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 1nss_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 IAHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKLE HHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.232 58.200 0.053 0.000 1.107 2 S CB 0.000 63.227 63.200 0.044 0.000 0.593 3 I N 0.994 121.595 120.570 0.052 0.000 2.509 3 I HA 0.717 4.884 4.170 -0.005 0.000 0.293 3 I C -0.639 175.505 176.117 0.045 0.000 1.020 3 I CA -0.576 60.755 61.300 0.053 0.000 1.088 3 I CB 2.193 40.227 38.000 0.056 0.000 1.267 3 I HN 0.575 nan 8.210 nan 0.000 0.430 4 K N 5.858 126.282 120.400 0.040 0.000 2.469 4 K HA 0.746 5.063 4.320 -0.005 0.000 0.254 4 K C -1.463 175.161 176.600 0.040 0.000 0.939 4 K CA -0.386 55.924 56.287 0.038 0.000 0.812 4 K CB 2.221 34.737 32.500 0.028 0.000 1.301 4 K HN 0.447 nan 8.250 nan 0.000 0.433 5 I N 2.744 123.347 120.570 0.055 0.000 2.686 5 I HA 0.600 4.766 4.170 -0.005 0.000 0.295 5 I C -0.705 175.458 176.117 0.077 0.000 1.114 5 I CA -1.059 60.284 61.300 0.071 0.000 1.038 5 I CB 2.363 40.431 38.000 0.114 0.000 1.238 5 I HN 0.645 nan 8.210 nan 0.000 0.420 6 R N 2.101 122.653 120.500 0.087 0.000 2.734 6 R HA 0.407 4.744 4.340 -0.005 0.000 0.271 6 R C -1.634 174.749 176.300 0.138 0.000 1.021 6 R CA -0.982 55.179 56.100 0.102 0.000 0.893 6 R CB 1.219 31.575 30.300 0.093 0.000 1.244 6 R HN 0.566 nan 8.270 nan 0.000 0.464 7 D N 0.746 121.230 120.400 0.139 0.000 2.414 7 D HA -0.030 4.607 4.640 -0.005 0.000 0.242 7 D C -0.362 176.083 176.300 0.241 0.000 1.129 7 D CA -0.180 53.919 54.000 0.165 0.000 0.885 7 D CB 0.865 41.735 40.800 0.117 0.000 1.198 7 D HN 0.483 nan 8.370 nan 0.000 0.437 8 F N 0.275 120.264 119.950 0.064 0.000 2.682 8 F HA 0.317 4.841 4.527 -0.005 0.000 0.308 8 F C 0.589 176.427 175.800 0.063 0.000 1.093 8 F CA 0.649 58.687 58.000 0.063 0.000 1.244 8 F CB 0.585 39.622 39.000 0.062 0.000 1.052 8 F HN 0.809 nan 8.300 nan 0.000 0.573 9 G N 0.483 109.324 108.800 0.068 0.000 2.697 9 G HA2 0.031 3.987 3.960 -0.005 0.000 0.684 9 G HA3 0.031 3.987 3.960 -0.005 0.000 0.684 9 G C 0.168 175.079 174.900 0.018 0.000 1.274 9 G CA -0.576 44.506 45.100 -0.029 0.000 0.806 9 G HN 0.482 nan 8.290 nan 0.000 0.644 10 L N -0.191 121.037 121.223 0.008 0.000 4.555 10 L HA -0.244 4.092 4.340 -0.005 0.000 0.431 10 L C 2.088 178.990 176.870 0.053 0.000 1.136 10 L CA 1.684 56.537 54.840 0.021 0.000 0.972 10 L CB -1.402 40.665 42.059 0.013 0.000 1.999 10 L HN 2.941 nan 8.230 nan 0.000 0.900 11 G N -1.106 107.737 108.800 0.072 0.000 2.176 11 G HA2 -0.269 3.687 3.960 -0.005 0.000 0.232 11 G HA3 -0.269 3.687 3.960 -0.005 0.000 0.232 11 G C 0.279 175.262 174.900 0.139 0.000 0.986 11 G CA 0.503 45.659 45.100 0.094 0.000 0.643 11 G HN 0.926 nan 8.290 nan 0.000 0.522 12 S N 0.021 115.820 115.700 0.164 0.000 2.632 12 S HA 0.716 5.182 4.470 -0.005 0.000 0.267 12 S C -0.526 174.226 174.600 0.253 0.000 1.276 12 S CA -0.237 58.095 58.200 0.220 0.000 0.998 12 S CB 2.254 65.605 63.200 0.253 0.000 0.953 12 S HN 0.156 nan 8.310 nan 0.000 0.547 13 D N -0.080 120.463 120.400 0.238 0.000 2.374 13 D HA 0.568 5.205 4.640 -0.005 0.000 0.239 13 D C -1.172 175.156 176.300 0.048 0.000 0.991 13 D CA -0.482 53.634 54.000 0.194 0.000 0.960 13 D CB 1.644 42.584 40.800 0.234 0.000 1.284 13 D HN 0.453 nan 8.370 nan 0.000 0.512 14 L N 1.352 122.567 121.223 -0.013 0.000 2.325 14 L HA 0.502 4.838 4.340 -0.005 0.000 0.281 14 L C -1.415 175.382 176.870 -0.122 0.000 1.004 14 L CA -0.400 54.301 54.840 -0.232 0.000 0.823 14 L CB 1.023 42.923 42.059 -0.265 0.000 1.236 14 L HN 0.247 nan 8.230 nan 0.000 0.415 15 I N 4.082 124.568 120.570 -0.140 0.000 2.355 15 I HA 0.428 4.595 4.170 -0.005 0.000 0.288 15 I C -0.186 175.895 176.117 -0.060 0.000 0.999 15 I CA 0.212 61.475 61.300 -0.062 0.000 1.163 15 I CB 1.620 39.575 38.000 -0.074 0.000 1.316 15 I HN 0.530 nan 8.210 nan 0.000 0.454 16 S N 7.191 122.862 115.700 -0.048 0.000 2.449 16 S HA 0.727 5.193 4.470 -0.005 0.000 0.310 16 S C -0.395 174.197 174.600 -0.013 0.000 1.096 16 S CA -0.679 57.477 58.200 -0.073 0.000 1.095 16 S CB 0.887 64.049 63.200 -0.065 0.000 1.007 16 S HN 0.334 nan 8.310 nan 0.000 0.474 17 L N 2.564 123.775 121.223 -0.019 0.000 2.346 17 L HA 0.647 4.984 4.340 -0.005 0.000 0.276 17 L C -0.290 176.640 176.870 0.101 0.000 1.006 17 L CA -0.661 54.223 54.840 0.073 0.000 0.817 17 L CB 1.977 44.136 42.059 0.167 0.000 1.272 17 L HN 0.465 nan 8.230 nan 0.000 0.421 18 T N 1.306 115.945 114.554 0.142 0.000 2.809 18 T HA 0.326 4.673 4.350 -0.005 0.000 0.284 18 T C -0.254 174.562 174.700 0.195 0.000 0.992 18 T CA -0.831 61.369 62.100 0.168 0.000 0.957 18 T CB 1.325 70.252 68.868 0.099 0.000 0.942 18 T HN 0.678 nan 8.240 nan 0.000 0.439 19 N N 2.059 120.915 118.700 0.259 0.000 2.418 19 N HA 0.241 4.978 4.740 -0.005 0.000 0.283 19 N C 1.053 176.607 175.510 0.073 0.000 1.267 19 N CA -0.922 52.200 53.050 0.120 0.000 0.975 19 N CB 0.680 39.138 38.487 -0.048 0.000 1.167 19 N HN 0.452 nan 8.380 nan 0.000 0.581 20 K N -1.203 119.211 120.400 0.023 0.000 2.209 20 K HA -0.020 4.297 4.320 -0.005 0.000 0.204 20 K C 1.268 177.886 176.600 0.029 0.000 1.048 20 K CA 1.226 57.525 56.287 0.021 0.000 0.940 20 K CB -0.414 32.086 32.500 0.001 0.000 0.729 20 K HN 0.638 nan 8.250 nan 0.000 0.451 21 A N -0.181 122.660 122.820 0.035 0.000 2.238 21 A HA 0.202 4.518 4.320 -0.005 0.000 0.208 21 A C 1.269 178.893 177.584 0.067 0.000 1.177 21 A CA 0.761 52.825 52.037 0.045 0.000 0.804 21 A CB -0.302 18.724 19.000 0.043 0.000 0.823 21 A HN 0.507 nan 8.150 nan 0.000 0.482 22 G N -1.555 107.296 108.800 0.085 0.000 2.159 22 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.256 22 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.256 22 G C 0.217 175.191 174.900 0.122 0.000 0.977 22 G CA 0.175 45.327 45.100 0.086 0.000 0.652 22 G HN 0.750 nan 8.290 nan 0.000 0.531 23 V N 2.105 122.142 119.914 0.204 0.000 2.555 23 V HA 0.592 4.709 4.120 -0.005 0.000 0.286 23 V C 1.032 177.320 176.094 0.323 0.000 1.044 23 V CA 0.588 63.058 62.300 0.284 0.000 1.026 23 V CB 1.304 33.400 31.823 0.455 0.000 0.981 23 V HN 0.781 nan 8.190 nan 0.000 0.480 24 T N 3.873 118.532 114.554 0.176 0.000 2.855 24 T HA 0.804 5.151 4.350 -0.005 0.000 0.281 24 T C -0.716 173.929 174.700 -0.092 0.000 1.007 24 T CA -0.608 61.523 62.100 0.053 0.000 1.009 24 T CB 1.850 70.724 68.868 0.009 0.000 0.983 24 T HN 0.552 nan 8.240 nan 0.000 0.455 25 I N 1.881 122.238 120.570 -0.355 0.000 2.802 25 I HA 0.644 4.811 4.170 -0.005 0.000 0.298 25 I C -1.028 174.654 176.117 -0.724 0.000 1.176 25 I CA -0.546 60.319 61.300 -0.724 0.000 1.025 25 I CB 2.212 39.341 38.000 -1.452 0.000 1.243 25 I HN 1.079 nan 8.210 nan 0.000 0.424 26 S N 4.931 120.067 115.700 -0.941 0.000 2.569 26 S HA 0.786 5.253 4.470 -0.005 0.000 0.280 26 S C -1.213 172.670 174.600 -1.195 0.000 1.111 26 S CA -0.581 57.130 58.200 -0.814 0.000 0.887 26 S CB 1.816 64.742 63.200 -0.458 0.000 1.095 26 S HN 0.440 nan 8.310 nan 0.000 0.476 27 F N -0.012 119.686 119.950 -0.421 0.000 2.629 27 F HA 0.795 5.319 4.527 -0.005 0.000 0.316 27 F C 