333 nan 8.310 nan 0.000 0.474 17 L N 2.324 123.532 121.223 -0.025 0.000 2.342 17 L HA 0.685 5.021 4.340 -0.006 0.000 0.271 17 L C -0.286 176.640 176.870 0.094 0.000 1.008 17 L CA -0.695 54.185 54.840 0.068 0.000 0.818 17 L CB 2.081 44.234 42.059 0.157 0.000 1.296 17 L HN 0.481 nan 8.230 nan 0.000 0.427 18 T N 0.897 115.534 114.554 0.138 0.000 2.841 18 T HA 0.334 4.680 4.350 -0.006 0.000 0.285 18 T C -0.355 174.458 174.700 0.189 0.000 0.991 18 T CA -0.851 61.347 62.100 0.163 0.000 0.966 18 T CB 1.440 70.365 68.868 0.094 0.000 0.962 18 T HN 0.686 nan 8.240 nan 0.000 0.438 19 N N 1.940 120.788 118.700 0.246 0.000 2.495 19 N HA 0.250 4.986 4.740 -0.006 0.000 0.294 19 N C 1.121 176.670 175.510 0.066 0.000 1.276 19 N CA -0.970 52.146 53.050 0.110 0.000 0.973 19 N CB 0.628 39.081 38.487 -0.056 0.000 1.143 19 N HN 0.513 nan 8.380 nan 0.000 0.589 20 K N -1.240 119.170 120.400 0.018 0.000 2.209 20 K HA -0.017 4.299 4.320 -0.006 0.000 0.204 20 K C 1.307 177.922 176.600 0.026 0.000 1.048 20 K CA 1.229 57.526 56.287 0.017 0.000 0.940 20 K CB -0.481 32.018 32.500 -0.002 0.000 0.729 20 K HN 0.602 nan 8.250 nan 0.000 0.451 21 A N 0.009 122.847 122.820 0.030 0.000 2.238 21 A HA 0.202 4.518 4.320 -0.006 0.000 0.208 21 A C 1.368 178.989 177.584 0.062 0.000 1.177 21 A CA 0.776 52.838 52.037 0.041 0.000 0.804 21 A CB -0.442 18.582 19.000 0.039 0.000 0.823 21 A HN 0.578 nan 8.150 nan 0.000 0.482 22 G N -1.716 107.132 108.800 0.080 0.000 2.176 22 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.253 22 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.253 22 G C 0.206 175.175 174.900 0.115 0.000 0.979 22 G CA 0.139 45.287 45.100 0.080 0.000 0.641 22 G HN 0.762 nan 8.290 nan 0.000 0.530 23 V N 1.990 122.020 119.914 0.194 0.000 2.583 23 V HA 0.632 4.748 4.120 -0.006 0.000 0.287 23 V C 0.969 177.254 176.094 0.318 0.000 1.051 23 V CA 0.575 63.041 62.300 0.278 0.000 1.010 23 V CB 1.369 33.460 31.823 0.446 0.000 0.988 23 V HN 0.825 nan 8.190 nan 0.000 0.478 24 T N 3.543 118.202 114.554 0.175 0.000 2.885 24 T HA 0.805 5.151 4.350 -0.006 0.000 0.285 24 T C -0.773 173.864 174.700 -0.105 0.000 1.019 24 T CA -0.607 61.524 62.100 0.050 0.000 1.010 24 T CB 1.880 70.751 68.868 0.005 0.000 1.022 24 T HN 0.578 nan 8.240 nan 0.000 0.466 25 I N 1.851 122.204 120.570 -0.362 0.000 2.802 25 I HA 0.672 4.838 4.170 -0.006 0.000 0.298 25 I C -1.075 174.609 176.117 -0.722 0.000 1.176 25 I CA -0.609 60.258 61.300 -0.720 0.000 1.025 25 I CB 2.234 39.368 38.000 -1.443 0.000 1.243 25 I HN 1.072 nan 8.210 nan 0.000 0.424 26 S N 4.970 120.112 115.700 -0.929 0.000 2.549 26 S HA 0.772 5.238 4.470 -0.006 0.000 0.280 26 S C -1.223 172.698 174.600 -1.132 0.000 1.109 26 S CA -0.573 57.147 58.200 -0.799 0.000 0.905 26 S CB 1.667 64.596 63.200 -0.452 0.000 1.081 26 S HN 0.435 nan 8.310 nan 0.000 0.477 27 F N 0.194 119.894 119.950 -0.417 0.000 2.620 27 F HA 0.805 5.328 4.527 -0.006 0.000 0.320 27 F C 0.471 176.020 175.800 -0.419 0.000 1.069 27 F CA -0.733 57.000 58.000 -0.444 0.000 0.953 27 F CB 2.371 41.174 39.000 -0.328 0.000 1.322 27 F HN 0.712 nan 8.300 nan 0.000 0.479 28 T N 0.116 114.522 114.554 -0.247 0.000 2.900 28 T HA 0.235 4.581 4.350 -0.006 0.000 0.295 28 T C 0.290 174.833 174.700 -0.262 0.000 1.044 28 T CA -0.793 61.153 62.100 -0.257 0.000 0.995 28 T CB 0.908 69.594 68.868 -0.303 0.000 1.072 28 T HN 0.715 nan 8.240 nan 0.000 0.473 29 N N 3.397 122.075 118.700 -0.038 0.000 2.461 29 N HA 0.010 4.746 4.740 -0.006 0.000 0.188 29 N C 0.423 175.939 175.510 0.009 0.000 1.134 29 N CA -0.108 52.977 53.050 0.059 0.000 0.878 29 N CB -0.331 38.454 38.487 0.497 0.000 0.972 29 N HN 0.428 nan 8.380 nan 0.000 0.456 30 L N 1.008 122.212 121.223 -0.032 0.000 2.385 30 L HA 0.436 4.773 4.340 -0.006 0.000 0.285 30 L C 0.977 177.768 176.870 -0.131 0.000 1.125 30 L CA 0.628 55.475 54.840 0.011 0.000 0.890 30 L CB -0.259 41.827 42.059 0.044 0.000 1.251 30 L HN 0.411 nan 8.230 nan 0.000 0.445 31 G N 3.661 112.415 108.800 -0.077 0.000 2.136 31 G HA2 -0.063 3.893 3.960 -0.006 0.000 0.242 31 G HA3 -0.063 3.893 3.960 -0.006 0.000 0.242 31 G C 0.705 175.224 174.900 -0.635 0.000 0.989 31 G CA -0.014 44.997 45.100 -0.148 0.000 0.682 31 G HN 2.007 nan 8.290 nan 0.000 0.522 32 A N -1.054 121.051 122.820 -1.192 0.000 2.154 32 A HA -0.046 4.270 4.320 -0.006 0.000 0.274 32 A C 0.723 177.798 177.584 -0.849 0.000 1.373 32 A CA 2.448 53.483 52.037 -1.670 0.000 0.751 32 A CB -1.034 16.788 19.000 -1.964 0.000 1.149 32 A HN 1.766 nan 8.150 nan 0.000 0.337 33 R N 0.660 120.750 120.500 -0.682 0.000 2.803 33 R HA 0.755 5.091 4.340 -0.006 0.000 0.276 33 R C -0.288 175.823 176.300 -0.315 0.000 0.978 33 R CA -0.872 55.003 56.100 -0.374 0.000 0.939 33 R CB 1.127 31.200 30.300 -0.378 0.000 1.179 33 R HN 0.782 nan 8.270 nan 0.000 0.472 34 I N 4.306 124.723 120.570 -0.254 0.000 2.395 34 I HA 0.081 4.247 4.170 -0.006 0.000 0.289 34 I C 0.056 175.912 176.117 -0.435 0.000 1.023 34 I CA -0.192 60.812 61.300 -0.493 0.000 1.350 34 I CB 1.512 39.063 38.000 -0.747 0.000 1.409 34 I HN 0.528 nan 8.210 nan 0.000 0.507 35 V N 5.666 125.266 119.914 -0.524 0.000 2.922 35 V HA 0.219 4.336 4.120 -0.006 0.000 0.242 35 V C 0.111 176.082 176.094 -0.205 0.000 1.094 35 V CA 0.698 62.843 62.300 -0.259 0.000 1.106 35 V CB -0.077 31.555 31.823 -0.319 0.000 0.799 35 V HN 0.808 nan 8.190 nan 0.000 0.474 36 D N -2.641 117.545 120.400 -0.357 0.000 2.623 36 D HA 0.356 4.993 4.640 -0.006 0.000 0.241 36 D C -2.398 173.756 176.300 -0.243 0.000 1.241 36 D CA -0.382 53.511 54.000 -0.178 0.000 0.788 36 D CB 2.214 42.994 40.800 -0.033 0.000 1.413 36 D HN -0.072 nan 8.370 nan 0.000 0.429 37 W N 2.932 124.061 121.300 -0.285 0.000 3.089 37 W HA 0.413 5.069 4.660 -0.006 0.000 0.333 37 W C -1.569 174.873 176.519 -0.129 0.000 1.053 37 W CA -0.402 56.757 57.345 -0.311 0.000 1.257 37 W CB 0.738 29.993 29.460 -0.342 0.000 1.281 37 W HN 0.311 nan 8.180 nan 0.000 0.427 38 Q N 3.826 123.663 119.800 0.061 0.000 2.365 38 Q HA 0.488 4.824 4.340 -0.006 0.000 0.269 38 Q C -0.989 174.955 176.000 -0.093 0.000 1.061 38 Q CA -0.998 54.763 55.803 -0.069 0.000 0.816 38 Q CB 3.737 32.419 28.738 -0.094 0.000 1.325 38 Q HN 0.323 nan 8.270 nan 0.000 0.446 39 K N 2.159 122.479 120.400 -0.133 0.000 2.463 39 K HA 0.139 4.455 4.320 -0.006 0.000 0.255 39 K C -1.194 175.358 176.600 -0.079 0.000 0.942 39 K CA -0.331 55.897 56.287 -0.098 0.000 0.814 39 K CB 0.892 33.312 32.500 -0.133 0.000 1.122 39 K HN 0.598 nan 8.250 nan 0.000 0.425 40 D N 3.478 123.848 120.400 -0.050 0.000 2.689 40 D HA -0.195 4.441 4.640 -0.006 0.000 0.237 40 D C 0.655 176.913 176.300 -0.071 0.000 1.148 40 D CA 1.765 55.737 54.000 -0.047 0.000 0.656 40 D CB -1.113 39.666 40.800 -0.036 0.000 1.050 40 D HN 1.115 nan 8.370 nan 0.000 0.426 41 G N -0.275 108.468 108.800 -0.096 0.000 2.184 41 G HA2 -0.380 3.576 3.960 -0.006 0.000 0.264 41 G HA3 -0.380 3.576 3.960 -0.006 0.000 0.264 41 G C 0.316 175.084 174.900 -0.220 0.000 0.975 41 G CA 0.809 45.823 45.100 -0.142 0.000 0.642 41 G HN 0.606 nan 8.290 nan 0.000 0.536 42 K N 0.860 121.146 120.400 -0.189 0.000 2.206 42 K HA 0.455 4.772 4.320 -0.006 0.000 0.264 42 K C -0.010 176.473 176.600 -0.195 0.000 0.967 42 K CA -0.927 55.243 56.287 -0.195 0.000 0.844 42 K CB 0.423 32.866 32.500 -0.095 0.000 1.099 42 K HN 0.252 nan 8.250 nan 0.000 0.441 43 H N 5.130 124.180 119.070 -0.033 0.000 2.886 43 H HA 0.013 4.565 4.556 -0.006 0.000 0.329 43 H C 0.908 176.232 175.328 -0.007 0.000 1.044 43 H CA 0.348 56.387 56.048 -0.016 0.000 1.456 43 H CB 0.885 30.663 29.762 0.028 0.000 1.464 43 H HN 0.573 nan 8.280 nan 0.000 0.573 44 L N 3.868 125.155 121.223 0.106 0.000 2.477 44 L HA 0.184 4.521 4.340 -0.006 0.000 0.220 44 L C 1.057 178.048 176.870 0.202 0.000 1.106 44 L CA 0.540 55.433 54.840 0.089 0.000 0.851 44 L CB 0.209 42.200 42.059 -0.114 0.000 0.994 44 L HN 0.484 nan 8.230 nan 0.000 0.462 45 I N -3.559 117.081 120.570 0.116 0.000 3.239 45 I HA 0.403 4.569 4.170 -0.006 0.000 0.314 45 I C -0.829 175.241 176.117 -0.079 0.000 1.126 45 I CA -1.081 60.205 61.300 -0.025 0.000 0.973 45 I CB 1.918 39.820 38.000 -0.162 0.000 1.252 45 I HN -0.266 nan 8.210 nan 0.000 0.463 46 L N 1.953 123.071 121.223 -0.174 0.000 2.334 46 L HA 0.855 5.192 4.340 -0.006 0.000 0.277 46 L C 0.360 177.090 176.870 -0.232 0.000 1.075 46 L CA -0.253 54.371 54.840 -0.359 0.000 0.804 46 L CB 1.062 42.698 42.059 -0.704 0.000 1.174 46 L HN 0.958 nan 8.230 nan 0.000 0.438 47 G N 1.601 110.250 108.800 -0.253 0.000 2.576 47 G HA2 0.542 4.498 3.960 -0.006 0.000 0.290 47 G HA3 0.542 4.498 3.960 -0.006 0.000 0.290 47 G C -1.530 173.043 174.900 -0.545 0.000 1.442 47 G CA -0.612 44.324 45.100 -0.273 0.000 0.792 47 G HN 0.308 nan 8.290 nan 0.000 0.491 48 F N -0.744 119.074 119.950 -0.220 0.000 2.525 48 F HA 0.449 4.972 4.527 -0.007 0.000 0.346 48 F C 0.930 176.773 175.800 0.072 0.000 1.072 48 F CA -0.905 56.873 58.000 -0.370 0.000 1.033 48 F CB 1.753 40.288 39.000 -0.775 0.000 1.324 48 F HN 0.313 nan 8.300 nan 0.000 0.491 49 D N -0.480 120.076 120.400 0.259 0.000 2.379 49 D HA 0.081 4.718 4.640 -0.006 0.000 0.208 49 D C -0.245 176.084 176.300 0.048 0.000 1.065 49 D CA 0.573 54.741 54.000 0.281 0.000 0.848 49 D CB 0.586 41.511 40.800 0.207 0.000 0.949 49 D HN 0.399 nan 8.370 nan 0.000 0.509 50 S N -1.281 114.247 115.700 -0.287 0.000 2.565 50 S HA 0.578 5.044 4.470 -0.006 0.000 0.269 50 S C 0.784 174.958 174.600 -0.711 0.000 1.153 50 S CA -0.377 57.256 58.200 -0.946 0.000 0.835 50 S CB 1.960 64.875 63.200 -0.474 0.000 1.122 50 S HN -0.096 nan 8.310 nan 0.000 0.462 51 A N 1.643 123.934 122.820 -0.882 0.000 1.883 51 A HA -0.111 4.205 4.320 -0.006 0.000 0.217 51 A C 1.985 179.556 177.584 -0.021 0.000 1.186 51 A CA 2.081 54.035 52.037 -0.139 0.000 0.624 51 A CB -0.999 17.960 19.000 -0.068 0.000 0.822 51 A HN 0.906 nan 8.150 nan 0.000 0.444 52 K N -0.322 119.991 120.400 -0.146 0.000 2.152 52 K HA -0.208 4.108 4.320 -0.006 0.000 0.206 52 K C 1.895 178.372 176.600 -0.205 0.000 1.048 52 K CA 1.718 57.922 56.287 -0.138 0.000 0.933 52 K CB -0.168 32.237 32.500 -0.158 0.000 0.721 52 K HN 0.668 nan 8.250 nan 0.000 0.447 53 E N -0.796 119.214 120.200 -0.316 0.000 2.110 53 E HA -0.193 4.154 4.350 -0.006 0.000 0.193 53 E C 1.805 177.989 176.600 -0.693 0.000 0.988 53 E CA 1.264 57.277 56.400 -0.645 0.000 0.804 53 E CB -0.082 29.091 29.700 -0.879 0.000 0.745 53 E HN 0.410 nan 8.360 nan 0.000 0.458 54 Y N 0.643 120.831 120.300 -0.186 0.000 2.200 54 Y HA -0.171 4.375 4.550 -0.006 0.000 0.290 54 Y C 2.171 178.026 175.900 -0.074 0.000 1.137 54 Y CA 0.888 59.011 58.100 0.037 0.000 1.163 54 Y CB -0.064 38.503 38.460 0.179 0.000 0.988 54 Y HN 0.010 nan 8.280 nan 0.000 0.518 55 L N -0.494 120.758 121.223 0.049 0.000 2.156 55 L HA -0.160 4.176 4.340 -0.006 0.000 0.208 55 L C 1.906 178.722 176.870 -0.091 0.000 1.095 55 L CA 1.401 56.228 54.840 -0.021 0.000 0.770 55 L CB -0.364 41.678 42.059 -0.028 0.000 0.914 55 L HN 0.300 nan 8.230 nan 0.000 0.439 56 E N -0.203 119.897 120.200 -0.166 0.000 2.216 56 E HA -0.070 4.276 4.350 -0.006 0.000 0.192 56 E C 1.851 178.307 176.600 -0.240 0.000 0.973 56 E CA 0.474 56.759 56.400 -0.192 0.000 0.851 56 E CB 0.321 29.893 29.700 -0.214 0.000 0.804 56 E HN 0.462 nan 8.360 nan 0.000 0.477 57 K N 0.109 120.286 120.400 -0.372 0.000 2.159 57 K HA 0.045 4.361 4.320 -0.006 0.000 0.210 57 K C 0.289 176.772 176.600 -0.195 0.000 1.026 57 K CA 0.614 56.661 56.287 -0.399 0.000 0.959 57 K CB 0.434 32.457 32.500 -0.796 0.000 0.890 57 K HN -0.125 nan 8.250 nan 0.000 0.459 58 D N -1.357 119.000 120.400 -0.071 0.000 2.738 58 D HA 0.247 4.883 4.640 -0.006 0.000 0.218 58 D C -0.749 175.697 