0.388 175.933 175.800 -0.426 0.000 1.081 27 F CA -0.712 57.019 58.000 -0.447 0.000 0.954 27 F CB 2.385 41.195 39.000 -0.317 0.000 1.337 27 F HN 0.731 nan 8.300 nan 0.000 0.474 28 T N 0.095 114.499 114.554 -0.249 0.000 2.900 28 T HA 0.234 4.581 4.350 -0.005 0.000 0.295 28 T C 0.307 174.837 174.700 -0.284 0.000 1.044 28 T CA -0.778 61.165 62.100 -0.262 0.000 0.995 28 T CB 0.933 69.616 68.868 -0.309 0.000 1.072 28 T HN 0.710 nan 8.240 nan 0.000 0.473 29 N N 3.256 121.922 118.700 -0.057 0.000 2.521 29 N HA 0.002 4.739 4.740 -0.005 0.000 0.188 29 N C 0.477 175.986 175.510 -0.002 0.000 1.146 29 N CA -0.045 53.022 53.050 0.028 0.000 0.893 29 N CB -0.356 38.420 38.487 0.482 0.000 0.975 29 N HN 0.427 nan 8.380 nan 0.000 0.451 30 L N 1.013 122.217 121.223 -0.032 0.000 2.385 30 L HA 0.431 4.768 4.340 -0.005 0.000 0.285 30 L C 0.970 177.767 176.870 -0.121 0.000 1.125 30 L CA 0.624 55.472 54.840 0.013 0.000 0.890 30 L CB -0.320 41.765 42.059 0.043 0.000 1.251 30 L HN 0.424 nan 8.230 nan 0.000 0.445 31 G N 3.600 112.363 108.800 -0.062 0.000 2.141 31 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.242 31 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.242 31 G C 0.708 175.237 174.900 -0.618 0.000 0.982 31 G CA -0.052 44.967 45.100 -0.135 0.000 0.662 31 G HN 1.971 nan 8.290 nan 0.000 0.527 32 A N -1.059 121.061 122.820 -1.166 0.000 2.415 32 A HA -0.077 4.240 4.320 -0.005 0.000 0.292 32 A C 0.735 177.828 177.584 -0.819 0.000 1.452 32 A CA 2.481 53.531 52.037 -1.645 0.000 0.750 32 A CB -1.182 16.650 19.000 -1.946 0.000 1.099 32 A HN 1.831 nan 8.150 nan 0.000 0.391 33 R N 0.450 120.558 120.500 -0.653 0.000 2.711 33 R HA 0.752 5.089 4.340 -0.005 0.000 0.284 33 R C -0.188 175.926 176.300 -0.309 0.000 0.968 33 R CA -0.835 55.048 56.100 -0.361 0.000 0.924 33 R CB 1.055 31.135 30.300 -0.366 0.000 1.162 33 R HN 0.762 nan 8.270 nan 0.000 0.465 34 I N 4.466 124.879 120.570 -0.262 0.000 2.474 34 I HA 0.065 4.232 4.170 -0.005 0.000 0.287 34 I C 0.062 175.915 176.117 -0.439 0.000 1.048 34 I CA -0.194 60.801 61.300 -0.508 0.000 1.383 34 I CB 1.528 39.055 38.000 -0.789 0.000 1.412 34 I HN 0.545 nan 8.210 nan 0.000 0.531 35 V N 5.623 125.217 119.914 -0.533 0.000 2.908 35 V HA 0.217 4.334 4.120 -0.005 0.000 0.240 35 V C 0.100 176.065 176.094 -0.216 0.000 1.117 35 V CA 0.674 62.812 62.300 -0.270 0.000 1.133 35 V CB -0.023 31.598 31.823 -0.336 0.000 0.857 35 V HN 0.812 nan 8.190 nan 0.000 0.478 36 D N -2.637 117.549 120.400 -0.358 0.000 2.622 36 D HA 0.354 4.991 4.640 -0.005 0.000 0.255 36 D C -2.410 173.748 176.300 -0.236 0.000 1.246 36 D CA -0.385 53.505 54.000 -0.183 0.000 0.795 36 D CB 2.205 42.983 40.800 -0.037 0.000 1.369 36 D HN -0.071 nan 8.370 nan 0.000 0.425 37 W N 2.901 124.034 121.300 -0.278 0.000 3.089 37 W HA 0.416 5.073 4.660 -0.005 0.000 0.333 37 W C -1.568 174.877 176.519 -0.124 0.000 1.053 37 W CA -0.398 56.762 57.345 -0.308 0.000 1.257 37 W CB 0.688 29.950 29.460 -0.330 0.000 1.281 37 W HN 0.339 nan 8.180 nan 0.000 0.427 38 Q N 3.657 123.510 119.800 0.089 0.000 2.377 38 Q HA 0.526 4.863 4.340 -0.005 0.000 0.271 38 Q C -1.009 174.940 176.000 -0.085 0.000 1.077 38 Q CA -1.019 54.754 55.803 -0.049 0.000 0.820 38 Q CB 3.722 32.416 28.738 -0.074 0.000 1.347 38 Q HN 0.306 nan 8.270 nan 0.000 0.444 39 K N 1.905 122.230 120.400 -0.125 0.000 2.507 39 K HA 0.146 4.463 4.320 -0.005 0.000 0.252 39 K C -1.270 175.284 176.600 -0.077 0.000 0.943 39 K CA -0.333 55.897 56.287 -0.095 0.000 0.808 39 K CB 0.945 33.364 32.500 -0.134 0.000 1.142 39 K HN 0.601 nan 8.250 nan 0.000 0.426 40 D N 3.339 123.711 120.400 -0.047 0.000 2.708 40 D HA -0.188 4.449 4.640 -0.005 0.000 0.236 40 D C 0.641 176.900 176.300 -0.068 0.000 1.146 40 D CA 1.863 55.837 54.000 -0.044 0.000 0.662 40 D CB -1.135 39.644 40.800 -0.035 0.000 1.059 40 D HN 1.109 nan 8.370 nan 0.000 0.428 41 G N -0.319 108.427 108.800 -0.090 0.000 2.168 41 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.263 41 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.263 41 G C 0.296 175.069 174.900 -0.212 0.000 0.977 41 G CA 0.831 45.850 45.100 -0.135 0.000 0.659 41 G HN 0.625 nan 8.290 nan 0.000 0.533 42 K N 0.595 120.883 120.400 -0.186 0.000 2.244 42 K HA 0.471 4.788 4.320 -0.005 0.000 0.260 42 K C -0.093 176.387 176.600 -0.200 0.000 0.951 42 K CA -0.972 55.194 56.287 -0.203 0.000 0.826 42 K CB 0.535 32.975 32.500 -0.100 0.000 1.108 42 K HN 0.211 nan 8.250 nan 0.000 0.433 43 H N 5.102 124.154 119.070 -0.031 0.000 2.848 43 H HA 0.024 4.577 4.556 -0.005 0.000 0.317 43 H C 0.928 176.254 175.328 -0.004 0.000 1.046 43 H CA 0.304 56.344 56.048 -0.013 0.000 1.470 43 H CB 0.856 30.634 29.762 0.028 0.000 1.483 43 H HN 0.567 nan 8.280 nan 0.000 0.548 44 L N 3.921 125.211 121.223 0.112 0.000 2.477 44 L HA 0.172 4.508 4.340 -0.005 0.000 0.220 44 L C 1.132 178.126 176.870 0.207 0.000 1.106 44 L CA 0.595 55.489 54.840 0.090 0.000 0.851 44 L CB 0.176 42.171 42.059 -0.107 0.000 0.994 44 L HN 0.483 nan 8.230 nan 0.000 0.462 45 I N -3.571 117.075 120.570 0.126 0.000 3.322 45 I HA 0.410 4.577 4.170 -0.005 0.000 0.313 45 I C -0.834 175.239 176.117 -0.074 0.000 1.129 45 I CA -1.098 60.194 61.300 -0.014 0.000 0.963 45 I CB 1.896 39.809 38.000 -0.146 0.000 1.273 45 I HN -0.269 nan 8.210 nan 0.000 0.473 46 L N 1.534 122.657 121.223 -0.167 0.000 2.325 46 L HA 0.877 5.214 4.340 -0.005 0.000 0.279 46 L C 0.279 177.013 176.870 -0.226 0.000 1.054 46 L CA -0.335 54.298 54.840 -0.345 0.000 0.804 46 L CB 1.253 42.905 42.059 -0.679 0.000 1.200 46 L HN 0.960 nan 8.230 nan 0.000 0.436 47 G N 1.364 110.014 108.800 -0.250 0.000 2.523 47 G HA2 0.516 4.473 3.960 -0.005 0.000 0.291 47 G HA3 0.516 4.473 3.960 -0.005 0.000 0.291 47 G C -1.563 173.033 174.900 -0.507 0.000 1.450 47 G CA -0.620 44.326 45.100 -0.257 0.000 0.790 47 G HN 0.300 nan 8.290 nan 0.000 0.496 48 F N -0.648 119.173 119.950 -0.215 0.000 2.461 48 F HA 0.438 4.962 4.527 -0.006 0.000 0.337 48 F C 0.956 176.795 175.800 0.064 0.000 1.079 48 F CA -0.901 56.876 58.000 -0.372 0.000 1.032 48 F CB 1.726 40.265 39.000 -0.769 0.000 1.327 48 F HN 0.323 nan 8.300 nan 0.000 0.491 49 D N -0.393 120.156 120.400 0.248 0.000 2.369 49 D HA 0.076 4.713 4.640 -0.005 0.000 0.211 49 D C -0.196 176.127 176.300 0.038 0.000 1.077 49 D CA 0.552 54.715 54.000 0.270 0.000 0.842 49 D CB 0.550 41.476 40.800 0.209 0.000 0.947 49 D HN 0.400 nan 8.370 nan 0.000 0.509 50 S N -1.343 114.189 115.700 -0.281 0.000 2.588 50 S HA 0.557 5.024 4.470 -0.005 0.000 0.269 50 S C 0.750 174.904 174.600 -0.744 0.000 1.157 50 S CA -0.348 57.289 58.200 -0.940 0.000 0.824 50 S CB 1.871 64.791 63.200 -0.468 0.000 1.126 50 S HN -0.103 nan 8.310 nan 0.000 0.464 51 A N 1.647 123.930 122.820 -0.895 0.000 1.883 51 A HA -0.084 4.233 4.320 -0.005 0.000 0.217 51 A C 1.997 179.564 177.584 -0.028 0.000 1.186 51 A CA 2.018 53.964 52.037 -0.152 0.000 0.624 51 A CB -1.018 17.939 19.000 -0.070 0.000 0.822 51 A HN 0.884 nan 8.150 nan 0.000 0.444 52 K N -0.443 119.869 120.400 -0.147 0.000 2.113 52 K HA -0.211 4.106 4.320 -0.005 0.000 0.208 52 K C 