176.300 0.242 0.000 1.345 58 D CA -0.312 53.751 54.000 0.105 0.000 0.943 58 D CB 1.787 42.698 40.800 0.185 0.000 1.514 58 D HN 0.127 nan 8.370 nan 0.000 0.585 59 A N 3.153 126.015 122.820 0.069 0.000 2.206 59 A HA 0.018 4.334 4.320 -0.006 0.000 0.211 59 A C 1.048 178.691 177.584 0.099 0.000 1.158 59 A CA 0.700 52.800 52.037 0.105 0.000 0.761 59 A CB -0.436 18.544 19.000 -0.034 0.000 0.801 59 A HN 0.660 nan 8.150 nan 0.000 0.473 60 Y N 0.335 120.769 120.300 0.224 0.000 2.314 60 Y HA 0.056 4.602 4.550 -0.007 0.000 0.294 60 Y C -1.340 174.611 175.900 0.086 0.000 1.119 60 Y CA -0.451 57.636 58.100 -0.022 0.000 1.179 60 Y CB -1.026 37.202 38.460 -0.387 0.000 1.025 60 Y HN 0.157 nan 8.280 nan 0.000 0.541 61 P HA -0.026 nan 4.420 nan 0.000 0.258 61 P C 0.847 178.355 177.300 0.348 0.000 1.172 61 P CA 2.029 65.449 63.100 0.533 0.000 0.762 61 P CB 0.227 32.176 31.700 0.416 0.000 0.764 62 G N 2.060 111.034 108.800 0.290 0.000 2.189 62 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.267 62 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.267 62 G C 0.492 175.449 174.900 0.094 0.000 0.975 62 G CA 0.176 45.353 45.100 0.128 0.000 0.644 62 G HN 0.872 nan 8.290 nan 0.000 0.537 63 A N -0.398 122.501 122.820 0.132 0.000 2.313 63 A HA 0.710 5.027 4.320 -0.006 0.000 0.261 63 A C 0.693 178.352 177.584 0.124 0.000 1.090 63 A CA 0.880 52.964 52.037 0.079 0.000 0.807 63 A CB 0.479 19.561 19.000 0.137 0.000 1.055 63 A HN 0.669 nan 8.150 nan 0.000 0.492 64 T N 1.214 115.803 114.554 0.058 0.000 2.749 64 T HA 0.459 4.805 4.350 -0.006 0.000 0.295 64 T C 0.036 174.828 174.700 0.153 0.000 0.936 64 T CA 0.073 62.238 62.100 0.110 0.000 1.060 64 T CB 0.070 68.918 68.868 -0.033 0.000 0.904 64 T HN 1.125 nan 8.240 nan 0.000 0.500 65 V N 1.609 121.574 119.914 0.086 0.000 2.715 65 V HA 1.095 5.211 4.120 -0.006 0.000 0.310 65 V C 0.165 176.237 176.094 -0.037 0.000 1.054 65 V CA -0.266 62.042 62.300 0.013 0.000 0.928 65 V CB 1.399 33.082 31.823 -0.233 0.000 1.007 65 V HN 1.034 nan 8.190 nan 0.000 0.437 66 G N 3.291 112.088 108.800 -0.006 0.000 2.335 66 G HA2 0.435 4.392 3.960 -0.006 0.000 0.291 66 G HA3 0.435 4.392 3.960 -0.006 0.000 0.291 66 G C -2.897 171.927 174.900 -0.127 0.000 1.261 66 G CA 0.145 45.158 45.100 -0.145 0.000 0.871 66 G HN 0.464 nan 8.290 nan 0.000 0.491 67 P HA 0.073 nan 4.420 nan 0.000 0.220 67 P C 0.908 177.899 177.300 -0.515 0.000 1.148 67 P CA 1.807 64.609 63.100 -0.497 0.000 0.803 67 P CB -0.051 31.323 31.700 -0.544 0.000 0.782 68 T N -2.937 111.471 114.554 -0.242 0.000 2.786 68 T HA 0.749 5.095 4.350 -0.006 0.000 0.283 68 T C -0.250 174.435 174.700 -0.026 0.000 0.992 68 T CA -1.063 60.970 62.100 -0.113 0.000 0.954 68 T CB 1.763 70.674 68.868 0.072 0.000 0.934 68 T HN 0.033 nan 8.240 nan 0.000 0.440 69 A N 2.707 125.495 122.820 -0.053 0.000 2.327 69 A HA 0.922 5.238 4.320 -0.006 0.000 0.283 69 A C 1.088 178.740 177.584 0.113 0.000 1.127 69 A CA 0.274 52.360 52.037 0.081 0.000 0.810 69 A CB -0.334 18.647 19.000 -0.031 0.000 1.066 69 A HN 2.293 nan 8.150 nan 0.000 0.492 70 G N 1.275 110.201 108.800 0.209 0.000 2.582 70 G HA2 -0.056 3.900 3.960 -0.006 0.000 0.222 70 G HA3 -0.056 3.900 3.960 -0.006 0.000 0.222 70 G C -0.526 174.269 174.900 -0.174 0.000 1.311 70 G CA -0.488 44.571 45.100 -0.068 0.000 0.915 70 G HN 0.975 nan 8.290 nan 0.000 0.528 71 R N -0.832 119.568 120.500 -0.167 0.000 2.428 71 R HA 0.660 4.996 4.340 -0.006 0.000 0.294 71 R C -0.248 176.008 176.300 -0.073 0.000 1.000 71 R CA -0.600 55.418 56.100 -0.137 0.000 0.960 71 R CB 1.349 31.561 30.300 -0.147 0.000 1.076 71 R HN 0.419 nan 8.270 nan 0.000 0.475 72 I N 2.514 123.055 120.570 -0.049 0.000 2.382 72 I HA 0.171 4.337 4.170 -0.006 0.000 0.286 72 I C 0.210 176.307 176.117 -0.033 0.000 1.002 72 I CA -0.698 60.584 61.300 -0.029 0.000 1.135 72 I CB 1.607 39.601 38.000 -0.010 0.000 1.288 72 I HN 0.389 nan 8.210 nan 0.000 0.448 73 K N 6.707 127.087 120.400 -0.034 0.000 2.491 73 K HA -0.096 4.220 4.320 -0.006 0.000 0.279 73 K C 0.034 176.619 176.600 -0.024 0.000 1.026 73 K CA 0.602 56.870 56.287 -0.032 0.000 1.070 73 K CB 0.270 32.751 32.500 -0.031 0.000 0.887 73 K HN 0.637 nan 8.250 nan 0.000 0.481 74 D N 2.965 123.351 120.400 -0.023 0.000 3.070 74 D HA -0.209 4.428 4.640 -0.006 0.000 0.220 74 D C 0.657 176.946 176.300 -0.018 0.000 1.176 74 D CA 1.563 55.552 54.000 -0.018 0.000 0.924 74 D CB -1.335 39.456 40.800 -0.016 0.000 1.124 74 D HN 1.038 nan 8.370 nan 0.000 0.411 75 G N -0.323 108.464 108.800 -0.021 0.000 2.203 75 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.263 75 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.263 75 G C 0.036 174.917 174.900 -0.032 0.000 1.012 75 G CA 0.603 45.686 45.100 -0.028 0.000 0.749 75 G HN 0.530 nan 8.290 nan 0.000 0.512 76 L N 1.112 122.324 121.223 -0.019 0.000 2.272 76 L HA 0.764 5.101 4.340 -0.006 0.000 0.289 76 L C 0.307 177.181 176.870 0.006 0.000 1.032 76 L CA -0.978 53.859 54.840 -0.005 0.000 0.810 76 L CB 1.774 43.830 42.059 -0.005 0.000 1.205 76 L HN 0.649 nan 8.230 nan 0.000 0.422 77 V N 1.905 121.836 119.914 0.029 0.000 3.001 77 V HA 0.654 4.770 4.120 -0.006 0.000 0.314 77 V C -0.573 175.582 176.094 0.102 0.000 1.099 77 V CA -1.030 61.295 62.300 0.043 0.000 0.989 77 V CB 1.858 33.690 31.823 0.015 0.000 1.040 77 V HN 0.726 nan 8.190 nan 0.000 0.434 78 K N 2.632 123.084 120.400 0.087 0.000 2.339 78 K HA 0.707 5.023 4.320 -0.006 0.000 0.264 78 K C -1.344 175.328 176.600 0.120 0.000 0.986 78 K CA -0.448 55.907 56.287 0.114 0.000 0.866 78 K CB 1.362 33.902 32.500 0.067 0.000 1.103 78 K HN 0.751 nan 8.250 nan 0.000 0.441 79 I N 2.859 123.553 120.570 0.206 0.000 2.382 79 I HA 0.098 4.264 4.170 -0.006 0.000 0.285 79 I C -0.246 175.971 176.117 0.167 0.000 1.007 79 I CA -0.509 60.870 61.300 0.131 0.000 1.142 79 I CB 1.832 39.802 38.000 -0.049 0.000 1.289 79 I HN 0.629 nan 8.210 nan 0.000 0.453 80 S N 4.805 120.562 115.700 0.095 0.000 3.524 80 S HA -0.192 4.274 4.470 -0.006 0.000 0.377 80 S C 1.238 175.887 174.600 0.082 0.000 0.949 80 S CA 0.756 59.003 58.200 0.079 0.000 1.264 80 S CB -1.134 62.108 63.200 0.070 0.000 0.918 80 S HN 1.344 nan 8.310 nan 0.000 0.517 81 G N 0.057 108.898 108.800 0.069 0.000 2.175 81 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.265 81 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.265 81 G C -0.117 174.810 174.900 0.045 0.000 0.979 81 G CA 1.024 46.153 45.100 0.049 0.000 0.663 81 G HN 0.693 nan 8.290 nan 0.000 0.533 82 K N 0.298 120.751 120.400 0.089 0.000 2.316 82 K HA 0.428 4.744 4.320 -0.006 0.000 0.251 82 K C -1.225 175.401 176.600 0.043 0.000 0.934 82 K CA -0.977 55.323 56.287 0.022 0.000 0.802 82 K CB 1.232 33.729 32.500 -0.005 0.000 1.171 82 K HN 0.021 nan 8.250 nan 0.000 0.426 83 D N 1.536 121.879 120.400 -0.095 0.000 2.308 83 D HA 0.230 4.866 4.640 -0.006 0.000 0.251 83 D C -0.971 175.200 176.300 -0.215 0.000 1.127 83 D CA 0.384 54.349 54.000 -0.058 0.000 0.876 83 D CB 0.492 41.250 40.800 -0.069 0.000 1.176 83 D HN 0.229 nan 8.370 nan 0.000 0.446 84 Y N 0.852 121.125 120.300 -0.044 0.000 2.477 84 Y HA 0.463 5.012 4.550 -0.001 0.000 0.347 84 Y C -0.259 175.592 175.900 -0.083 0.000 0.981 84 Y CA -1.018 57.044 58.100 -0.063 0.000 1.033 84 Y CB 1.327 39.739 38.460 -0.081 0.000 1.245 84 Y HN 0.136 nan 8.280 nan 0.000 0.455 85 I N 4.193 124.801 120.570 0.063 0.000 2.354 85 I HA 0.366 4.532 4.170 -0.006 0.000 0.292 85 I C -0.543 175.554 176.117 -0.034 0.000 0.989 85 I CA -0.156 61.144 61.300 0.001 0.000 1.188 85 I CB 0.754 38.746 38.000 -0.014 0.000 1.342 85 I HN 0.356 nan 8.210 nan 0.000 0.457 86 L N 4.424 125.590 121.223 -0.095 0.000 2.400 86 L HA 0.440 4.776 4.340 -0.006 0.000 0.264 86 L C 0.791 177.624 176.870 -0.062 0.000 1.061 86 L CA -0.947 53.791 54.840 -0.171 0.000 0.799 86 L CB 0.491 42.338 42.059 -0.352 0.000 1.240 86 L HN 0.603 nan 8.230 nan 0.000 0.461 87 N N 1.262 119.950 118.700 -0.019 0.000 2.412 87 N HA -0.056 4.680 4.740 -0.006 0.000 0.258 87 N C -0.982 174.550 175.510 0.036 0.000 1.236 87 N CA 0.240 53.312 53.050 0.036 0.000 0.882 87 N CB 0.578 39.119 38.487 0.089 0.000 1.066 87 N HN 0.539 nan 8.380 nan 0.000 0.465 88 Q N 2.243 122.060 119.800 0.029 0.000 2.398 88 Q HA 0.170 4.506 4.340 -0.006 0.000 0.251 88 Q C 0.083 176.104 176.000 0.035 0.000 0.999 88 Q CA -0.653 55.164 55.803 0.023 0.000 0.874 88 Q CB 0.789 29.533 28.738 0.009 0.000 1.215 88 Q HN 0.637 nan 8.270 nan 0.000 0.470 89 N N 1.531 120.258 118.700 0.045 0.000 2.171 89 N HA -0.015 4.721 4.740 -0.006 0.000 0.212 89 N C -0.396 175.140 175.510 0.044 0.000 1.184 89 N CA -0.050 53.034 53.050 0.057 0.000 0.888 89 N CB 0.834 39.378 38.487 0.095 0.000 1.038 89 N HN 0.485 nan 8.380 nan 0.000 0.517 90 E N 0.778 120.990 120.200 0.020 0.000 2.914 90 E HA 0.409 4.755 4.350 -0.006 0.000 0.246 90 E C 0.146 176.745 176.600 -0.001 0.000 1.146 90 E CA -0.187 56.218 56.400 0.008 0.000 0.803 90 E CB 0.069 29.758 29.700 -0.019 0.000 1.409 90 E HN 0.293 nan 8.360 nan 0.000 0.392 91 G N 4.528 113.332 108.800 0.007 0.000 2.547 91 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.271 91 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.271 91 G C -1.690 173.210 174.900 -0.000 0.000 1.209 91 G CA 0.042 45.143 45.100 0.002 0.000 0.959 91 G HN 0.510 nan 8.290 nan 0.000 0.563 92 P HA 0.187 nan 4.420 nan 0.000 0.249 92 P C 0.513 177.806 177.300 -0.012 0.000 1.229 92 P CA 0.683 63.779 63.100 -0.007 0.000 0.788 92 P CB 0.310 32.004 31.700 -0.010 0.000 1.072 93 Q N -0.117 119.673 119.800 -0.017 0.000 2.227 93 Q HA 0.374 4.710 4.340 -0.006 0.000 0.245 93 Q C -0.113 175.877 176.000 -0.015 0.000 0.926 93 Q CA 0.324 56.111 55.803 -0.026 0.000 0.895 93 Q CB 0.535 29.246 28.738 -0.046 0.000 1.230 93 Q HN -0.164 nan 8.270 nan 0.000 0.450 94 T N 2.521 117.065 114.554 -0.015 0.000 2.781 94 T HA 0.472 4.819 4.350 -0.006 0.000 0.305 94 T C -1.018 173.672 174.700 -0.018 0.000 1.001 94 T CA -0.475 61.631 62.100 0.010 0.000 0.950 94 T CB 0.018 68.900 68.868 0.022 0.000 0.955 94 T HN 0.325 nan 8.240 nan 0.000 0.471 95 L N 5.007 126.210 121.223 -0.033 0.000 2.307 95 L HA 0.489 4.825 4.340 -0.006 0.000 0.284 95 L C 0.057 176.891 176.870 -0.059 0.000 1.023 95 L CA -0.076 54.662 54.840 -0.168 0.000 0.810 95 L CB 0.287 42.205 42.059 -0.235 0.000 1.231 95 L HN 0.668 nan 8.230 nan 0.000 0.423 96 H N 4.361 123.409 119.070 -0.038 0.000 2.604 96 H HA -0.167 4.385 4.556 -0.007 0.000 0.321 96 H C 1.272 176.641 175.328 0.068 0.000 1.132 96 H CA 0.948 56.972 56.048 -0.039 0.000 1.129 96 H CB -1.368 28.297 29.762 -0.163 0.000 1.526 96 H HN 1.132 nan 8.280 nan 0.000 0.415 97 G N -1.847 107.082 108.800 0.215 0.000 2.184 97 G HA2 0.065 4.021 3.960 -0.006 0.000 0.264 97 G HA3 0.065 4.021 3.960 -0.006 0.000 0.264 97 G C 1.012 176.097 174.900 0.308 0.000 0.975 97 G CA 1.058 46.305 45.100 0.244 0.000 0.642 97 G HN 1.839 nan 8.290 nan 0.000 0.536 98 G N -0.727 108.222 108.800 0.249 0.000 2.631 98 G HA2 0.361 4.317 3.960 -0.006 0.000 0.504 98 G HA3 0.361 4.317 3.960 -0.006 0.000 0.504 98 G C -0.070 174.963 174.900 0.223 0.000 1.306 98 G CA 0.534 45.762 45.100 0.213 0.000 0.897 98 G HN 1.934 nan 8.290 nan 0.000 0.520 99 E N 0.429 120.730 120.200 0.169 0.000 2.408 99 E HA 0.421 4.768 4.350 -0.006 0.000 0.259 99 E C 0.026 176.712 176.600 0.142 0.000 1.110 99 E CA 0.294 56.787 56.400 0.156 0.000 0.929 99 E CB 0.436 30.196 29.700 0.100 0.000 0.971 99 E HN 0.609 nan 8.360 nan 0.000 0.438 100 E N -0.206 120.055 120.200 0.102 0.000 2.165 100 E HA -0.221 4.126 4.350 -0.006 0.000 0.203 100 E C -0.441 176.175 176.600 0.027 0.000 1.335 100 E CA 0.902 57.310 56.400 0.013 0.000 0.708 100 E CB -1.542 28.165 29.700 0.013 0.000 1.105 100 E HN 0.529 nan 8.360 nan 0.000 0.346 101 S N -0.454 115.315 115.700 0.114 0.000 2.632 101 S HA 0.386 4.853 4.470 -0.006 0.000 0.267 101 S C 1.953 176.614 174.600 0.102 0.000 1.193 101 S CA -0.021 58.292 58.200 0.187 0.000 1.003 101 S CB 0.598 64.011 63.200 0.355 0.000 1.073 101 S HN 0.440 nan 8.310 nan 0.000 0.553 102 I N 0.911 121.617 120.570 0.226 0.000 2.502 102 I HA -0.172 3.994 4.170 -0.006 0.000 0.258 102 I C 1.953 178.309 176.117 0.399 0.000 1.172 102 I CA 1.914 63.376 61.300 0.270 0.000 1.430 102 I CB -0.803 37.390 38.000 0.322 0.000 1.086 102 I HN 0.744 nan 8.210 nan 0.000 0.440 103 H N 1.263 120.466 119.070 0.222 0.000 2.547 103 H HA 0.014 4.566 4.556 -0.007 0.000 0.272 103 H C 1.797 177.182 175.328 0.095 0.000 0.989 103 H CA 1.347 57.485 56.048 0.149 0.000 1.214 103 H CB -0.922 28.903 29.762 0.106 0.000 1.389 103 H HN 0.570 nan 8.280 nan 0.000 0.577 104 T N -2.048 112.241 114.554 -0.443 0.000 3.069 104 T HA 0.175 4.521 4.350 -0.006 0.000 0.252 104 T C 0.568 175.231 174.700 -0.061 0.000 1.053 104 T CA -0.610 61.308 62.100 -0.303 0.000 0.964 104 T CB 0.487 69.119 68.868 -0.393 0.000 1.005 104 T HN -0.006 nan 8.240 nan 0.000 0.532 105 K N 1.349 121.785 120.400 0.060 0.000 2.095 105 K HA 0.514 4.830 4.320 -0.006 0.000 0.252 105 K C -0.381 176.374 176.600 0.258 0.000 0.977 105 K CA -0.824 55.523 56.287 0.100 0.000 0.900 105 K CB 1.655 34.160 32.500 0.009 0.000 1.060 105 K HN 0.240 nan 8.250 nan 0.000 0.449 106 L N 2.206 123.547 121.223 0.196 0.000 2.278 106 L HA 0.210 4.546 4.340 -0.006 0.000 0.287 106 L C -0.473 176.611 176.870 0.356 0.000 1.072 106 L CA -0.640 54.367 54.840 0.278 0.000 0.819 106 L CB 0.164 42.337 42.059 0.189 0.000 1.176 106 L HN 0.323 nan 8.230 nan 0.000 0.435 107 W N 2.125 123.519 121.300 0.155 0.000 2.375 107 W HA 0.421 5.078 4.660 -0.006 0.000 0.336 107 W C 0.773 177.478 176.519 0.310 0.000 1.160 107 W CA -0.872 56.604 57.345 0.218 0.000 1.266 107 W CB 0.906 30.532 29.460 0.277 0.000 1.195 107 W HN 0.424 nan 8.180 nan 0.000 0.599 108 T N -0.187 114.627 114.554 0.434 0.000 2.816 108 T HA 0.676 5.022 4.350 -0.006 0.000 0.282 108 T C -0.902 174.040 174.700 0.403 0.000 0.993 108 T CA -0.239 62.041 62.100 0.300 0.000 0.994 108 T CB 1.093 70.031 68.868 0.117 0.000 1.025 108 T HN 0.470 nan 8.240 nan 0.000 0.529 109 Y N -2.557 117.797 120.300 0.089 0.000 2.656 109 Y HA 0.768 5.314 4.550 -0.007 0.000 0.334 109 Y C -1.389 174.445 175.900 -0.110 0.000 1.179 109 Y CA -1.307 56.739 58.100 -0.090 0.000 1.050 109 Y CB 1.205 39.436 38.460 -0.381 0.000 1.308 109 Y HN 0.761 nan 8.280 nan 0.000 0.456 110 E N 1.204 121.397 120.200 -0.013 0.000 2.331 110 E HA 0.604 4.950 4.350 -0.006 0.000 0.275 110 E C -1.734 174.874 176.600 0.013 0.000 0.895 110 E CA -1.246 55.126 56.400 -0.046 0.000 0.753 110 E CB 3.409 33.076 29.700 -0.055 0.000 1.216 110 E HN 0.513 nan 8.360 nan 0.000 0.434 111 V N 1.848 121.784 119.914 0.037 0.000 2.427 111 V HA 0.388 4.504 4.120 -0.006 0.000 0.286 111 V C -0.228 175.869 176.094 0.005 0.000 1.034 111 V CA -0.349 61.965 62.300 0.022 0.000 0.893 111 V CB 1.783 33.645 31.823 0.064 0.000 0.982 111 V HN 0.681 nan 8.190 nan 0.000 0.452 112 T N 3.169 117.721 114.554 -0.003 0.000 2.815 112 T HA 0.251 4.597 4.350 -0.006 0.000 0.289 112 T C -0.726 173.980 174.700 0.009 0.000 1.000 112 T CA -0.341 61.760 62.100 0.000 0.000 0.958 112 T CB 0.931 69.795 68.868 -0.006 0.000 0.944 112 T HN 0.747 nan 8.240 nan 0.000 0.442 113 D N 3.431 123.839 120.400 0.013 0.000 2.347 113 D HA 0.224 4.860 4.640 -0.006 0.000 0.235 113 D C 0.518 176.824 176.300 0.011 0.000 1.149 113 D CA -0.517 53.494 54.000 0.017 0.000 0.850 113 D CB 0.685 41.498 40.800 0.021 0.000 1.061 113 D HN 0.429 nan 8.370 nan 0.000 0.487 114 L N 3.205 124.434 121.223 0.010 0.000 2.700 114 L HA 0.335 4.671 4.340 -0.006 0.000 0.234 114 L C 1.761 178.632 176.870 0.001 0.000 1.156 114 L CA 0.031 54.873 54.840 0.002 0.000 0.946 114 L CB -0.140 41.918 42.059 -0.002 0.000 1.216 114 L HN 0.721 nan 8.230 nan 0.000 0.493 115 G N 1.074 109.878 108.800 0.007 0.000 4.951 115 G HA2 -0.426 3.530 3.960 -0.006 0.000 0.295 115 G HA3 -0.426 3.530 3.960 -0.006 0.000 0.295 115 G C 0.998 175.897 174.900 -0.001 0.000 1.540 115 G CA 0.410 45.512 45.100 0.004 0.000 1.044 115 G HN 0.321 nan 8.290 nan 0.000 0.731 116 A N 1.094 123.907 122.820 -0.011 0.000 2.167 116 A HA 0.517 4.833 4.320 -0.006 0.000 0.214 116 A C 0.935 178.498 177.584 -0.035 0.000 1.151 116 A CA 2.185 54.207 52.037 -0.026 0.000 0.735 116 A CB -0.119 18.863 19.000 -0.031 0.000 0.802 116 A HN 0.833 nan 8.150 nan 0.000 0.467 117 E N -0.830 119.362 120.200 -0.014 0.000 2.314 117 E HA 0.553 4.899 4.350 -0.006 0.000 0.272 117 E C -1.991 174.627 176.600 0.030 0.000 0.884 117 E CA -0.533 55.868 56.400 0.001 0.000 0.753 117 E CB 2.298 31.994 29.700 -0.005 0.000 1.213 117 E HN -0.051 nan 8.360 nan 0.000 0.432 118 V N 3.585 123.540 119.914 0.068 0.000 2.588 118 V HA 0.331 4.448 4.120 -0.006 0.000 0.304 118 V C -0.771 175.365 176.094 0.071 0.000 1.042 118 V CA -0.706 61.636 62.300 0.070 0.000 0.877 118 V CB 1.813 33.695 31.823 0.098 0.000 0.996 118 V HN 0.688 nan 8.190 nan 0.000 0.425 119 Q N 2.941 122.757 119.800 0.026 0.000 2.312 119 Q HA 0.719 5.055 4.340 -0.006 0.000 0.263 119 Q C -1.295 174.666 176.000 -0.065 0.000 0.995 119 Q CA -0.735 55.064 55.803 -0.007 0.000 0.853 119 Q CB 2.873 31.604 28.738 -0.012 0.000 1.300 119 Q HN 0.567 nan 8.270 nan 0.000 0.448 120 V N 2.581 122.406 119.914 -0.147 0.000 2.325 120 V HA 0.296 4.412 4.120 -0.006 0.000 0.280 120 V C -0.476 175.373 176.094 -0.409 0.000 1.016 120 V CA -0.736 61.368 62.300 -0.327 0.000 0.818 120 V CB 1.169 32.709 31.823 -0.471 0.000 1.019 120 V HN 0.602 nan 8.190 nan 0.000 0.434 121 K N 4.833 125.043 120.400 -0.316 0.000 2.264 121 K HA 0.561 4.877 4.320 -0.006 0.000 0.277 121 K C -1.267 175.213 176.600 -0.200 0.000 1.067 121 K CA -0.411 55.771 56.287 -0.176 0.000 0.900 121 K CB 0.576 33.050 32.500 -0.044 0.000 1.124 121 K HN 0.448 nan 8.250 nan 0.000 0.469 122 F N 1.631 121.651 119.950 0.116 0.000 2.404 122 F HA 0.320 4.843 4.527 -0.007 0.000 0.339 122 F C 0.358 176.440 175.800 0.471 0.000 1.105 122 F CA -0.374 57.786 58.000 0.268 0.000 1.087 122 F CB 1.978 41.005 39.000 0.045 0.000 1.143 122 F HN 0.335 nan 8.300 nan 0.000 0.491 123 S N 3.439 119.565 115.700 0.710 0.000 2.542 123 S HA 0.842 5.308 4.470 -0.006 0.000 0.293 123 S C -1.549 173.159 174.600 0.180 0.000 1.089 123 S CA -0.637 57.833 58.200 0.450 0.000 0.961 123 S CB 2.179 65.505 63.200 0.210 0.000 1.062 123 S HN 0.506 nan 8.310 nan 0.000 0.483 124 L N 1.962 123.072 121.223 -0.188 0.000 2.612 124 L HA 0.673 5.009 4.340 -0.006 0.000 0.256 124 L C -1.883 174.787 176.870 -0.334 0.000 0.949 124 L CA -0.427 54.102 54.840 -0.519 0.000 0.867 124 L CB 1.825 42.997 42.059 -1.478 0.000 1.417 124 L HN 0.486 nan 8.230 nan 0.000 0.414 125 V N 2.481 122.242 119.914 -0.254 0.000 2.384 125 V HA 0.538 4.654 4.120 -0.006 0.000 0.287 125 V C -0.053 175.943 176.094 -0.164 0.000 1.020 125 V CA -0.435 61.765 62.300 -0.167 0.000 0.850 125 V CB 1.653 33.413 31.823 -0.105 0.000 0.987 125 V HN 0.784 nan 8.190 nan 0.000 0.436 126 S N 5.158 120.777 115.700 -0.136 0.000 2.399 126 S HA 0.329 4.795 4.470 -0.006 0.000 0.301 126 S C 0.207 174.774 174.600 -0.055 0.000 1.093 126 S CA -0.745 57.398 58.200 -0.095 0.000 1.077 126 S CB -0.322 62.830 63.200 -0.079 0.000 0.980 126 S HN 0.807 nan 8.310 nan 0.000 0.494 127 N N 3.529 122.207 118.700 -0.037 0.000 2.416 127 N HA 0.084 4.820 4.740 -0.006 0.000 0.246 127 N C -0.354 175.161 175.510 0.009 0.000 1.260 127 N CA -0.142 52.898 53.050 -0.017 0.000 0.897 127 N CB 0.258 38.739 38.487 -0.010 0.000 1.110 127 N HN 0.677 nan 8.380 nan 0.000 0.439 128 D N -0.334 120.072 120.400 0.010 0.000 2.488 128 D HA 0.240 4.877 4.640 -0.006 0.000 0.238 128 D C 1.225 177.552 176.300 0.045 0.000 1.138 128 D CA 1.463 55.478 54.000 0.026 0.000 0.873 128 D CB 0.090 40.901 40.800 0.018 0.000 1.183 128 D HN 0.682 nan 8.370 nan 0.000 0.458 129 G N 2.524 111.365 108.800 0.068 0.000 2.205 129 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.261 129 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.261 129 G C 0.604 175.562 174.900 0.098 0.000 0.980 129 G CA 0.400 45.547 45.100 0.080 0.000 0.632 129 G HN 0.725 nan 8.290 nan 0.000 0.533 130 T N 1.830 116.449 114.554 0.108 0.000 2.792 130 T HA 0.318 4.664 4.350 -0.006 0.000 0.286 130 T C 1.068 175.899 174.700 0.218 0.000 0.970 130 T CA 1.006 63.178 62.100 0.121 0.000 1.187 130 T CB 0.192 69.109 68.868 0.081 0.000 0.915 130 T HN 0.597 nan 8.240 nan 0.000 0.529 131 N N 1.984 120.784 118.700 0.168 0.000 2.708 131 N HA -0.234 4.502 4.740 -0.006 0.000 0.251 131 N C 1.123 176.691 175.510 0.097 0.000 1.123 131 N CA 1.844 55.008 53.050 0.191 0.000 0.739 131 N CB -1.380 37.291 38.487 0.305 0.000 1.113 131 N HN 1.167 nan 8.380 nan 0.000 0.561 132 G N -2.612 106.224 108.800 0.060 0.000 2.175 132 G HA2 -0.359 3.597 3.960 -0.006 0.000 0.244 132 G HA3 -0.359 3.597 3.960 -0.006 0.000 0.244 132 G C -0.106 174.736 174.900 -0.097 0.000 0.982 132 G CA 0.260 45.346 45.100 -0.024 0.000 0.641 132 G HN 0.435 nan 8.290 nan 0.000 0.527 133 Y N 1.715 122.023 120.300 0.013 0.000 2.393 133 Y HA 0.453 5.000 4.550 -0.005 0.000 0.338 133 Y C -1.717 174.144 175.900 -0.064 0.000 1.029 133 Y CA -1.950 56.127 58.100 -0.040 0.000 1.239 133 Y CB 0.850 39.306 38.460 -0.007 0.000 1.170 133 Y HN 0.003 nan 8.280 nan 0.000 0.515 134 P HA 0.208 nan 4.420 nan 0.000 0.268 134 P C 0.201 177.504 177.300 0.005 0.000 1.205 134 P CA 0.243 63.318 63.100 -0.043 0.000 0.771 134 P CB 1.154 32.753 31.700 -0.169 0.000 0.858 135 G N 1.527 110.330 108.800 0.005 0.000 2.694 135 G HA2 0.421 4.377 3.960 -0.006 0.000 0.246 135 G HA3 0.421 4.377 3.960 -0.006 0.000 0.246 135 G C -1.180 173.712 174.900 -0.015 0.000 1.205 135 G CA -0.795 44.298 45.100 -0.012 0.000 0.891 135 G HN 0.538 nan 8.290 nan 0.000 0.515 136 K N -0.541 119.846 120.400 -0.023 0.000 2.180 136 K HA 0.587 4.903 4.320 -0.006 0.000 0.251 136 K C -0.638 175.923 176.600 -0.066 0.000 1.014 136 K CA -0.200 56.066 56.287 -0.036 0.000 0.913 136 K CB 1.252 33.730 32.500 -0.037 0.000 1.008 136 K HN 0.313 nan 8.250 nan 0.000 0.490 137 I N 1.745 122.261 120.570 -0.089 0.000 2.382 137 I HA 0.145 4.311 4.170 -0.006 0.000 0.286 137 I C -0.502 175.528 176.117 -0.145 0.000 1.002 137 I CA -0.779 60.430 61.300 -0.151 0.000 1.135 137 I CB 1.751 39.632 38.000 -0.198 0.000 1.288 137 I HN 0.630 nan 8.210 nan 0.000 0.448 138 E N 7.835 127.953 120.200 -0.137 0.000 2.089 138 E HA 0.480 4.826 4.350 -0.006 0.000 0.284 138 E C -0.843 175.703 176.600 -0.090 0.000 1.023 138 E CA -0.325 56.017 56.400 -0.095 0.000 0.819 138 E CB 1.346 31.012 29.700 -0.057 0.000 1.076 138 E HN 0.500 nan 8.360 nan 0.000 0.396 139 M N 1.678 121.251 119.600 -0.045 0.000 2.578 139 M HA 0.398 4.874 4.480 -0.006 0.000 0.321 139 M C -0.227 176.209 176.300 0.227 0.000 1.182 139 M CA -0.773 54.578 55.300 0.085 0.000 0.965 139 M CB 2.180 34.900 32.600 0.200 0.000 1.694 139 M HN 0.435 nan 8.290 nan 0.000 0.461 140 S N 0.760 116.646 115.700 0.311 0.000 2.536 140 S HA 0.822 5.288 4.470 -0.006 0.000 0.271 140 S C -1.394 173.374 174.600 0.280 0.000 1.134 140 S CA -0.800 57.611 58.200 0.352 0.000 0.897 140 S CB 1.803 65.131 63.200 0.213 0.000 1.094 140 S HN 0.473 nan 8.310 nan 0.000 0.473 141 V N 2.367 122.413 119.914 0.220 0.000 2.525 141 V HA 0.583 4.699 4.120 -0.006 0.000 0.299 141 V C -0.434 175.608 176.094 -0.085 0.000 1.034 141 V CA -0.447 61.798 62.300 -0.092 0.000 0.863 141 V CB 1.897 33.538 31.823 -0.303 0.000 0.999 141 V HN 1.035 