1.955 178.432 176.600 -0.204 0.000 1.047 52 K CA 1.728 57.931 56.287 -0.140 0.000 0.928 52 K CB -0.161 32.243 32.500 -0.160 0.000 0.716 52 K HN 0.675 nan 8.250 nan 0.000 0.446 53 E N -0.809 119.203 120.200 -0.314 0.000 2.077 53 E HA -0.204 4.143 4.350 -0.005 0.000 0.193 53 E C 1.859 178.043 176.600 -0.693 0.000 0.989 53 E CA 1.406 57.420 56.400 -0.643 0.000 0.800 53 E CB -0.103 29.071 29.700 -0.877 0.000 0.746 53 E HN 0.391 nan 8.360 nan 0.000 0.452 54 Y N 0.721 120.914 120.300 -0.178 0.000 2.145 54 Y HA -0.197 4.350 4.550 -0.005 0.000 0.286 54 Y C 2.229 178.085 175.900 -0.074 0.000 1.145 54 Y CA 1.000 59.128 58.100 0.047 0.000 1.148 54 Y CB -0.135 38.430 38.460 0.175 0.000 0.981 54 Y HN 0.011 nan 8.280 nan 0.000 0.507 55 L N -0.444 120.813 121.223 0.057 0.000 2.141 55 L HA -0.171 4.165 4.340 -0.005 0.000 0.209 55 L C 1.961 178.773 176.870 -0.097 0.000 1.094 55 L CA 1.399 56.226 54.840 -0.022 0.000 0.763 55 L CB -0.423 41.619 42.059 -0.027 0.000 0.908 55 L HN 0.334 nan 8.230 nan 0.000 0.437 56 E N 0.050 120.144 120.200 -0.177 0.000 2.140 56 E HA -0.087 4.260 4.350 -0.005 0.000 0.191 56 E C 1.931 178.381 176.600 -0.250 0.000 0.973 56 E CA 0.581 56.859 56.400 -0.203 0.000 0.829 56 E CB 0.259 29.823 29.700 -0.226 0.000 0.781 56 E HN 0.490 nan 8.360 nan 0.000 0.466 57 K N 0.068 120.234 120.400 -0.389 0.000 2.108 57 K HA 0.042 4.359 4.320 -0.005 0.000 0.204 57 K C 0.331 176.814 176.600 -0.195 0.000 1.036 57 K CA 0.675 56.719 56.287 -0.405 0.000 0.965 57 K CB 0.445 32.475 32.500 -0.783 0.000 0.804 57 K HN -0.122 nan 8.250 nan 0.000 0.454 58 D N -1.382 118.979 120.400 -0.064 0.000 2.688 58 D HA 0.228 4.865 4.640 -0.005 0.000 0.210 58 D C -0.873 175.563 176.300 0.227 0.000 1.333 58 D CA -0.300 53.761 54.000 0.101 0.000 0.920 58 D CB 1.662 42.573 40.800 0.184 0.000 1.554 58 D HN 0.097 nan 8.370 nan 0.000 0.579 59 A N 3.161 126.018 122.820 0.062 0.000 2.238 59 A HA 0.053 4.370 4.320 -0.005 0.000 0.208 59 A C 1.007 178.646 177.584 0.092 0.000 1.177 59 A CA 0.579 52.682 52.037 0.109 0.000 0.804 59 A CB -0.406 18.589 19.000 -0.009 0.000 0.823 59 A HN 0.646 nan 8.150 nan 0.000 0.482 60 Y N 0.433 120.854 120.300 0.201 0.000 2.314 60 Y HA 0.050 4.597 4.550 -0.006 0.000 0.294 60 Y C -1.315 174.595 175.900 0.017 0.000 1.119 60 Y CA -0.414 57.638 58.100 -0.080 0.000 1.179 60 Y CB -1.050 37.119 38.460 -0.485 0.000 1.025 60 Y HN 0.153 nan 8.280 nan 0.000 0.541 61 P HA -0.052 nan 4.420 nan 0.000 0.257 61 P C 0.828 178.332 177.300 0.340 0.000 1.162 61 P CA 2.137 65.547 63.100 0.517 0.000 0.762 61 P CB 0.093 32.038 31.700 0.408 0.000 0.753 62 G N 2.124 111.094 108.800 0.282 0.000 2.189 62 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.267 62 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.267 62 G C 0.506 175.463 174.900 0.095 0.000 0.975 62 G CA 0.171 45.346 45.100 0.125 0.000 0.644 62 G HN 0.872 nan 8.290 nan 0.000 0.537 63 A N -0.318 122.579 122.820 0.129 0.000 2.332 63 A HA 0.684 5.000 4.320 -0.005 0.000 0.258 63 A C 0.729 178.389 177.584 0.126 0.000 1.087 63 A CA 0.967 53.052 52.037 0.081 0.000 0.802 63 A CB 0.415 19.502 19.000 0.145 0.000 1.042 63 A HN 0.685 nan 8.150 nan 0.000 0.489 64 T N 1.205 115.794 114.554 0.059 0.000 2.749 64 T HA 0.459 4.805 4.350 -0.005 0.000 0.295 64 T C 0.056 174.846 174.700 0.151 0.000 0.936 64 T CA 0.088 62.254 62.100 0.110 0.000 1.060 64 T CB 0.146 69.000 68.868 -0.022 0.000 0.904 64 T HN 1.129 nan 8.240 nan 0.000 0.500 65 V N 1.478 121.441 119.914 0.082 0.000 2.628 65 V HA 1.092 5.209 4.120 -0.005 