nan 8.190 nan 0.000 0.423 142 T N 4.449 118.879 114.554 -0.206 0.000 2.758 142 T HA 0.473 4.819 4.350 -0.006 0.000 0.285 142 T C -0.508 174.027 174.700 -0.274 0.000 0.981 142 T CA -0.357 61.659 62.100 -0.140 0.000 0.965 142 T CB 0.260 69.116 68.868 -0.021 0.000 0.927 142 T HN 0.571 nan 8.240 nan 0.000 0.448 143 H N 2.238 121.229 119.070 -0.133 0.000 2.488 143 H HA 0.550 5.102 4.556 -0.006 0.000 0.322 143 H C 0.129 175.378 175.328 -0.131 0.000 1.078 143 H CA -0.366 55.573 56.048 -0.182 0.000 1.260 143 H CB 1.482 30.773 29.762 -0.786 0.000 1.425 143 H HN 0.704 nan 8.280 nan 0.000 0.471 144 S N 3.143 118.978 115.700 0.224 0.000 2.570 144 S HA 0.635 5.101 4.470 -0.006 0.000 0.286 144 S C -1.133 173.732 174.600 0.442 0.000 1.099 144 S CA -0.838 57.496 58.200 0.224 0.000 0.913 144 S CB 2.382 65.656 63.200 0.123 0.000 1.085 144 S HN 0.343 nan 8.310 nan 0.000 0.480 145 F N 2.092 122.142 119.950 0.167 0.000 2.569 145 F HA 0.656 5.179 4.527 -0.007 0.000 0.312 145 F C -1.267 174.599 175.800 0.110 0.000 1.109 145 F CA -0.946 57.152 58.000 0.164 0.000 0.919 145 F CB 1.951 41.027 39.000 0.127 0.000 1.211 145 F HN 0.948 nan 8.300 nan 0.000 0.446 146 D N 1.821 122.000 120.400 -0.368 0.000 2.585 146 D HA 0.265 4.901 4.640 -0.006 0.000 0.254 146 D C -0.038 175.977 176.300 -0.475 0.000 1.067 146 D CA -0.489 53.329 54.000 -0.304 0.000 1.090 146 D CB 0.616 41.333 40.800 -0.139 0.000 1.408 146 D HN 0.310 nan 8.370 nan 0.000 0.554 147 D N -0.818 119.438 120.400 -0.241 0.000 2.350 147 D HA -0.053 4.583 4.640 -0.006 0.000 0.216 147 D C 0.160 176.363 176.300 -0.161 0.000 0.968 147 D CA 0.756 54.646 54.000 -0.184 0.000 0.894 147 D CB -0.003 40.743 40.800 -0.091 0.000 0.909 147 D HN 0.393 nan 8.370 nan 0.000 0.520 148 D N 0.458 120.759 120.400 -0.165 0.000 2.325 148 D HA -0.002 4.635 4.640 -0.006 0.000 0.225 148 D C 0.124 176.362 176.300 -0.103 0.000 1.096 148 D CA -0.100 53.842 54.000 -0.098 0.000 0.844 148 D CB 0.226 40.995 40.800 -0.051 0.000 0.925 148 D HN 0.005 nan 8.370 nan 0.000 0.513 149 N N 1.075 119.647 118.700 -0.214 0.000 2.776 149 N HA -0.160 4.576 4.740 -0.006 0.000 0.250 149 N C -0.573 175.090 175.510 0.255 0.000 1.112 149 N CA 0.744 53.787 53.050 -0.012 0.000 0.733 149 N CB -1.213 37.339 38.487 0.108 0.000 1.097 149 N HN 0.417 nan 8.380 nan 0.000 0.558 150 K N -0.005 120.455 120.400 0.100 0.000 2.213 150 K HA 0.296 4.612 4.320 -0.006 0.000 0.270 150 K C -0.214 176.681 176.600 0.492 0.000 1.002 150 K CA -0.634 55.822 56.287 0.282 0.000 0.868 150 K CB 1.227 33.791 32.500 0.107 0.000 1.093 150 K HN 0.145 nan 8.250 nan 0.000 0.454 151 W N 5.745 127.270 121.300 0.375 0.000 2.294 151 W HA 0.312 4.968 4.660 -0.006 0.000 0.314 151 W C -0.885 175.785 176.519 0.251 0.000 1.044 151 W CA -1.207 56.308 57.345 0.284 0.000 1.284 151 W CB 0.540 29.920 29.460 -0.134 0.000 1.231 151 W HN 0.412 nan 8.180 nan 0.000 0.419 152 K N 6.910 127.423 120.400 0.189 0.000 2.207 152 K HA 0.623 4.940 4.320 -0.006 0.000 0.255 152 K C -1.120 175.408 176.600 -0.120 0.000 0.941 152 K CA -0.636 55.610 56.287 -0.070 0.000 0.825 152 K CB 1.071 33.570 32.500 -0.001 0.000 1.119 152 K HN 0.553 nan 8.250 nan 0.000 0.430 153 I N 3.433 123.848 120.570 -0.259 0.000 2.389 153 I HA 0.238 4.404 4.170 -0.006 0.000 0.288 153 I C -0.878 175.080 176.117 -0.265 0.000 0.999 153 I CA -0.983 60.097 61.300 -0.367 0.000 1.129 153 I CB 1.406 39.139 38.000 -0.445 0.000 1.288 153 I HN 0.632 nan 8.210 nan 0.000 0.444 154 H N 6.188 125.016 119.070 -0.404 0.000 2.646 154 H HA 0.500 5.053 4.556 -0.006 0.000 0.328 154 H C -1.679 173.509 175.328 -0.233 0.000 0.998 154 H CA -0.513 55.408 56.048 -0.212 0.000 1.225 154 H CB 0.812 30.510 29.762 -0.107 0.000 1.457 154 H HN 0.350 nan 8.280 nan 0.000 0.505 155 Y N 2.597 122.629 120.300 -0.448 0.000 2.387 155 Y HA 0.427 4.974 4.550 -0.006 0.000 0.330 155 Y C 0.181 175.941 175.900 -0.235 0.000 1.133 155 Y CA -0.557 57.446 58.100 -0.162 0.000 1.152 155 Y CB 1.499 40.069 38.460 0.183 0.000 1.215 155 Y HN 0.583 nan 8.280 nan 0.000 0.466 156 E N 1.275 121.580 120.200 0.174 0.000 2.356 156 E HA 0.850 5.196 4.350 -0.006 0.000 0.275 156 E C -1.534 175.177 176.600 0.185 0.000 0.904 156 E CA -1.227 55.270 56.400 0.161 0.000 0.757 156 E CB 2.533 32.276 29.700 0.071 0.000 1.232 156 E HN 0.641 nan 8.360 nan 0.000 0.442 157 A N 2.298 125.177 122.820 0.099 0.000 2.594 157 A HA 0.751 5.067 4.320 -0.006 0.000 0.296 157 A C -1.610 175.882 177.584 -0.153 0.000 1.061 157 A CA -0.556 51.375 52.037 -0.177 0.000 0.689 157 A CB 1.082 19.598 19.000 -0.807 0.000 1.280 157 A HN 0.519 nan 8.150 nan 0.000 0.406 158 I N 0.915 121.375 120.570 -0.182 0.000 2.607 158 I HA 0.491 4.657 4.170 -0.006 0.000 0.290 158 I C -0.133 175.896 176.117 -0.148 0.000 1.129 158 I CA -0.504 60.723 61.300 -0.122 0.000 1.042 158 I CB 2.345 40.312 38.000 -0.055 0.000 1.242 158 I HN 0.566 nan 8.210 nan 0.000 0.421 159 S N 2.574 118.197 115.700 -0.128 0.000 2.537 159 S HA 0.342 4.808 4.470 -0.006 0.000 0.301 159 S C 0.192 174.756 174.600 -0.060 0.000 1.092 159 S CA -0.484 57.651 58.200 -0.108 0.000 1.048 159 S CB 1.496 64.628 63.200 -0.113 0.000 1.053 159 S HN 0.599 nan 8.310 nan 0.000 0.501 160 D N 2.291 122.663 120.400 -0.047 0.000 2.317 160 D HA 0.197 4.833 4.640 -0.006 0.000 0.211 160 D C -0.020 176.269 176.300 -0.018 0.000 0.966 160 D CA 1.125 55.109 54.000 -0.027 0.000 0.876 160 D CB 0.272 41.059 40.800 -0.021 0.000 0.927 160 D HN 0.444 nan 8.370 nan 0.000 0.519 161 K N 0.271 120.657 120.400 -0.024 0.000 2.482 161 K HA 0.233 4.549 4.320 -0.006 0.000 0.257 161 K C -1.214 175.370 176.600 -0.026 0.000 0.969 161 K CA -0.901 55.377 56.287 -0.015 0.000 0.842 161 K CB 1.956 34.449 32.500 -0.011 0.000 1.359 161 K HN -0.249 nan 8.250 nan 0.000 0.441 162 D N 1.528 121.918 120.400 -0.016 0.000 2.487 162 D HA 0.052 4.689 4.640 -0.006 0.000 0.243 162 D C 0.096 176.360 176.300 -0.060 0.000 1.154 162 D CA 0.957 54.945 54.000 -0.020 0.000 0.876 162 D CB 1.096 41.897 40.800 0.002 0.000 1.161 162 D HN 0.413 nan 8.370 nan 0.000 0.478 163 T N 0.063 114.592 114.554 -0.043 0.000 2.587 163 T HA 0.608 4.954 4.350 -0.006 0.000 0.282 163 T C -1.419 173.289 174.700 0.013 0.000 1.018 163 T CA -0.459 61.609 62.100 -0.053 0.000 1.120 163 T CB 0.650 69.509 68.868 -0.014 0.000 1.538 163 T HN 0.134 nan 8.240 nan 0.000 0.480 164 V N 0.195 120.165 119.914 0.093 0.000 2.823 164 V HA 0.967 5.083 4.120 -0.006 0.000 0.312 164 V C -1.421 174.800 176.094 0.213 0.000 1.072 164 V CA -0.870 61.509 62.300 0.132 0.000 0.937 164 V CB 1.571 33.464 31.823 0.117 0.000 1.013 164 V HN 0.781 nan 8.190 nan 0.000 0.430 165 F N 3.050 122.943 119.950 -0.094 0.000 2.623 165 F HA 0.727 5.249 4.527 -0.007 0.000 0.323 165 F C -0.635 174.987 175.800 -0.297 0.000 1.158 165 F CA -0.359 57.486 58.000 -0.259 0.000 1.030 165 F CB 2.138 40.892 39.000 -0.411 0.000 1.280 165 F HN 0.806 nan 8.300 nan 0.000 0.474 166 N N 6.134 124.436 118.700 -0.663 0.000 2.926 166 N HA 0.256 4.992 4.740 -0.006 0.000 0.201 166 N C -3.316 171.890 175.510 -0.507 0.000 1.419 166 N CA -0.978 51.820 53.050 -0.420 0.000 0.838 166 N CB 1.466 39.862 38.487 -0.151 0.000 1.534 166 N HN 0.157 nan 8.380 nan 0.000 0.569 167 P HA 0.395 nan 4.420 nan 0.000 0.279 167 P C -0.424 176.589 177.300 -0.478 0.000 1.276 167 P CA -0.117 62.618 63.100 -0.607 0.000 0.801 167 P CB 1.872 33.140 31.700 -0.721 0.000 1.127 168 T N -1.843 112.545 114.554 -0.276 0.000 2.762 168 T HA 0.648 4.994 4.350 -0.006 0.000 0.301 168 T C -1.056 173.701 174.700 0.094 0.000 1.299 168 T CA -0.689 61.331 62.100 -0.134 0.000 1.005 168 T CB 0.865 69.683 68.868 -0.084 0.000 1.377 168 T HN 0.468 nan 8.240 nan 0.000 0.504 169 G N 0.571 109.493 108.800 0.204 0.000 2.417 169 G HA2 0.443 4.399 3.960 -0.006 0.000 0.320 169 G HA3 0.443 4.399 3.960 -0.006 0.000 0.320 169 G C -0.212 174.783 174.900 0.158 0.000 1.204 169 G CA -0.192 45.069 45.100 0.269 0.000 0.923 169 G HN 0.760 nan 8.290 nan 0.000 0.466 170 H N 3.007 122.114 119.070 0.061 0.000 2.605 170 H HA 0.187 4.739 4.556 -0.007 0.000 0.308 170 H C 0.853 176.144 175.328 -0.061 0.000 1.080 170 H CA -0.191 55.834 56.048 -0.037 0.000 1.119 170 H CB 0.373 30.103 29.762 -0.054 0.000 1.479 170 H HN 0.286 nan 8.280 nan 0.000 0.537 171 V N 1.233 121.173 119.914 0.045 0.000 2.999 171 V HA -0.036 4.081 4.120 -0.006 0.000 0.307 171 V C -0.696 175.268 176.094 -0.217 0.000 1.084 171 V CA 0.300 62.569 62.300 -0.052 0.000 1.155 171 V CB 0.475 32.225 31.823 -0.122 0.000 0.975 171 V HN 0.266 nan 8.190 nan 0.000 0.490 172 Y N 5.139 125.325 120.300 -0.190 0.000 2.376 172 Y HA 0.570 5.116 4.550 -0.006 0.000 0.340 172 Y C -0.202 175.511 175.900 -0.312 0.000 0.965 172 Y CA -0.368 57.640 58.100 -0.153 0.000 1.078 172 Y CB 1.723 40.139 38.460 -0.075 0.000 1.193 172 Y HN 0.562 nan 8.280 nan 0.000 0.452 173 F N 2.160 122.226 119.950 0.193 0.000 2.432 173 F HA 0.459 4.982 4.527 -0.007 0.000 0.329 173 F C 0.153 176.018 175.800 0.108 0.000 1.076 173 F CA -0.704 57.401 58.000 0.174 0.000 1.018 173 F CB 1.401 40.550 39.000 0.249 0.000 1.201 173 F HN 0.416 nan 8.300 nan 0.000 0.489 174 N N 2.549 121.447 118.700 0.330 0.000 2.932 174 N HA 0.145 4.881 4.740 -0.006 0.000 0.242 174 N C -0.292 175.412 175.510 0.323 0.000 1.351 174 N CA -0.132 53.068 53.050 0.249 0.000 0.785 174 N CB 0.527 39.047 38.487 0.055 0.000 1.501 174 N HN 0.616 nan 8.380 nan 0.000 0.584 175 L N 0.990 122.531 121.223 0.529 0.000 2.549 175 L HA 0.018 4.354 4.340 -0.006 0.000 0.229 175 L C 1.472 178.398 176.870 0.093 0.000 1.158 175 L CA 0.407 55.345 54.840 0.162 0.000 0.842 175 L CB -0.214 41.761 42.059 -0.140 0.000 0.952 175 L HN 0.397 nan 8.230 nan 0.000 0.452 176 N N 0.948 119.773 118.700 0.209 0.000 2.396 176 N HA -0.075 4.661 4.740 -0.006 0.000 0.180 176 N C 1.646 177.224 175.510 0.114 0.000 1.028 176 N CA 1.158 54.297 53.050 0.147 0.000 0.893 176 N CB 0.170 38.760 38.487 0.172 0.000 0.967 176 N HN 0.453 nan 8.380 nan 0.000 0.440 177 G N 1.016 109.895 108.800 0.133 0.000 2.155 177 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.257 177 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.257 177 G C -0.334 174.676 174.900 0.183 0.000 0.983 177 G CA 0.538 45.735 45.100 0.162 0.000 0.676 177 G HN 0.476 nan 8.290 nan 0.000 0.528 178 D N -0.865 119.609 120.400 0.123 0.000 2.736 178 D HA 0.637 5.273 4.640 -0.006 0.000 0.243 178 D C 1.058 177.384 176.300 0.043 0.000 1.304 178 D CA 0.316 54.378 54.000 0.104 0.000 0.934 178 D CB 0.992 41.852 40.800 0.101 0.000 1.382 178 D HN 0.421 nan 8.370 nan 0.000 0.571 179 A N 2.568 125.387 122.820 -0.002 0.000 2.076 179 A HA -0.122 4.195 4.320 -0.006 0.000 0.220 179 A C 1.761 179.333 177.584 -0.020 0.000 1.160 179 A CA 1.803 53.788 52.037 -0.086 0.000 0.653 179 A CB -0.316 18.597 19.000 -0.144 0.000 0.801 179 A HN 0.552 nan 8.150 nan 0.000 0.455 180 S N -0.759 114.958 115.700 0.028 0.000 2.603 180 S HA 0.112 4.579 4.470 -0.006 0.000 0.220 180 S C 0.244 174.865 174.600 0.036 0.000 0.967 180 S CA -0.145 58.076 58.200 0.036 0.000 0.920 180 S CB -0.089 63.141 63.200 0.049 0.000 0.773 180 S HN 0.582 nan 8.310 nan 0.000 0.529 181 E N 1.965 122.187 120.200 0.037 0.000 2.158 181 E HA 0.364 4.710 4.350 -0.006 0.000 0.271 181 E C -0.820 175.800 176.600 0.033 0.000 0.911 181 E CA -0.426 56.006 56.400 0.052 0.000 0.767 181 E CB 1.756 31.505 29.700 0.081 0.000 1.120 181 E HN 0.277 nan 8.360 nan 0.000 0.405 182 S N 1.504 117.222 115.700 0.030 0.000 2.572 182 S HA -0.008 4.458 4.470 -0.006 0.000 0.279 182 S C 1.099 175.699 174.600 -0.001 0.000 1.341 182 S CA -0.545 57.656 58.200 0.000 0.000 1.043 182 S CB 0.789 64.003 63.200 0.024 0.000 0.887 182 S HN 0.456 nan 8.310 nan 0.000 