0.000 0.306 65 V C 0.167 176.234 176.094 -0.045 0.000 1.045 65 V CA -0.294 62.012 62.300 0.009 0.000 0.905 65 V CB 1.377 33.063 31.823 -0.229 0.000 0.997 65 V HN 1.051 nan 8.190 nan 0.000 0.436 66 G N 3.306 112.101 108.800 -0.008 0.000 2.335 66 G HA2 0.437 4.394 3.960 -0.005 0.000 0.291 66 G HA3 0.437 4.394 3.960 -0.005 0.000 0.291 66 G C -2.929 171.894 174.900 -0.128 0.000 1.261 66 G CA 0.111 45.120 45.100 -0.152 0.000 0.871 66 G HN 0.450 nan 8.290 nan 0.000 0.491 67 P HA 0.078 nan 4.420 nan 0.000 0.222 67 P C 0.850 177.817 177.300 -0.554 0.000 1.147 67 P CA 1.775 64.555 63.100 -0.534 0.000 0.790 67 P CB 0.004 31.370 31.700 -0.557 0.000 0.780 68 T N -2.915 111.484 114.554 -0.258 0.000 2.786 68 T HA 0.744 5.091 4.350 -0.005 0.000 0.283 68 T C -0.258 174.426 174.700 -0.027 0.000 0.992 68 T CA -1.076 60.954 62.100 -0.117 0.000 0.954 68 T CB 1.686 70.597 68.868 0.071 0.000 0.934 68 T HN 0.007 nan 8.240 nan 0.000 0.440 69 A N 2.790 125.576 122.820 -0.056 0.000 2.331 69 A HA 0.910 5.227 4.320 -0.005 0.000 0.283 69 A C 1.097 178.757 177.584 0.126 0.000 1.142 69 A CA 0.299 52.379 52.037 0.072 0.000 0.812 69 A CB -0.382 18.583 19.000 -0.058 0.000 1.074 69 A HN 2.265 nan 8.150 nan 0.000 0.497 70 G N 1.480 110.430 108.800 0.251 0.000 2.526 70 G HA2 -0.057 3.900 3.960 -0.005 0.000 0.250 70 G HA3 -0.057 3.900 3.960 -0.005 0.000 0.250 70 G C -0.543 174.262 174.900 -0.158 0.000 1.289 70 G CA -0.548 44.528 45.100 -0.041 0.000 0.947 70 G HN 0.970 nan 8.290 nan 0.000 0.517 71 R N -0.688 119.720 120.500 -0.154 0.000 2.312 71 R HA 0.616 4.953 4.340 -0.005 0.000 0.311 71 R C -0.216 176.045 176.300 -0.066 0.000 1.004 71 R CA -0.552 55.473 56.100 -0.126 0.000 0.902 71 R CB 1.269 31.487 30.300 -0.138 0.000 1.073 71 R HN 0.411 nan 8.270 nan 0.000 0.457 72 I N 2.933 123.478 120.570 -0.042 0.000 2.328 72 I HA 0.151 4.318 4.170 -0.005 0.000 0.287 72 I C 0.320 176.420 176.117 -0.030 0.000 1.012 72 I CA -0.643 60.642 61.300 -0.024 0.000 1.195 72 I CB 1.399 39.396 38.000 -0.005 0.000 1.350 72 I HN 0.397 nan 8.210 nan 0.000 0.464 73 K N 6.849 127.231 120.400 -0.031 0.000 2.473 73 K HA -0.110 4.207 4.320 -0.005 0.000 0.277 73 K C 0.044 176.631 176.600 -0.023 0.000 1.052 73 K CA 0.544 56.813 56.287 -0.029 0.000 1.114 73 K CB 0.231 32.714 32.500 -0.028 0.000 0.869 73 K HN 0.626 nan 8.250 nan 0.000 0.481 74 D N 3.046 123.433 120.400 -0.022 0.000 3.039 74 D HA -0.206 4.431 4.640 -0.005 0.000 0.222 74 D C 0.634 176.923 176.300 -0.019 0.000 1.179 74 D CA 1.517 55.507 54.000 -0.018 0.000 0.880 74 D CB -1.443 39.347 40.800 -0.016 0.000 1.115 74 D HN 1.043 nan 8.370 nan 0.000 0.416 75 G N -0.230 108.558 108.800 -0.021 0.000 2.258 75 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.274 75 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.274 75 G C 0.069 174.950 174.900 -0.032 0.000 1.021 75 G CA 0.664 45.747 45.100 -0.029 0.000 0.798 75 G HN 0.521 nan 8.290 nan 0.000 0.507 76 L N 0.819 122.031 121.223 -0.018 0.000 2.287 76 L HA 0.753 5.090 4.340 -0.005 0.000 0.287 76 L C 0.309 177.184 176.870 0.008 0.000 1.022 76 L CA -0.859 53.978 54.840 -0.005 0.000 0.814 76 L CB 1.842 43.898 42.059 -0.005 0.000 1.217 76 L HN 0.536 nan 8.230 nan 0.000 0.420 77 V N 1.559 121.492 119.914 0.032 0.000 3.001 77 V HA 0.642 4.759 4.120 -0.005 0.000 0.314 77 V C -0.640 175.518 176.094 0.107 0.000 1.099 77 V CA -1.023 61.306 62.300 0.048 0.000 0.989 77 V CB 1.894 33.731 31.823 0.023 0.000 1.040 77 V HN 0.697 nan 8.190 nan 0.000 0.434 78 K N 2.563 123.018 120.400 0.091 0.000 2.339 78 K HA 0.699 5.016 4.320 -0.005 0.000 0.264 78 K C -1.404 175.267 176.600 0.119 0.000 0.986 78 K CA -0.480 55.877 56.287 0.117 0.000 0.866 78 K CB 1.508 34.049 32.500 0.069 0.000 1.103 78 K HN 0.737 nan 8.250 nan 0.000 0.441 79 I N 2.775 123.461 120.570 0.194 0.000 2.382 79 I HA 0.085 4.252 4.170 -0.005 0.000 0.285 79 I C -0.260 175.942 176.117 0.142 0.000 1.007 79 I CA -0.454 60.908 61.300 0.104 0.000 1.142 79 I CB 1.790 39.730 38.000 -0.100 0.000 1.289 79 I HN 0.635 nan 8.210 nan 0.000 0.453 80 S N 4.719 120.468 115.700 0.083 0.000 3.572 80 S HA -0.189 4.278 4.470 -0.005 0.000 0.394 80 S C 1.272 175.921 174.600 0.083 0.000 0.923 80 S CA 0.691 58.936 58.200 0.074 0.000 1.291 80 S CB -1.206 62.033 63.200 0.066 0.000 0.914 80 S HN 1.340 nan 8.310 nan 0.000 0.545 81 G N 0.152 108.994 108.800 0.070 0.000 2.228 81 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.270 81 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.270 81 G C -0.033 174.901 174.900 0.057 0.000 0.976 81 G CA 1.139 46.271 45.100 0.053 0.000 0.636 81 G HN 0.710 nan 8.290 nan 0.000 0.542 82 K N 0.569 121.034 120.400 0.108 0.000 2.164 82 K HA 0.463 4.779 4.320 -0.005 0.000 0.258 82 K C -1.101 175.547 176.600 0.080 0.000 0.951 82 K CA -0.900 55.424 56.287 0.061 0.000 0.844 82 K CB 0.978 33.509 32.500 0.051 0.000 1.099 82 K HN 0.034 nan 8.250 nan 0.000 0.435 83 D N 1.462 121.817 120.400 -0.074 0.000 2.264 83 D HA 0.221 4.858 4.640 -0.005 0.000 0.250 83 D C -1.050 175.112 176.300 -0.229 0.000 1.113 83 D CA 0.273 54.244 54.000 -0.049 0.000 0.871 83 D CB 0.516 41.276 40.800 -0.068 0.000 1.167 83 D HN 0.223 nan 8.370 nan 0.000 0.447 84 Y N 1.020 121.295 120.300 -0.042 0.000 2.406 84 Y HA 0.445 4.995 4.550 -0.000 0.000 0.340 84 Y C -0.270 175.580 175.900 -0.083 0.000 0.975 84 Y CA -1.020 57.043 58.100 -0.062 0.000 1.056 84 Y CB 1.215 39.627 38.460 -0.080 0.000 1.210 84 Y HN 0.139 nan 8.280 nan 0.000 0.448 85 I N 4.457 125.051 120.570 0.041 0.000 2.321 85 I HA 0.346 4.513 4.170 -0.005 0.000 0.291 85 I C -0.445 175.649 176.117 -0.039 0.000 0.998 85 I CA -0.146 61.148 61.300 -0.009 0.000 1.227 85 I CB 0.583 38.569 38.000 -0.023 0.000 1.368 85 I HN 0.371 nan 8.210 nan 0.000 0.466 86 L N 4.579 125.744 121.223 -0.096 0.000 2.387 86 L HA 0.428 4.765 4.340 -0.005 0.000 0.266 86 L C 0.842 177.670 176.870 -0.070 0.000 1.059 86 L CA -0.933 53.803 54.840 -0.175 0.000 0.801 86 L CB 0.493 42.341 42.059 -0.353 0.000 1.223 86 L HN 0.606 nan 8.230 nan 0.000 0.456 87 N N 1.443 120.125 118.700 -0.029 0.000 2.357 87 N HA -0.066 4.671 4.740 -0.005 0.000 0.257 87 N C -1.026 174.502 175.510 0.031 0.000 1.250 87 N CA 0.295 53.362 53.050 0.029 0.000 0.862 87 N CB 0.546 39.081 38.487 0.081 0.000 1.066 87 N HN 0.540 nan 8.380 nan 0.000 0.468 88 Q N 2.258 122.072 119.800 0.024 0.000 2.372 88 Q HA 0.194 4.531 4.340 -0.005 0.000 0.259 88 Q C 0.213 176.232 176.000 0.032 0.000 0.993 88 Q CA -0.685 55.130 55.803 0.020 0.000 0.854 88 Q CB 0.928 29.669 28.738 0.006 0.000 1.231 88 Q HN 0.647 nan 8.270 nan 0.000 0.462 89 N N 1.528 120.252 118.700 0.041 0.000 2.171 89 N HA -0.025 4.712 4.740 -0.005 0.000 0.212 89 N C -0.386 175.149 175.510 0.041 0.000 1.184 89 N CA -0.034 53.048 53.050 0.053 0.000 0.888 89 N CB 0.871 39.411 38.487 0.089 0.000 1.038 89 N HN 0.524 nan 8.380 nan 0.000 0.517 90 E N 0.845 121.055 120.200 0.018 0.000 2.914 90 E HA 0.398 4.745 4.350 -0.005 0.000 0.246 90 E C 0.217 176.815 176.600 -0.003 0.000 1.146 90 E CA -0.131 56.272 56.400 0.004 0.000 0.803 90 E CB 0.070 