0.516 183 V N 2.682 122.543 119.914 -0.088 0.000 3.620 183 V HA 0.159 4.275 4.120 -0.006 0.000 0.286 183 V C 1.642 177.715 176.094 -0.034 0.000 1.288 183 V CA 1.109 63.212 62.300 -0.328 0.000 1.178 183 V CB -1.343 30.111 31.823 -0.616 0.000 0.986 183 V HN 0.982 nan 8.190 nan 0.000 0.431 184 E N 2.670 122.985 120.200 0.192 0.000 2.401 184 E HA -0.253 4.093 4.350 -0.006 0.000 0.199 184 E C 1.515 178.018 176.600 -0.162 0.000 1.023 184 E CA 1.447 57.982 56.400 0.225 0.000 0.859 184 E CB -0.516 29.405 29.700 0.368 0.000 0.780 184 E HN 0.777 nan 8.360 nan 0.000 0.523 185 N N 0.429 119.028 118.700 -0.168 0.000 2.398 185 N HA -0.053 4.683 4.740 -0.006 0.000 0.188 185 N C -0.423 175.142 175.510 0.092 0.000 1.122 185 N CA 0.131 52.957 53.050 -0.373 0.000 0.866 185 N CB -0.244 38.160 38.487 -0.137 0.000 0.970 185 N HN 0.153 nan 8.380 nan 0.000 0.462 186 H N -0.187 118.850 119.070 -0.056 0.000 2.482 186 H HA 0.641 5.194 4.556 -0.006 0.000 0.344 186 H C 0.591 175.922 175.328 0.006 0.000 1.151 186 H CA -0.492 55.549 56.048 -0.012 0.000 1.300 186 H CB 1.081 30.811 29.762 -0.053 0.000 1.494 186 H HN 0.219 nan 8.280 nan 0.000 0.542 187 G N 0.957 109.814 108.800 0.095 0.000 2.367 187 G HA2 0.464 4.420 3.960 -0.006 0.000 0.314 187 G HA3 0.464 4.420 3.960 -0.006 0.000 0.314 187 G C -1.211 173.671 174.900 -0.030 0.000 1.130 187 G CA -0.411 44.752 45.100 0.106 0.000 0.864 187 G HN 0.478 nan 8.290 nan 0.000 0.486 188 L N 1.805 123.009 121.223 -0.032 0.000 2.385 188 L HA 0.800 5.136 4.340 -0.006 0.000 0.273 188 L C -0.060 176.795 176.870 -0.025 0.000 0.990 188 L CA -0.987 53.762 54.840 -0.152 0.000 0.821 188 L CB 1.883 43.629 42.059 -0.522 0.000 1.279 188 L HN 0.735 nan 8.230 nan 0.000 0.412 189 R N 4.402 124.857 120.500 -0.074 0.000 2.534 189 R HA 0.838 5.174 4.340 -0.006 0.000 0.301 189 R C -1.965 174.286 176.300 -0.082 0.000 0.961 189 R CA -0.880 55.206 56.100 -0.024 0.000 0.871 189 R CB 1.773 32.055 30.300 -0.031 0.000 1.170 189 R HN 0.596 nan 8.270 nan 0.000 0.446 190 L N 2.626 123.834 121.223 -0.025 0.000 2.516 190 L HA 0.555 4.891 4.340 -0.006 0.000 0.267 190 L C -0.921 175.942 176.870 -0.011 0.000 0.957 190 L CA -0.284 54.519 54.840 -0.062 0.000 0.860 190 L CB 2.283 44.272 42.059 -0.116 0.000 1.265 190 L HN 0.934 nan 8.230 nan 0.000 0.403 191 A N 4.545 127.346 122.820 -0.031 0.000 3.051 191 A HA 0.740 5.056 4.320 -0.006 0.000 0.257 191 A C 0.235 177.841 177.584 0.037 0.000 1.785 191 A CA 0.474 52.508 52.037 -0.005 0.000 1.420 191 A CB -1.024 17.957 19.000 -0.032 0.000 1.063 191 A HN 1.085 nan 8.150 nan 0.000 0.630 192 A N -0.280 122.586 122.820 0.076 0.000 2.427 192 A HA 0.634 4.950 4.320 -0.006 0.000 0.298 192 A C 0.554 178.223 177.584 0.141 0.000 1.036 192 A CA -0.249 51.871 52.037 0.138 0.000 0.701 192 A CB 1.035 20.183 19.000 0.247 0.000 1.250 192 A HN 0.345 nan 8.150 nan 0.000 0.412 193 S N 0.748 116.514 115.700 0.109 0.000 2.524 193 S HA 0.210 4.677 4.470 -0.006 0.000 0.215 193 S C 0.715 175.367 174.600 0.087 0.000 0.986 193 S CA 0.297 58.543 58.200 0.077 0.000 0.911 193 S CB 0.088 63.316 63.200 0.048 0.000 0.805 193 S HN 0.715 nan 8.310 nan 0.000 0.501 194 R N 0.160 120.737 120.500 0.129 0.000 2.808 194 R HA 0.668 5.005 4.340 -0.006 0.000 0.272 194 R C -1.174 175.237 176.300 0.185 0.000 0.995 194 R CA -0.808 55.374 56.100 0.137 0.000 0.917 194 R CB 1.841 32.202 30.300 0.102 0.000 1.217 194 R HN 0.310 nan 8.270 nan 0.000 0.471 195 F N -1.738 118.124 119.950 -0.148 0.000 2.664 195 F HA 0.746 5.270 4.527 -0.006 0.000 0.317 195 F C -1.437 174.240 175.800 -0.205 0.000 1.108 195 F CA -1.394 56.402 58.000 -0.339 0.000 0.957 195 F CB 1.463 39.976 39.000 -0.811 0.000 1.365 195 F HN 0.114 nan 8.300 nan 0.000 0.475 196 V N 3.081 122.673 119.914 -0.537 0.000 2.334 196 V HA 0.397 4.513 4.120 -0.006 0.000 0.281 196 V C -2.283 173.389 176.094 -0.702 0.000 1.016 196 V CA -1.813 60.196 62.300 -0.484 0.000 0.832 196 V CB 0.911 32.596 31.823 -0.231 0.000 0.999 196 V HN 0.519 nan 8.190 nan 0.000 0.439 197 P HA 0.377 nan 4.420 nan 0.000 0.277 197 P C -0.710 176.458 177.300 -0.220 0.000 1.240 197 P CA -0.299 62.490 63.100 -0.519 0.000 0.798 197 P CB 1.080 32.571 31.700 -0.348 0.000 0.979 198 L N 1.955 123.112 121.223 -0.109 0.000 2.360 198 L HA 0.355 4.691 4.340 -0.006 0.000 0.271 198 L C 2.053 178.891 176.870 -0.054 0.000 1.057 198 L CA -0.646 54.134 54.840 -0.100 0.000 0.803 198 L CB 0.954 42.937 42.059 -0.128 0.000 1.207 198 L HN 0.431 nan 8.230 nan 0.000 0.445 199 K N 0.516 120.883 120.400 -0.055 0.000 2.057 199 K HA -0.115 4.201 4.320 -0.006 0.000 0.206 199 K C -0.171 176.421 176.600 -0.014 0.000 1.050 199 K CA 1.849 58.117 56.287 -0.033 0.000 0.935 199 K CB 0.288 32.767 32.500 -0.035 0.000 0.715 199 K HN 0.925 nan 8.250 nan 0.000 0.439 200 D N -3.252 117.138 120.400 -0.017 0.000 3.213 200 D HA -0.155 4.481 4.640 -0.006 0.000 0.357 200 D C 0.279 176.575 176.300 -0.006 0.000 1.446 200 D CA -0.498 53.501 54.000 -0.002 0.000 0.893 200 D CB -0.126 40.673 40.800 -0.001 0.000 1.466 200 D HN 0.043 nan 8.370 nan 0.000 0.541 201 Q N -0.243 119.560 119.800 0.004 0.000 2.297 201 Q HA -0.158 4.178 4.340 -0.006 0.000 0.208 201 Q C 1.146 177.139 176.000 -0.013 0.000 0.981 201 Q CA 2.258 58.063 55.803 0.004 0.000 0.876 201 Q CB -0.785 27.964 28.738 0.017 0.000 0.921 201 Q HN 0.628 nan 8.270 nan 0.000 0.446 202 T N -2.376 112.165 114.554 -0.021 0.000 3.085 202 T HA 0.005 4.351 4.350 -0.006 0.000 0.263 202 T C 0.245 174.910 174.700 -0.058 0.000 1.127 202 T CA 0.751 62.831 62.100 -0.033 0.000 1.103 202 T CB -0.162 68.688 68.868 -0.029 0.000 0.921 202 T HN 0.628 nan 8.240 nan 0.000 0.510 203 E N 0.350 120.511 120.200 -0.065 0.000 3.413 203 E HA -0.182 4.164 4.350 -0.006 0.000 0.300 203 E C 0.240 176.773 176.600 -0.111 0.000 0.891 203 E CA 0.576 56.915 56.400 -0.102 0.000 1.050 203 E CB -2.376 27.245 29.700 -0.132 0.000 1.534 203 E HN 0.914 nan 8.360 nan 0.000 0.436 204 I N -1.770 118.750 120.570 -0.084 0.000 2.823 204 I HA 0.304 4.470 4.170 -0.006 0.000 0.290 204 I C 1.216 177.282 176.117 -0.085 0.000 1.091 204 I CA -1.152 60.100 61.300 -0.080 0.000 1.365 204 I CB 0.565 38.529 38.000 -0.059 0.000 1.427 204 I HN -0.105 nan 8.210 nan 0.000 0.583 205 V N 2.256 122.119 119.914 -0.085 0.000 2.843 205 V HA 0.182 4.298 4.120 -0.006 0.000 0.305 205 V C 1.450 177.498 176.094 -0.076 0.000 1.065 205 V CA -0.169 62.075 62.300 -0.093 0.000 1.116 205 V CB 0.812 32.580 31.823 -0.092 0.000 0.968 205 V HN 1.002 nan 8.190 nan 0.000 0.487 206 R N 2.764 123.212 120.500 -0.086 0.000 2.092 206 R HA 0.161 4.497 4.340 -0.006 0.000 0.231 206 R C 1.655 177.924 176.300 -0.052 0.000 1.119 206 R CA 1.774 57.835 56.100 -0.064 0.000 0.970 206 R CB -0.295 29.964 30.300 -0.068 0.000 0.864 206 R HN 1.387 nan 8.270 nan 0.000 0.440 207 G N -0.117 108.648 108.800 -0.059 0.000 2.367 207 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.181 207 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.181 207 G C -0.699 174.176 174.900 -0.041 0.000 1.000 207 G CA 0.066 45.140 45.100 -0.043 0.000 0.693 207 G HN 0.535 nan 8.290 nan 0.000 0.480 208 D N 0.123 120.491 120.400 -0.052 0.000 2.414 208 D HA 0.684 5.321 4.640 -0.006 0.000 0.241 208 D C -0.365 175.897 176.300 -0.063 0.000 1.008 208 D CA -0.937 53.037 54.000 -0.043 0.000 1.001 208 D CB 1.816 42.600 40.800 -0.027 0.000 1.277 208 D HN 0.214 nan 8.370 nan 0.000 0.538 209 I N 0.299 120.848 120.570 -0.036 0.000 2.406 209 I HA 0.341 4.507 4.170 -0.006 0.000 0.290 209 I C -0.553 175.577 176.117 0.022 0.000 0.999 209 I CA -0.988 60.297 61.300 -0.025 0.000 1.124 209 I CB 2.089 40.085 38.000 -0.005 0.000 1.289 209 I HN 0.091 nan 8.210 nan 0.000 0.441 210 V N 4.790 124.751 119.914 0.077 0.000 2.680 210 V HA 0.274 4.391 4.120 -0.006 0.000 0.309 210 V C -0.297 175.899 176.094 0.170 0.000 1.052 210 V CA -0.760 61.623 62.300 0.139 0.000 0.908 210 V CB 2.201 34.161 31.823 0.228 0.000 1.001 210 V HN 0.682 nan 8.190 nan 0.000 0.431 211 D N 3.540 123.994 120.400 0.091 0.000 2.348 211 D HA 0.210 4.846 4.640 -0.006 0.000 0.253 211 D C 0.572 176.877 176.300 0.009 0.000 1.161 211 D CA -0.133 53.897 54.000 0.051 0.000 0.876 211 D CB 1.356 42.172 40.800 0.028 0.000 1.160 211 D HN 0.623 nan 8.370 nan 0.000 0.459 212 I N 0.225 120.776 120.570 -0.033 0.000 3.974 212 I HA 0.226 4.392 4.170 -0.006 0.000 0.334 212 I C 0.404 176.463 176.117 -0.097 0.000 1.437 212 I CA -0.780 60.444 61.300 -0.126 0.000 1.113 212 I CB 0.169 38.009 38.000 -0.268 0.000 1.063 212 I HN -0.074 nan 8.210 nan 0.000 0.400 213 K N 3.205 123.573 120.400 -0.053 0.000 2.489 213 K HA 0.055 4.371 4.320 -0.006 0.000 0.278 213 K C 0.103 176.659 176.600 -0.074 0.000 1.000 213 K CA 0.222 56.476 56.287 -0.055 0.000 1.012 213 K CB 0.018 32.498 32.500 -0.032 0.000 0.903 213 K HN 0.386 nan 8.250 nan 0.000 0.485 214 N N -0.233 118.412 118.700 -0.092 0.000 2.782 214 N HA -0.171 4.566 4.740 -0.006 0.000 0.251 214 N C 0.066 175.508 175.510 -0.113 0.000 1.101 214 N CA 1.679 54.670 53.050 -0.098 0.000 0.764 214 N CB -1.716 36.729 38.487 -0.069 0.000 1.122 214 N HN 0.864 nan 8.380 nan 0.000 0.561 215 T N -3.799 110.669 114.554 -0.143 0.000 2.870 215 T HA 0.392 4.738 4.350 -0.006 0.000 0.277 215 T C 0.769 175.345 174.700 -0.206 0.000 1.000 215 T CA -0.586 61.424 62.100 -0.150 0.000 0.982 215 T CB 1.588 70.360 68.868 -0.160 0.000 1.249 215 T HN -0.200 nan 8.240 nan 0.000 0.589 216 D N -0.073 120.212 120.400 -0.190 0.000 2.350 216 D HA 0.040 4.676 4.640 -0.006 0.000 0.216 216 D C 1.489 177.596 176.300 -0.323 0.000 0.968 216 D CA 0.601 54.459 54.000 -0.237 0.000 0.894 216 D CB -0.025 40.691 40.800 -0.139 0.000 0.909 216 D HN 0.409 nan 8.370 nan 0.000 0.520 217 L N 0.219 121.284 121.223 -0.262 0.000 2.607 217 L HA 0.084 4.420 4.340 -0.006 0.000 0.228 217 L C 0.586 177.371 176.870 -0.143 0.000 1.123 217 L CA -0.166 54.592 54.840 -0.136 0.000 0.890 217 L CB 0.330 42.278 42.059 -0.187 0.000 1.103 217 L HN -0.235 nan 8.230 nan 0.000 0.468 218 D N 0.122 120.319 120.400 -0.338 0.000 2.352 218 D HA 0.050 4.687 4.640 -0.006 0.000 0.245 218 D C 0.005 176.039 176.300 -0.443 0.000 1.224 218 D CA 0.028 53.876 54.000 -0.254 0.000 0.879 218 D CB 0.500 41.178 40.800 -0.203 0.000 1.057 218 D HN 0.004 nan 8.370 nan 0.000 0.491 219 F N 2.377 122.265 119.950 -0.104 0.000 2.735 219 F HA 0.297 4.820 4.527 -0.007 0.000 0.304 219 F C 2.012 177.756 175.800 -0.092 0.000 1.119 219 F CA -0.519 57.411 58.000 -0.116 0.000 1.280 219 F CB 0.371 39.273 39.000 -0.164 0.000 0.994 219 F HN 0.225 nan 8.300 nan 0.000 0.520 220 R N 0.094 120.617 120.500 0.038 0.000 2.127 220 R HA -0.099 4.237 4.340 -0.006 0.000 0.238 220 R C 0.566 176.868 176.300 0.003 0.000 1.134 220 R CA 1.105 57.214 56.100 0.016 0.000 0.975 220 R CB -0.034 30.264 30.300 -0.003 0.000 0.865 220 R HN 0.331 nan 8.270 nan 0.000 0.447 221 Q N 0.678 120.472 119.800 -0.009 0.000 2.316 221 Q HA 0.109 4.445 4.340 -0.006 0.000 0.264 221 Q C -0.940 175.070 176.000 0.015 0.000 0.987 221 Q CA -0.361 55.436 55.803 -0.009 0.000 0.852 221 Q CB 2.101 30.822 28.738 -0.029 0.000 1.287 221 Q HN 0.136 nan 8.270 nan 0.000 0.448 222 E N 3.539 123.761 120.200 0.037 0.000 2.529 222 E HA -0.083 4.263 4.350 -0.006 0.000 0.259 222 E C -0.846 175.800 176.600 0.076 0.000 0.966 222 E CA 0.705 57.152 56.400 0.078 0.000 0.937 222 E CB 0.491 30.230 29.700 0.064 0.000 0.923 222 E HN 0.438 nan 8.360 nan 0.000 0.468 223 K N 3.193 123.687 120.400 0.157 0.000 2.533 223 K HA 0.287 4.603 4.320 -0.006 0.000 0.272 223 K C -0.770 175.928 176.600 0.164 0.000 0.985 223 K CA -1.094 55.239 56.287 0.078 0.000 0.876 223 K CB 1.139 33.585 32.500 -0.090 0.000 1.452 223 K HN 0.272 nan 8.250 nan 0.000 0.439 224 Q N 1.356 121.186 119.800 0.051 0.000 2.394 224 Q HA 0.115 4.452 4.340 -0.006 0.000 0.248 224 Q C 1.104 177.150 176.000 0.078 0.000 0.992 224 Q CA 0.092 55.931 55.803 0.059 0.000 0.888 224 Q CB 0.969 29.746 28.738 0.066 0.000 1.257 224 Q HN 0.677 nan 8.270 nan 0.000 0.462 225 L N 1.203 122.382 121.223 -0.073 0.000 2.275 225 L HA -0.215 4.121 4.340 -0.006 0.000 0.215 225 L C 2.289 178.848 176.870 -0.519 0.000 1.119 225 L CA 1.234 55.848 54.840 -0.377 0.000 0.790 225 L CB -0.338 41.360 42.059 -0.602 0.000 0.919 225 L HN 0.693 nan 8.230 nan 0.000 0.443 226 S N -0.513 115.110 115.700 -0.129 0.000 2.402 226 S HA -0.243 4.224 4.470 -0.006 0.000 0.233 226 S C 1.565 176.177 174.600 0.020 0.000 1.030 226 S CA 1.777 60.020 58.200 0.073 0.000 1.003 226 S CB -0.801 62.551 63.200 0.254 0.000 0.813 226 S HN 0.515 nan 8.310 nan 0.000 0.477 227 N N 2.449 121.133 118.700 -0.027 0.000 2.166 227 N HA 0.065 4.801 4.740 -0.006 0.000 0.186 227 N C 1.932 177.403 175.510 -0.064 0.000 1.019 227 N CA 1.307 54.326 53.050 -0.050 0.000 0.856 227 N CB -0.468 37.947 38.487 -0.120 0.000 0.993 227 N HN 0.609 nan 8.380 nan 0.000 0.426 228 A N 0.280 123.041 122.820 -0.099 0.000 1.898 228 A HA 0.025 4.342 4.320 -0.006 0.000 0.214 228 A C 1.814 179.396 177.584 -0.002 0.000 1.183 228 A CA 0.749 52.740 52.037 -0.077 0.000 0.622 228 A CB -0.807 18.157 19.000 -0.061 0.000 0.824 228 A HN 0.277 nan 8.150 nan 0.000 0.444 229 F N 0.371 120.317 119.950 -0.007 0.000 2.216 229 F HA -0.158 4.365 4.527 -0.007 0.000 0.300 229 F C 1.882 177.727 175.800 0.076 0.000 1.085 229 F CA 0.691 58.678 58.000 -0.022 0.000 1.326 229 F CB -0.116 38.842 39.000 -0.071 0.000 1.027 229 F HN 0.213 nan 8.300 nan 0.000 0.497 230 N N -0.061 118.780 118.700 0.235 0.000 2.412 230 N HA -0.039 4.697 4.740 -0.006 0.000 0.184 230 N C 0.593 176.173 175.510 0.117 0.000 1.101 230 N CA 0.186 53.338 53.050 0.170 0.000 0.881 230 N CB -0.058 38.505 38.487 0.127 0.000 0.969 230 N HN -0.051 nan 8.380 nan 0.000 0.459 231 S N 1.570 117.330 115.700 0.101 0.000 2.560 231 S HA 0.017 4.483 4.470 -0.006 0.000 0.284 231 S C 0.949 175.598 174.600 0.082 0.000 1.327 231 S CA -0.422 57.817 58.200 0.065 0.000 1.055 231 S CB 0.312 63.531 63.200 0.032 0.000 0.868 231 S HN 0.428 nan 8.310 nan 0.000 0.506 232 N N 3.902 122.637 118.700 0.059 0.000 2.238 232 N HA 0.137 4.873 4.740 -0.006 0.000 0.222 232 N C -0.252 175.293 175.510 0.057 0.000 1.133 232 N CA -0.147 52.942 53.050 0.064 0.000 0.854 232 N CB -0.340 38.179 38.487 0.054 0.000 1.041 232 N HN 0.513 nan 8.380 nan 0.000 0.510 233 M N 0.660 120.291 119.600 0.050 0.000 2.249 233 M HA 0.008 4.484 4.480 -0.006 0.000 0.340 233 M C 1.675 178.022 176.300 0.078 0.000 1.166 233 M CA 0.093 55.421 55.300 0.047 0.000 1.115 233 M CB 0.941 33.555 32.600 0.023 0.000 1.606 233 M HN 0.195 nan 8.290 nan 0.000 0.448 234 E N 2.144 122.391 120.200 0.079 0.000 2.108 234 E HA -0.297 4.049 4.350 -0.006 0.000 0.203 234 E C 1.421 178.099 176.600 0.130 0.000 1.022 234 E CA 1.982 58.437 56.400 0.093 0.000 0.823 234 E CB 0.130 29.879 29.700 0.081 0.000 0.744 234 E HN 0.684 nan 8.360 nan 0.000 0.456 235 Q N -0.140 119.757 119.800 0.161 0.000 2.170 235 Q HA -0.094 4.242 4.340 -0.006 0.000 0.203 235 Q C 2.372 178.532 176.000 0.267 0.000 0.976 235 Q CA 0.965 56.910 55.803 0.236 0.000 0.858 235 Q CB -0.125 28.794 28.738 0.302 0.000 0.907 235 Q HN 0.265 nan 8.270 nan 0.000 0.433 236 V N 1.202 121.236 119.914 0.199 0.000 2.407 236 V HA -0.213 3.903 4.120 -0.006 0.000 0.245 236 V C 2.316 178.541 176.094 0.217 0.000 1.041 236 V CA 1.429 63.863 62.300 0.223 0.000 1.040 236 V CB -0.394 31.531 31.823 0.171 0.000 0.671 236 V HN 0.361 nan 8.190 nan 0.000 0.455 237 Q N -0.633 119.268 119.800 0.169 0.000 2.167 237 Q HA -0.203 4.133 4.340 -0.006 0.000 0.202 237 Q C 2.277 178.364 176.000 0.145 0.000 0.970 237 Q CA 1.421 57.312 55.803 0.146 0.000 0.855 237 Q CB -0.330 28.474 28.738 0.109 0.000 0.911 237 Q HN 0.510 nan 8.270 nan 0.000 0.438 238 L N 0.921 122.236 121.223 0.153 0.000 2.012 238 L HA -0.157 4.179 4.340 -0.006 0.000 0.210 238 L C 2.060 179.013 176.870 0.139 0.000 1.073 238 L CA 1.803 56.722 54.840 0.133 0.000 0.748 238 L CB -0.357 41.785 42.059 0.139 0.000 0.891 238 L HN 0.195 nan 8.230 nan 0.000 0.431 239 V N -5.017 115.011 119.914 0.190 0.000 3.578 239 V HA 0.305 4.421 4.120 -0.006 0.000 0.290 239 V C 0.993 177.228 176.094 0.234 0.000 1.376 239 V CA 0.137 62.552 62.300 0.191 0.000 1.083 239 V CB -0.632 31.308 31.823 0.196 0.000 0.911 239 V HN 0.502 nan 8.190 nan 0.000 0.433 240 K N 0.802 121.350 120.400 0.247 0.000 3.125 240 K HA -0.030 4.286 4.320 -0.006 0.000 0.268 240 K C 0.480 177.349 176.600 0.447 0.000 1.078 240 K CA 0.931 57.407 56.287 0.315 0.000 0.775 240 K CB -1.625 31.042 32.500 0.278 0.000 1.253 240 K HN 1.388 nan 8.250 nan 0.000 0.486 241 G N -1.243 107.781 108.800 0.374 0.000 2.384 241 G HA2 0.192 4.148 3.960 -0.006 0.000 0.150 241 G HA3 0.192 4.148 3.960 -0.006 0.000 0.150 241 G C -1.369 173.726 174.900 0.325 0.000 1.269 241 G CA -0.542 44.757 45.100 0.331 0.000 1.094 241 G HN 0.124 nan 8.290 nan 0.000 0.467 242 I N 0.864 121.611 120.570 0.295 0.000 2.569 242 I HA 0.641 4.807 4.170 -0.006 0.000 0.296 242 I C -1.173 175.206 176.117 0.437 0.000 1.028 242 I CA -0.466 61.091 61.300 0.428 0.000 1.082 242 I CB 2.278 40.475 38.000 0.329 0.000 1.264 242 I HN 0.442 nan 8.210 nan 0.000 0.429 243 D N 3.739 124.452 120.400 0.521 0.000 3.602 243 D HA 0.270 4.906 4.640 -0.006 0.000 0.275 243 D C -1.107 175.102 176.300 -0.152 0.000 1.348 243 D CA -0.297 53.846 54.000 0.239 0.000 0.768 243 D CB 0.206 41.092 40.800 0.143 0.000 1.373 243 D HN 0.556 nan 8.370 nan 0.000 0.683 244 H N -0.977 118.233 119.070 0.232 0.000 2.980 244 H HA 0.590 5.142 4.556 -0.006 0.000 0.367 244 H C -2.530 172.877 175.328 0.132 0.000 1.206 244 H CA -1.589 54.515 56.048 0.093 0.000 1.126 244 H CB 1.966 31.744 29.762 0.027 0.000 1.838 244 H HN -0.080 nan 8.280 nan 0.000 0.552 245 P HA 0.213 nan 4.420 nan 0.000 0.292 245 P C -1.087 176.189 177.300 -0.040 0.000 1.287 245 P CA -0.275 62.887 63.100 0.104 0.000 0.800 245 P CB 0.524 32.232 31.700 0.013 0.000 0.945 246 F N 2.093 122.145 119.950 0.171 0.000 2.458 246 F HA 0.387 4.911 4.527 -0.006 0.000 0.336 246 F C 0.366 176.237 175.800 0.118 0.000 1.114 246 F CA -0.706 57.402 58.000 0.179 0.000 0.987 246 F CB 1.125 40.217 39.000 0.154 0.000 1.130 246 F HN -0.014 nan 8.300 nan 0.000 0.458 247 L N 5.104 126.455 121.223 0.214 0.000 2.260 247 L HA 0.351 4.687 4.340 -0.006 0.000 0.289 247 L C -0.287 176.665 176.870 0.138 0.000 1.057 247 L CA -0.543 54.380 54.840 0.140 0.000 0.811 247 L CB 0.456 42.567 42.059 0.087 0.000 1.184 247 L HN 0.458 nan 8.230 nan 0.000 0.429 248 L N 3.284 124.573 121.223 0.108 0.000 2.453 248 L HA 0.022 4.358 4.340 -0.006 0.000 0.272 248 L C 1.050 177.955 176.870 0.059 0.000 1.182 248 L CA -0.230 54.657 54.840 0.078 0.000 0.858 248 L CB 0.513 42.602 42.059 0.050 0.000 1.120 248 L HN 0.609 nan 8.230 nan 0.000 0.474 249 D N 1.035 121.465 120.400 0.050 0.000 2.149 249 D HA -0.067 4.569 4.640 -0.006 0.000 0.201 249 D C 0.489 176.805 176.300 0.026 0.000 0.972 249 D CA 1.421 55.444 54.000 0.038 0.000 0.835 249 D CB 0.246 41.065 40.800 0.032 0.000 0.966 249 D HN 0.527 nan 8.370 nan 0.000 0.476 250 Q N 0.084 119.896 119.800 0.020 0.000 2.321 250 Q HA 0.439 4.775 4.340 -0.006 0.000 0.270 250 Q C -0.758 175.251 176.000 0.015 0.000 1.032 250 Q CA -0.379 55.432 55.803 0.015 0.000 0.784 250 Q CB 2.567 31.310 28.738 0.009 0.000 1.264 250 Q HN 0.010 nan 8.270 nan 0.000 0.448 251 L N 1.359 122.592 121.223 0.017 0.000 2.399 251 L HA 0.897 5.234 4.340 -0.006 0.000 0.265 251 L C 0.439 177.320 176.870 0.018 0.000 1.089 251 L CA -0.673 54.178 54.840 0.017 0.000 0.802 251 L CB 1.186 43.255 42.059 0.018 0.000 1.180 251 L HN 0.833 nan 8.230 nan 0.000 0.454 252 G N 0.888 109.701 108.800 0.022 0.000 2.521 252 G HA2 0.003 3.959 3.960 -0.006 0.000 0.589 252 G HA3 0.003 3.959 3.960 -0.006 0.000 0.589 252 G C -0.473 174.457 174.900 0.049 0.000 1.501 252 G CA -0.812 44.304 45.100 0.027 0.000 0.887 252 G HN 0.426 nan 8.290 nan 0.000 0.654 253 L N 1.326 122.576 121.223 0.046 0.000 2.275 253 L HA 0.088 4.425 4.340 -0.006 0.000 0.215 253 L C 2.571 179.511 176.870 0.117 0.000 1.119 253 L CA 2.670 57.552 54.840 0.070 0.000 0.790 253 L CB -0.306 41.765 42.059 0.020 0.000 0.919 253 L HN 0.784 nan 8.230 nan 0.000 0.443 254 D N -0.874 119.576 120.400 0.082 0.000 2.312 254 D HA -0.174 4.462 4.640 -0.006 0.000 0.211 254 D C 0.971 177.385 176.300 0.190 0.000 0.964 254 D CA 0.291 54.342 54.000 0.084 0.000 0.877 254 D CB -0.018 40.802 40.800 0.034 0.000 0.924 254 D HN 0.301 nan 8.370 nan 0.000 0.515 255 K N 1.034 121.549 120.400 0.192 0.000 2.156 255 K HA 0.111 4.428 4.320 -0.006 0.000 0.271 255 K C -0.448 176.165 176.600 0.021 0.000 0.995 255 K CA -0.612 55.750 56.287 0.125 0.000 0.890 255 K CB 1.511 34.031 32.500 0.033 0.000 1.073 255 K HN -0.180 nan 8.250 nan 0.000 0.454 256 E N 3.723 123.839 120.200 -0.141 0.000 2.104 256 E HA -0.042 4.304 4.350 -0.006 0.000 0.278 256 E C 0.273 176.626 176.600 -0.411 0.000 1.127 256 E CA -0.193 55.829 56.400 -0.630 0.000 0.897 256 E CB 0.696 30.143 29.700 -0.421 0.000 1.043 256 E HN 0.555 nan 8.360 nan 0.000 0.410 257 Q N 2.208 121.741 119.800 -0.446 0.000 2.212 257 Q HA 0.095 4.431 4.340 -0.006 0.000 0.199 257 Q C 0.146 175.995 176.000 -0.252 0.000 0.950 257 Q CA 0.760 56.409 55.803 -0.257 0.000 0.863 257 Q CB 0.566 29.192 28.738 -0.186 0.000 0.944 257 Q HN 0.499 nan 8.270 nan 0.000 0.465 258 A N 0.469 123.066 122.820 -0.372 0.000 2.587 258 A HA 0.733 5.049 4.320 -0.006 0.000 0.293 258 A C -1.163 176.161 177.584 -0.434 0.000 1.087 258 A CA -0.685 51.129 52.037 -0.371 0.000 0.692 258 A CB 2.023 20.755 19.000 -0.447 0.000 1.291 258 A HN 0.090 nan 8.150 nan 0.000 0.407 259 R N 1.068 121.354 120.500 -0.356 0.000 2.522 259 R HA 0.572 4.908 4.340 -0.006 0.000 0.283 259 R C -2.472 173.663 176.300 -0.275 0.000 1.074 259 R CA -0.595 55.317 56.100 -0.314 0.000 0.925 259 R CB 1.442 31.610 30.300 -0.220 0.000 1.205 259 R HN 0.740 nan 8.270 nan 0.000 0.436 260 L N 3.445 124.492 121.223 -0.294 0.000 2.305 260 L HA 0.560 4.896 4.340 -0.006 0.000 0.284 260 L C -1.288 175.457 176.870 -0.208 0.000 1.013 260 L CA 0.182 54.915 54.840 -0.179 0.000 0.819 260 L CB 2.144 44.148 42.059 -0.093 0.000 1.227 260 L HN 0.653 nan 8.230 nan 0.000 0.417 261 T N 5.484 119.876 114.554 -0.270 0.000 2.893 261 T HA 0.701 5.047 4.350 -0.006 0.000 0.291 261 T C -1.501 172.780 174.700 -0.699 0.000 1.028 261 T CA -0.395 61.441 62.100 -0.439 0.000 0.995 261 T CB 1.708 70.292 68.868 -0.473 0.000 1.051 261 T HN 0.492 nan 8.240 nan 0.000 0.470 262 L N 3.349 124.228 121.223 -0.574 0.000 2.491 262 L HA 0.450 4.786 4.340 -0.006 0.000 0.267 262 L C -0.133 176.662 176.870 -0.126 0.000 0.971 262 L CA 0.083 54.668 54.840 -0.425 0.000 0.857 262 L CB 0.628 42.361 42.059 -0.543 0.000 1.226 262 L HN 0.703 nan 8.230 nan 0.000 0.408 263 D N 2.085 122.616 120.400 0.218 0.000 3.771 263 D HA -0.287 4.349 4.640 -0.006 0.000 0.145 263 D C -0.006 176.324 176.300 0.049 0.000 0.892 263 D CA 1.936 56.041 54.000 0.176 0.000 1.080 263 D CB -0.152 40.730 40.800 0.136 0.000 0.498 263 D HN 0.726 nan 8.370 nan 0.000 0.499 264 D N 0.738 121.163 120.400 0.042 0.000 2.339 264 D HA 0.096 4.732 4.640 -0.006 0.000 0.217 264 D C 0.075 176.359 176.300 -0.028 0.000 1.050 264 D CA 0.625 54.637 54.000 0.020 0.000 0.856 264 D CB 0.231 41.063 40.800 0.053 0.000 0.922 264 D HN 0.095 nan 8.370 nan 0.000 0.518 265 T N 0.146 114.657 114.554 -0.073 0.000 2.823 265 T HA 0.493 4.840 4.350 -0.006 0.000 0.279 265 T C -0.082 174.533 174.700 -0.140 0.000 0.998 265 T CA -0.419 61.622 62.100 -0.098 0.000 0.994 265 T CB 2.151 70.949 68.868 -0.116 0.000 0.960 265 T HN -0.269 nan 8.240 nan 0.000 0.448 266 S N 2.245 117.885 115.700 -0.099 0.000 2.548 266 S HA 0.680 5.146 4.470 -0.006 0.000 0.286 266 S C -1.111 173.439 174.600 -0.084 0.000 1.098 266 S CA -0.748 57.387 58.200 -0.108 0.000 0.930 266 S CB 1.050 64.221 63.200 -0.048 0.000 1.070 266 S HN 0.462 nan 8.310 nan 0.000 0.480 267 I N 2.366 122.846 120.570 -0.150 0.000 2.436 267 I HA 0.450 4.616 4.170 -0.006 0.000 0.289 267 I C -0.066 175.961 176.117 -0.149 0.000 1.010 267 I CA -0.508 60.708 61.300 -0.141 0.000 1.098 267 I CB 1.463 39.230 38.000 -0.389 0.000 1.266 267 I HN 0.469 nan 8.210 nan 0.000 0.434 268 S N 4.946 120.655 115.700 0.015 0.000 2.509 268 S HA 0.730 5.196 4.470 -0.006 0.000 0.297 268 S C -0.237 174.248 174.600 -0.192 0.000 1.118 268 S CA -0.609 57.520 58.200 -0.119 0.000 1.074 268 S CB 2.366 65.598 63.200 0.053 0.000 1.038 268 S HN 0.296 nan 8.310 nan 0.000 0.498 269 V N 3.628 123.225 119.914 -0.528 0.000 2.448 269 V HA 0.580 4.696 4.120 -0.006 0.000 0.295 269 V C -1.190 174.475 176.094 -0.716 0.000 1.025 269 V CA -0.541 61.448 62.300 -0.517 0.000 0.859 269 V CB 0.674 32.192 31.823 -0.508 0.000 0.988 269 V HN 0.763 nan 8.190 nan 0.000 0.431 270 F N 2.073 121.863 119.950 -0.266 0.000 2.546 270 F HA 0.840 5.363 4.527 -0.007 0.000 0.320 270 F C 0.308 175.985 175.800 -0.205 0.000 1.076 270 F CA -0.510 57.382 58.000 -0.181 0.000 0.928 270 F CB 2.464 41.387 39.000 -0.127 0.000 1.189 270 F HN 0.488 nan 8.300 nan 0.000 0.465 271 T N -0.271 114.311 114.554 0.046 0.000 2.786 271 T HA 0.252 4.598 4.350 -0.006 0.000 0.316 271 T C -0.950 173.763 174.700 0.023 0.000 1.503 271 T CA -0.646 61.456 62.100 0.002 0.000 1.019 271 T CB 1.266 70.112 68.868 -0.037 0.000 1.415 271 T HN 0.706 nan 8.240 nan 0.000 0.496 272 D N 1.032 121.443 120.400 0.019 0.000 2.363 272 D HA 0.158 4.794 4.640 -0.006 0.000 0.214 272 D C 0.376 176.680 176.300 0.007 0.000 1.093 272 D CA -0.029 53.980 54.000 0.013 0.000 0.837 272 D CB 0.317 41.122 40.800 0.009 0.000 0.948 272 D HN 0.303 nan 8.370 nan 0.000 0.507 273 Q N 0.722 120.528 119.800 0.010 0.000 2.256 273 Q HA 0.269 4.605 4.340 -0.006 0.000 0.232 273 Q C -1.678 174.336 176.000 0.023 0.000 0.965 273 Q CA -1.626 54.185 55.803 0.014 0.000 0.908 273 Q CB 1.123 29.870 28.738 0.015 0.000 1.209 273 Q HN 0.055 nan 8.270 nan 0.000 0.489 274 P HA 0.007 nan 4.420 nan 0.000 0.245 274 P C -0.043 177.290 177.300 0.055 0.000 1.203 274 P CA 0.555 63.678 63.100 0.038 0.000 0.792 274 P CB 0.648 32.369 31.700 0.035 0.000 0.997 275 S N -0.658 115.080 115.700 0.063 0.000 2.651 275 S HA 0.699 5.165 4.470 -0.006 0.000 0.279 275 S C -1.018 173.650 174.600 0.112 0.000 1.148 275 S CA -0.852 57.406 58.200 0.098 0.000 0.837 275 S CB 1.442 64.699 63.200 0.095 0.000 1.138 275 S HN -0.122 nan 8.310 nan 0.000 0.478 276 I N 1.713 122.389 120.570 0.176 0.000 2.468 276 I HA 0.351 4.517 4.170 -0.006 0.000 0.285 276 I C -1.133 175.141 176.117 0.262 0.000 1.039 276 I CA -1.012 60.408 61.300 0.200 0.000 1.074 276 I CB 2.146 40.277 38.000 0.218 0.000 1.228 276 I HN 0.448 nan 8.210 nan 0.000 0.436 277 V N 7.285 127.306 119.914 0.178 0.000 2.408 277 V HA 0.333 4.449 4.120 -0.006 0.000 0.267 277 V C 0.225 176.400 176.094 0.135 0.000 1.047 277 V CA -0.130 62.275 62.300 0.176 0.000 0.937 277 V CB 1.183 33.052 31.823 0.076 0.000 0.999 277 V HN 0.467 nan 8.190 nan 0.000 0.472 278 I N 6.249 126.963 120.570 0.240 0.000 2.330 278 I HA 0.411 4.577 4.170 -0.006 0.000 0.289 278 I C -0.730 175.499 176.117 0.186 0.000 1.001 278 I CA -0.229 61.116 61.300 0.074 0.000 1.193 278 I CB 1.117 39.088 38.000 -0.048 0.000 1.345 278 I HN 0.546 nan 8.210 nan 0.000 0.461 279 F N 5.745 125.627 119.950 -0.114 0.000 2.507 279 F HA 0.376 4.899 4.527 -0.006 0.000 0.328 279 F C 0.534 176.306 175.800 -0.046 0.000 1.136 279 F CA -0.984 56.986 58.000 -0.051 0.000 0.930 279 F CB 1.684 40.649 39.000 -0.058 0.000 1.166 279 F HN 0.412 nan 8.300 nan 0.000 0.436 280 T N 3.260 117.504 114.554 -0.517 0.000 3.240 280 T HA 0.504 4.851 4.350 -0.006 0.000 0.248 280 T C 0.674 174.930 174.700 -0.740 0.000 0.929 280 T CA -0.019 61.798 62.100 -0.472 0.000 0.939 280 T CB -0.498 68.291 68.868 -0.131 0.000 1.114 280 T HN 1.649 nan 8.240 nan 0.000 0.558 281 A N 1.673 123.656 122.820 -1.395 0.000 2.560 281 A HA -0.178 4.138 4.320 -0.006 0.000 0.299 281 A C 0.758 177.744 177.584 -0.997 0.000 1.484 281 A CA 0.265 51.640 52.037 -1.104 0.000 0.749 281 A CB -2.306 16.541 19.000 -0.255 0.000 1.072 281 A HN 0.691 nan 8.150 nan 0.000 0.426 282 N N 0.140 118.210 118.700 -1.050 0.000 2.906 282 N HA 0.227 4.964 4.740 -0.006 0.000 0.282 282 N C 0.235 175.663 175.510 -0.137 0.000 1.293 282 N CA 0.255 53.004 53.050 -0.501 0.000 1.059 282 N CB -0.541 37.912 38.487 -0.056 0.000 1.388 282 N HN 0.684 nan 8.380 nan 0.000 0.533 283 F N 0.054 120.114 119.950 0.182 0.000 2.804 283 F HA 0.141 4.664 4.527 -0.007 0.000 0.303 283 F C 2.037 177.935 175.800 0.164 0.000 1.154 283 F CA -0.173 57.948 58.000 0.202 0.000 1.401 283 F CB -0.171 38.910 39.000 0.134 0.000 1.106 283 F HN 0.215 nan 8.300 nan 0.000 0.568 284 G N 1.942 110.971 108.800 0.381 0.000 2.596 284 G HA2 -0.447 3.509 3.960 -0.006 0.000 0.295 284 G HA3 -0.447 3.509 3.960 -0.006 0.000 0.295 284 G C 0.504 175.429 174.900 0.043 0.000 1.240 284 G CA 0.654 45.719 45.100 -0.059 0.000 0.985 284 G HN 0.445 nan 8.290 nan 0.000 0.555 285 D N 0.518 120.922 120.400 0.008 0.000 2.325 285 D HA 0.265 4.901 4.640 -0.006 0.000 0.225 285 D C 2.117 178.438 176.300 0.035 0.000 1.096 285 D CA 0.556 54.566 54.000 0.016 0.000 0.844 285 D CB 0.198 40.990 40.800 -0.013 0.000 0.925 285 D HN 0.503 nan 8.370 nan 0.000 0.513 286 L N 1.855 123.120 121.223 0.071 0.000 2.064 286 L HA -0.029 4.307 4.340 -0.006 0.000 0.216 286 L C 1.700 178.566 176.870 -0.006 0.000 1.077 286 L CA 2.191 57.051 54.840 0.034 0.000 0.766 286 L CB -1.062 41.024 42.059 0.044 0.000 0.890 286 L HN 0.397 nan 8.230 nan 0.000 0.435 287 G N 0.011 108.819 108.800 0.014 0.000 2.338 287 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.296 287 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.296 287 G C 0.411 175.295 174.900 -0.027 0.000 1.040 287 G CA 0.497 45.601 45.100 0.006 0.000 1.004 287 G HN 0.571 nan 8.290 nan 0.000 0.509 288 T N 0.471 114.991 114.554 -0.056 0.000 2.934 288 T HA 0.310 4.656 4.350 -0.006 0.000 0.306 288 T C 1.153 175.816 174.700 -0.062 0.000 1.042 288 T CA 0.107 62.140 62.100 -0.112 0.000 1.145 288 T CB 0.870 69.652 68.868 -0.143 0.000 0.982 288 T HN 0.368 nan 8.240 nan 0.000 0.544 289 L N 3.874 124.997 121.223 -0.167 0.000 2.281 289 L HA 0.328 4.664 4.340 -0.006 0.000 0.285 289 L C -0.690 176.047 176.870 -0.221 0.000 1.074 289 L CA -0.446 54.321 54.840 -0.120 0.000 0.817 289 L CB 0.175 42.154 42.059 -0.133 0.000 1.168 289 L HN 0.655 nan 8.230 nan 0.000 0.434 290 Y N 2.892 123.161 120.300 -0.051 0.000 2.345 290 Y HA 0.300 4.846 4.550 -0.007 0.000 0.331 290 Y C 0.208 175.999 175.900 -0.183 0.000 0.959 290 Y CA -0.774 57.208 58.100 -0.197 0.000 1.204 290 Y CB 0.653 38.918 38.460 -0.325 0.000 1.135 290 Y HN 0.515 nan 8.280 nan 0.000 0.477 291 H N 2.792 121.928 119.070 0.109 0.000 2.713 291 H HA -0.198 4.354 4.556 -0.006 0.000 0.311 291 H C 0.239 175.602 175.328 0.059 0.000 1.175 291 H CA 0.942 57.033 56.048 0.072 0.000 1.143 291 H CB -1.307 28.497 29.762 0.070 0.000 1.434 291 H HN 0.901 nan 8.280 nan 0.000 0.418 292 E N -2.521 117.737 120.200 0.096 0.000 3.496 292 E HA -0.181 4.165 4.350 -0.006 0.000 0.300 292 E C -0.037 176.602 176.600 0.065 0.000 0.877 292 E CA 0.901 57.335 56.400 0.056 0.000 1.050 292 E CB -0.586 29.150 29.700 0.059 0.000 1.532 292 E HN 0.459 nan 8.360 nan 0.000 0.447 293 K N 1.159 121.617 120.400 0.096 0.000 2.235 293 K HA 0.347 4.663 4.320 -0.006 0.000 0.266 293 K C 0.404 177.055 176.600 0.086 0.000 0.980 293 K CA -0.509 55.834 56.287 0.092 0.000 0.849 293 K CB 1.306 33.875 32.500 0.115 0.000 1.098 293 K HN -0.039 nan 8.250 nan 0.000 0.445 294 K N 2.480 122.915 120.400 0.058 0.000 2.383 294 K HA -0.005 4.311 4.320 -0.006 0.000 0.286 294 K C 0.322 176.965 176.600 0.071 0.000 1.051 294 K CA 0.048 56.365 56.287 0.050 0.000 0.974 294 K CB 0.640 33.157 32.500 0.028 0.000 0.968 294 K HN 0.486 nan 8.250 nan 0.000 0.475 295 Q N 2.867 122.732 119.800 0.108 0.000 2.337 295 Q HA 0.088 4.424 4.340 -0.006 0.000 0.270 295 Q C -0.242 175.793 176.000 0.058 0.000 1.002 295 Q CA -0.535 55.320 55.803 0.087 0.000 0.888 295 Q CB 0.825 29.646 28.738 0.138 0.000 1.222 295 Q HN 0.431 nan 8.270 nan 0.000 0.400 296 V N 1.209 121.141 119.914 0.030 0.000 2.997 296 V HA 0.270 4.386 4.120 -0.006 0.000 0.311 296 V C -0.082 176.027 176.094 0.024 0.000 1.066 296 V CA -0.878 61.439 62.300 0.029 0.000 1.039 296 V CB 1.087 32.915 31.823 0.008 0.000 1.081 296 V HN 0.904 nan 8.190 nan 0.000 0.467 297 H N 1.950 120.945 119.070 -0.126 0.000 3.034 297 H HA 0.181 4.733 4.556 -0.007 0.000 0.324 297 H C 0.662 175.751 175.328 -0.398 0.000 1.015 297 H CA 1.520 57.391 56.048 -0.295 0.000 1.429 297 H CB -0.625 28.885 29.762 -0.420 0.000 1.429 297 H HN 1.013 nan 8.280 nan 0.000 0.585 298 H N 0.590 119.277 119.070 -0.639 0.000 3.022 298 H HA -0.150 4.402 4.556 -0.007 0.000 0.258 298 H C 1.217 176.322 175.328 -0.371 0.000 1.212 298 H CA 0.244 55.878 56.048 -0.691 0.000 1.126 298 H CB -1.318 27.766 29.762 -1.130 0.000 1.267 298 H HN 0.812 nan 8.280 nan 0.000 0.345 299 G N 0.603 109.316 108.800 -0.146 0.000 3.379 299 G HA2 0.475 4.431 3.960 -0.006 0.000 0.253 299 G HA3 0.475 4.431 3.960 -0.006 0.000 0.253 299 G C 0.609 175.418 174.900 -0.151 0.000 1.262 299 G CA 0.530 45.559 45.100 -0.118 0.000 0.959 299 G HN 0.650 nan 8.290 nan 0.000 0.524 300 G N -0.759 107.965 108.800 -0.127 0.000 2.387 300 G HA2 0.459 4.415 3.960 -0.006 0.000 0.294 300 G HA3 0.459 4.415 3.960 -0.006 0.000 0.294 300 G C -1.929 172.993 174.900 0.037 0.000 1.509 300 G CA -0.716 44.368 45.100 -0.027 0.000 0.806 300 G HN 0.498 nan 8.290 nan 0.000 0.546 301 I N 0.856 121.490 120.570 0.106 0.000 2.644 301 I HA 0.672 4.838 4.170 -0.006 0.000 0.291 301 I C 0.138 176.133 176.117 -0.202 0.000 1.180 301 I CA -0.562 60.668 61.300 -0.116 0.000 1.040 301 I CB 2.370 40.211 38.000 -0.266 0.000 1.255 301 I HN 0.876 nan 8.210 nan 0.000 0.422 302 T N 2.875 117.178 114.554 -0.419 0.000 2.944 302 T HA 0.603 4.950 4.350 -0.006 0.000 0.284 302 T C -0.663 173.669 174.700 -0.612 0.000 1.010 302 T CA -0.327 61.502 62.100 -0.452 0.000 1.025 302 T CB 1.280 69.815 68.868 -0.555 0.000 1.079 302 T HN 0.355 nan 8.240 nan 0.000 0.516 303 F N 0.717 120.721 119.950 0.090 0.000 2.769 303 F HA 0.322 4.845 4.527 -0.007 0.000 0.358 303 F C 0.329 176.212 175.800 0.137 0.000 1.285 303 F CA -0.927 57.159 58.000 0.144 0.000 1.199 303 F CB 1.217 40.390 39.000 0.289 0.000 1.558 303 F HN 0.502 nan 8.300 nan 0.000 0.583 304 Q N 1.783 121.651 119.800 0.114 0.000 2.344 304 Q HA 0.297 4.633 4.340 -0.006 0.000 0.253 304 Q C -0.619 175.441 176.000 0.100 0.000 1.050 304 Q CA -0.340 55.499 55.803 0.061 0.000 0.912 304 Q CB 0.890 29.582 28.738 -0.076 0.000 1.258 304 Q HN 0.462 nan 8.270 nan 0.000 0.443 305 C N 4.374 123.744 119.300 0.117 0.000 2.394 305 C HA 0.404 4.861 4.460 -0.006 0.000 0.362 305 C C 0.239 175.242 174.990 0.022 0.000 1.268 305 C CA -0.331 58.732 59.018 0.074 0.000 1.828 305 C CB -1.001 26.770 27.740 0.053 0.000 2.442 305 C HN 0.902 nan 8.230 nan 0.000 0.549 306 Q N 1.346 121.158 119.800 0.019 0.000 2.919 306 Q HA 0.532 4.868 4.340 -0.006 0.000 0.323 306 Q C -1.737 174.271 176.000 0.014 0.000 0.829 306 Q CA -0.915 54.883 55.803 -0.010 0.000 0.803 306 Q CB 0.674 29.388 28.738 -0.040 0.000 1.423 306 Q HN 0.240 nan 8.270 nan 0.000 0.478 307 V N 1.879 121.800 119.914 0.013 0.000 2.614 307 V HA 0.200 4.316 4.120 -0.006 0.000 0.291 307 V C 0.353 176.456 176.094 0.015 0.000 1.049 307 V CA 0.178 62.492 62.300 0.024 0.000 1.038 307 V CB 1.331 33.174 31.823 0.034 0.000 0.980 307 V HN 0.727 nan 8.190 nan 0.000 0.481 308 S N 7.155 122.867 115.700 0.020 0.000 2.552 308 S HA 0.150 4.616 4.470 -0.006 0.000 0.289 308 S C -2.093 172.503 174.600 -0.006 0.000 1.304 308 S CA -0.847 57.360 58.200 0.011 0.000 1.063 308 S CB 0.502 63.708 63.200 0.009 0.000 0.848 308 S HN 0.620 nan 8.310 nan 0.000 0.499 309 P HA 0.287 nan 4.420 nan 0.000 0.269 309 P C 0.826 178.102 177.300 -0.039 0.000 1.215 309 P CA 0.650 63.732 63.100 -0.030 0.000 0.780 309 P CB 0.227 31.897 31.700 -0.049 0.000 0.898 310 G N 0.873 109.651 108.800 -0.037 0.000 2.176 310 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.232 310 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.232 310 G C 1.075 175.960 174.900 -0.024 0.000 0.986 310 G CA 0.462 45.538 45.100 -0.038 0.000 0.643 310 G HN 0.613 nan 8.290 nan 0.000 0.522 311 S N -0.075 115.618 115.700 -0.013 0.000 2.469 311 S HA -0.004 4.462 4.470 -0.006 0.000 0.238 311 S C 1.705 176.305 174.600 -0.000 0.000 0.998 311 S CA 1.752 59.950 58.200 -0.003 0.000 0.957 311 S CB -0.048 63.157 63.200 0.007 0.000 0.764 311 S HN 0.491 nan 8.310 nan 0.000 0.514 312 E N 1.437 121.635 120.200 -0.003 0.000 2.110 312 E HA -0.090 4.256 4.350 -0.006 0.000 0.193 312 E C 2.128 178.725 176.600 -0.004 0.000 0.988 312 E CA 1.430 57.830 56.400 -0.000 0.000 0.804 312 E CB -0.245 29.453 29.700 -0.002 0.000 0.745 312 E HN 0.566 nan 8.360 nan 0.000 0.458 313 Q N -0.784 119.009 119.800 -0.012 0.000 2.373 313 Q HA 0.287 4.623 4.340 -0.006 0.000 0.210 313 Q C 0.104 176.096 176.000 -0.014 0.000 0.913 313 Q CA 0.462 56.256 55.803 -0.015 0.000 0.911 313 Q CB 0.855 29.579 28.738 -0.023 0.000 1.040 313 Q HN 0.203 nan 8.270 nan 0.000 0.521 314 I N 1.794 122.355 120.570 -0.015 0.000 2.697 314 I HA 0.201 4.367 4.170 -0.006 0.000 0.279 314 I C -1.879 174.235 176.117 -0.005 0.000 1.171 314 I CA -1.757 59.535 61.300 -0.013 0.000 1.135 314 I CB 1.524 39.511 38.000 -0.023 0.000 1.445 314 I HN -0.079 nan 8.210 nan 0.000 0.541 315 P HA -0.232 nan 4.420 nan 0.000 0.218 315 P C 1.308 178.613 177.300 0.008 0.000 1.146 315 P CA 1.351 64.454 63.100 0.006 0.000 0.820 315 P CB 0.313 32.017 31.700 0.008 0.000 0.778 316 E N -0.385 119.818 120.200 0.005 0.000 2.265 316 E HA -0.124 4.222 4.350 -0.006 0.000 0.196 316 E C 1.907 178.513 176.600 0.010 0.000 0.996 316 E CA 0.481 56.886 56.400 0.008 0.000 0.832 316 E CB -0.445 29.259 29.700 0.006 0.000 0.756 316 E HN 0.243 nan 8.360 nan 0.000 0.491 317 L N -0.416 120.811 121.223 0.007 0.000 2.191 317 L HA -0.052 4.284 4.340 -0.006 0.000 0.212 317 L C 1.301 178.181 176.870 0.017 0.000 1.103 317 L CA 0.834 55.680 54.840 0.009 0.000 0.769 317 L CB -0.306 41.754 42.059 0.001 0.000 0.908 317 L HN 0.220 nan 8.230 nan 0.000 0.438 318 G N -1.023 107.788 108.800 0.019 0.000 2.359 318 G HA2 -0.002 3.954 3.960 -0.006 0.000 0.303 318 G HA3 -0.002 3.954 3.960 -0.006 0.000 0.303 318 G C -2.129 172.788 174.900 0.030 0.000 1.293 318 G CA -0.693 44.423 45.100 0.027 0.000 0.964 318 G HN -0.076 nan 8.290 nan 0.000 0.531 319 D N -0.094 120.330 120.400 0.040 0.000 2.549 319 D HA 0.506 5.142 4.640 -0.006 0.000 0.251 319 D C 1.294 177.632 176.300 0.063 0.000 1.153 319 D CA -0.535 53.492 54.000 0.045 0.000 0.861 319 D CB 1.109 41.935 40.800 0.043 0.000 1.207 319 D HN 0.817 nan 8.370 nan 0.000 0.543 320 I N 1.114 121.721 120.570 0.062 0.000 3.861 320 I HA 0.229 4.396 4.170 -0.006 0.000 0.329 320 I C 0.586 176.759 176.117 0.093 0.000 1.321 320 I CA -0.553 60.796 61.300 0.082 0.000 1.126 320 I CB -0.048 37.986 38.000 0.056 0.000 1.018 320 I HN 0.159 nan 8.210 nan 0.000 0.407 321 S N 1.909 117.656 115.700 0.078 0.000 2.579 321 S HA 0.403 4.869 4.470 -0.006 0.000 0.275 321 S C -0.560 174.095 174.600 0.092 0.000 1.345 321 S CA -0.515 57.728 58.200 0.071 0.000 1.031 321 S CB 1.674 64.905 63.200 0.051 0.000 0.892 321 S HN 0.412 nan 8.310 nan 0.000 0.529 322 L N 2.169 123.437 121.223 0.074 0.000 2.404 322 L HA 0.521 4.857 4.340 -0.006 0.000 0.272 322 L C -0.574 176.314 176.870 0.031 0.000 0.980 322 L CA -0.383 54.500 54.840 0.071 0.000 0.836 322 L CB 1.596 43.693 42.059 0.063 0.000 1.238 322 L HN 0.736 nan 8.230 nan 0.000 0.408 323 K N 3.724 124.144 120.400 0.034 0.000 2.237 323 K HA 0.551 4.867 4.320 -0.006 0.000 0.270 323 K C 0.017 176.620 176.600 0.005 0.000 1.015 323 K CA -0.265 56.034 56.287 0.019 0.000 0.949 323 K CB 1.167 33.681 32.500 0.024 0.000 0.976 323 K HN 0.806 nan 8.250 nan 0.000 0.472 324 A N 1.296 124.116 122.820 -0.000 0.000 2.584 324 A HA 0.244 4.560 4.320 -0.006 0.000 0.239 324 A C 1.332 178.913 177.584 -0.005 0.000 1.043 324 A CA 1.151 53.183 52.037 -0.008 0.000 0.756 324 A CB -0.820 18.178 19.000 -0.003 0.000 0.963 324 A HN 0.969 nan 8.150 nan 0.000 0.511 325 G N 1.139 109.931 108.800 -0.013 0.000 2.234 325 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.260 325 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.260 325 G C 0.299 175.199 174.900 0.000 0.000 0.987 325 G CA 0.748 45.844 45.100 -0.007 0.000 0.625 325 G HN 1.461 nan 8.290 nan 0.000 0.532 326 E N 1.046 121.250 120.200 0.006 0.000 2.338 326 E HA 0.448 4.794 4.350 -0.006 0.000 0.272 326 E C 0.091 176.708 176.600 0.028 0.000 1.029 326 E CA -0.639 55.773 56.400 0.021 0.000 0.872 326 E CB 0.571 30.290 29.700 0.032 0.000 1.015 326 E HN 0.208 nan 8.360 nan 0.000 0.417 327 K N 4.699 125.122 120.400 0.038 0.000 2.276 327 K HA 0.055 4.371 4.320 -0.006 0.000 0.285 327 K C -1.297 175.361 176.600 0.098 0.000 1.062 327 K CA -0.449 55.870 56.287 0.053 0.000 0.918 327 K CB 0.513 33.039 32.500 0.043 0.000 1.055 327 K HN 0.553 nan 8.250 nan 0.000 0.477 328 Y N 3.411 123.699 120.300 -0.020 0.000 2.301 328 Y HA 0.172 4.718 4.550 -0.006 0.000 0.325 328 Y C -0.575 175.357 175.900 0.054 0.000 1.203 328 Y CA 0.164 58.282 58.100 0.032 0.000 1.255 328 Y CB 1.063 39.552 38.460 0.048 0.000 1.232 328 Y HN 0.568 nan 8.280 nan 0.000 0.501 329 Q N 3.350 122.818 119.800 -0.554 0.000 2.353 329 Q HA 0.771 5.108 4.340 -0.006 0.000 0.275 329 Q C -1.886 173.771 176.000 -0.570 0.000 1.029 329 Q CA -1.180 54.408 55.803 -0.358 0.000 0.848 329 Q CB 2.445 31.155 28.738 -0.047 0.000 1.390 329 Q HN 0.852 nan 8.270 nan 0.000 0.401 330 A N 1.058 123.746 122.820 -0.219 0.000 2.589 330 A HA 0.860 5.176 4.320 -0.006 0.000 0.296 330 A C -1.273 176.442 177.584 0.219 0.000 1.062 330 A CA -0.480 51.532 52.037 -0.041 0.000 0.686 330 A CB 2.232 21.224 19.000 -0.013 0.000 1.282 330 A HN 0.462 nan 8.150 nan 0.000 0.404 331 T N 1.592 116.260 114.554 0.190 0.000 2.991 331 T HA 0.694 5.041 4.350 -0.006 0.000 0.303 331 T C -0.803 173.948 174.700 0.085 0.000 1.015 331 T CA -0.235 61.981 62.100 0.194 0.000 1.007 331 T CB 1.728 70.690 68.868 0.156 0.000 1.034 331 T HN 0.685 nan 8.240 nan 0.000 0.446 332 T N 3.372 117.945 114.554 0.031 0.000 2.886 332 T HA 0.711 5.057 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 -0.499 61.533 62.100 -0.113 0.000 0.982 332 T CB 0.895 69.717 68.868 -0.078 0.000 1.018 332 T HN 0.443 nan 8.240 nan 0.000 0.451 333 I N 2.598 122.972 120.570 -0.328 0.000 2.533 333 I HA 0.438 4.604 4.170 -0.006 0.000 0.290 333 I C -1.420 174.498 176.117 -0.332 0.000 1.056 333 I CA -0.969 60.176 61.300 -0.258 0.000 1.057 333 I CB 2.023 39.989 38.000 -0.057 0.000 1.240 333 I HN 0.613 nan 8.210 nan 0.000 0.423 334 Y N 3.864 124.212 120.300 0.080 0.000 2.328 334 Y HA 0.479 5.025 4.550 -0.007 0.000 0.333 334 Y C 0.253 176.450 175.900 0.495 0.000 0.958 334 Y CA -0.688 57.591 58.100 0.299 0.000 1.167 334 Y CB 1.981 40.717 38.460 0.460 0.000 1.151 334 Y HN 0.504 nan 8.280 nan 0.000 0.470 335 S N 3.752 119.784 115.700 0.554 0.000 2.482 335 S HA 0.693 5.159 4.470 -0.006 0.000 0.303 335 S C -1.223 173.530 174.600 0.254 0.000 1.091 335 S CA -0.863 57.599 58.200 0.436 0.000 1.057 335 S CB 1.710 65.076 63.200 0.277 0.000 1.031 335 S HN 0.590 nan 8.310 nan 0.000 0.485 336 L N 3.532 124.842 121.223 0.145 0.000 2.289 336 L HA 0.641 4.977 4.340 -0.006 0.000 0.285 336 L C -0.831 175.780 176.870 -0.432 0.000 1.049 336 L CA 0.266 55.052 54.840 -0.090 0.000 0.804 336 L CB 0.579 42.600 42.059 -0.063 0.000 1.195 336 L HN 0.847 nan 8.230 nan 0.000 0.428 337 H N 2.394 121.477 119.070 0.022 0.000 2.928 337 H HA 0.519 5.071 4.556 -0.007 0.000 0.371 337 H C -0.967 174.343 175.328 -0.031 0.000 1.186 337 H CA -0.756 55.296 56.048 0.007 0.000 1.134 337 H CB 2.228 31.993 29.762 0.005 0.000 1.824 337 H HN 0.558 nan 8.280 nan 0.000 0.554 338 T N 2.004 116.632 114.554 0.124 0.000 2.841 338 T HA 0.195 4.541 4.350 -0.006 0.000 0.283 338 T C -0.124 174.601 174.700 0.041 0.000 1.000 338 T CA -0.981 61.148 62.100 0.049 0.000 0.977 338 T CB 1.000 69.888 68.868 0.032 0.000 0.979 338 T HN 0.519 nan 8.240 nan 0.000 0.446 339 K N 1.665 122.073 120.400 0.013 0.000 3.071 339 K HA -0.177 4.139 4.320 -0.006 0.000 0.262 339 K C 0.619 177.186 176.600 -0.054 0.000 0.977 339 K CA -0.065 56.219 56.287 -0.004 0.000 0.721 339 K CB -1.334 31.183 32.500 0.028 0.000 1.293 339 K HN 0.335 nan 8.250 nan 0.000 0.475 340 L N 0.709 121.891 121.223 -0.070 0.000 2.217 340 L HA -0.081 4.255 4.340 -0.006 0.000 0.211 340 L C 1.116 177.874 176.870 -0.186 0.000 1.107 340 L CA 1.813 56.582 54.840 -0.118 0.000 0.783 340 L CB 0.021 42.014 42.059 -0.110 0.000 0.919 340 L HN 0.489 nan 8.230 nan 0.000 0.442 341 E N -3.246 116.823 120.200 -0.219 0.000 2.456 341 E HA 0.263 4.609 4.350 -0.006 0.000 0.278 341 E C -1.182 175.202 176.600 -0.359 0.000 1.034 341 E CA -0.896 55.299 56.400 -0.341 0.000 0.846 341 E CB 0.512 30.104 29.700 -0.179 0.000 1.460 341 E HN -0.026 nan 8.360 nan 0.000 0.463 342 H N 0.864 119.898 119.070 -0.061 0.000 2.594 342 H HA 0.309 4.861 4.556 -0.006 0.000 0.304 342 H C -0.813 174.346 175.328 -0.282 0.000 1.068 342 H CA -0.186 55.746 56.048 -0.194 0.000 1.308 342 H CB 0.560 30.284 29.762 -0.064 0.000 1.409 342 H HN 0.425 nan 8.280 nan 0.000 0.460 343 H N 4.544 123.246 119.070 -0.614 0.000 3.036 343 H HA 0.164 4.716 4.556 -0.006 0.000 0.295 343 H C -1.186 173.778 175.328 -0.606 0.000 1.124 343 H CA -0.501 55.316 56.048 -0.385 0.000 1.507 343 H CB 0.253 29.948 29.762 -0.112 0.000 1.591 343 H HN 0.672 nan 8.280 nan 0.000 0.510 344 H N 5.431 124.201 119.070 -0.501 0.000 2.854 344 H HA 0.282 4.834 4.556 -0.006 0.000 0.275 344 H C -0.220 174.725 175.328 -0.639 0.000 1.198 344 H CA -0.460 55.365 56.048 -0.372 0.000 1.489 344 H CB 0.413 30.057 29.762 -0.197 0.000 1.519 344 H HN 0.657 nan 8.280 nan 0.000 0.503 345 H N 1.361 120.408 119.070 -0.038 0.000 2.812 345 H HA 0.348 4.900 4.556 -0.006 0.000 0.355 345 H C -0.093 175.310 175.328 0.124 0.000 1.207 345 H CA -0.637 55.388 56.048 -0.039 0.000 1.217 345 H CB 2.495 32.185 29.762 -0.120 0.000 1.874 345 H HN 0.726 nan 8.280 nan 0.000 0.581 346 H N -1.251 117.932 119.070 0.189 0.000 2.894 346 H HA 0.518 5.070 4.556 -0.006 0.000 0.367 346 H C -1.177 174.148 175.328 -0.004 0.000 1.144 346 H CA -0.604 55.529 56.048 0.142 0.000 1.180 346 H CB 1.611 31.414 29.762 0.069 0.000 1.758 346 H HN 0.476 nan 8.280 nan 0.000 0.541 347 H N 0.000 119.196 119.070 0.209 0.000 2.539 347 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 347 H CA 0.000 56.139 56.048 0.151 0.000 1.023 347 H CB 0.000 29.838 29.762 0.127 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496