29.756 29.700 -0.022 0.000 1.409 90 E HN 0.304 nan 8.360 nan 0.000 0.392 91 G N 4.545 113.349 108.800 0.005 0.000 2.583 91 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.292 91 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.292 91 G C -1.583 173.316 174.900 -0.001 0.000 1.203 91 G CA 0.134 45.234 45.100 0.001 0.000 0.987 91 G HN 0.517 nan 8.290 nan 0.000 0.554 92 P HA 0.189 nan 4.420 nan 0.000 0.249 92 P C 0.529 177.821 177.300 -0.013 0.000 1.229 92 P CA 0.716 63.811 63.100 -0.008 0.000 0.788 92 P CB 0.321 32.015 31.700 -0.011 0.000 1.072 93 Q N -0.059 119.731 119.800 -0.017 0.000 2.227 93 Q HA 0.375 4.711 4.340 -0.005 0.000 0.245 93 Q C -0.140 175.850 176.000 -0.016 0.000 0.926 93 Q CA 0.305 56.093 55.803 -0.025 0.000 0.895 93 Q CB 0.548 29.260 28.738 -0.044 0.000 1.230 93 Q HN -0.158 nan 8.270 nan 0.000 0.450 94 T N 2.470 117.015 114.554 -0.015 0.000 2.753 94 T HA 0.468 4.815 4.350 -0.005 0.000 0.297 94 T C -1.004 173.687 174.700 -0.016 0.000 0.981 94 T CA -0.487 61.619 62.100 0.009 0.000 0.956 94 T CB 0.070 68.951 68.868 0.021 0.000 0.936 94 T HN 0.317 nan 8.240 nan 0.000 0.463 95 L N 5.221 126.424 121.223 -0.034 0.000 2.313 95 L HA 0.469 4.806 4.340 -0.005 0.000 0.283 95 L C 0.041 176.863 176.870 -0.079 0.000 1.013 95 L CA -0.081 54.654 54.840 -0.176 0.000 0.816 95 L CB 0.191 42.110 42.059 -0.233 0.000 1.236 95 L HN 0.679 nan 8.230 nan 0.000 0.419 96 H N 4.296 123.352 119.070 -0.023 0.000 2.626 96 H HA -0.169 4.384 4.556 -0.005 0.000 0.317 96 H C 1.281 176.658 175.328 0.082 0.000 1.140 96 H CA 0.946 56.984 56.048 -0.015 0.000 1.134 96 H CB -1.446 28.257 29.762 -0.100 0.000 1.486 96 H HN 1.136 nan 8.280 nan 0.000 0.417 97 G N -1.860 107.074 108.800 0.224 0.000 2.162 97 G HA2 0.077 4.034 3.960 -0.005 0.000 0.260 97 G HA3 0.077 4.034 3.960 -0.005 0.000 0.260 97 G C 0.983 176.070 174.900 0.311 0.000 0.976 97 G CA 1.055 46.310 45.100 0.259 0.000 0.655 97 G HN 1.849 nan 8.290 nan 0.000 0.533 98 G N -0.792 108.156 108.800 0.247 0.000 2.655 98 G HA2 0.383 4.340 3.960 -0.005 0.000 0.680 98 G HA3 0.383 4.340 3.960 -0.005 0.000 0.680 98 G C -0.120 174.910 174.900 0.216 0.000 1.302 98 G CA 0.508 45.733 45.100 0.209 0.000 0.872 98 G HN 1.913 nan 8.290 nan 0.000 0.540 99 E N 0.430 120.727 120.200 0.162 0.000 2.404 99 E HA 0.426 4.773 4.350 -0.005 0.000 0.261 99 E C 0.032 176.712 176.600 0.134 0.000 1.074 99 E CA 0.353 56.842 56.400 0.148 0.000 0.917 99 E CB 0.495 30.251 29.700 0.094 0.000 0.965 99 E HN 0.622 nan 8.360 nan 0.000 0.433 100 E N -0.036 120.224 120.200 0.099 0.000 2.269 100 E HA -0.211 4.135 4.350 -0.005 0.000 0.223 100 E C -0.405 176.211 176.600 0.026 0.000 1.244 100 E CA 0.902 57.308 56.400 0.011 0.000 0.713 100 E CB -1.651 28.056 29.700 0.011 0.000 1.178 100 E HN 0.547 nan 8.360 nan 0.000 0.370 101 S N -0.528 115.244 115.700 0.121 0.000 2.596 101 S HA 0.363 4.830 4.470 -0.005 0.000 0.262 101 S C 2.002 176.675 174.600 0.123 0.000 1.218 101 S CA 0.033 58.350 58.200 0.194 0.000 0.998 101 S CB 0.534 63.951 63.200 0.362 0.000 1.060 101 S HN 0.427 nan 8.310 nan 0.000 0.552 102 I N 0.849 121.560 120.570 0.235 0.000 2.399 102 I HA -0.179 3.988 4.170 -0.005 0.000 0.254 102 I C 2.002 178.358 176.117 0.398 0.000 1.146 102 I CA 1.952 63.417 61.300 0.274 0.000 1.412 102 I CB -0.861 37.334 38.000 0.325 0.000 1.076 102 I HN 0.741 nan 8.210 nan 0.000 0.432 103 H N 1.335 120.536 119.070 0.219 0.000 2.546 103 H HA 0.006 4.559 4.556 -0.006 0.000 0.277 103 H C 1.743 177.128 175.328 0.095 0.000 1.004 103 H CA 1.381 57.517 56.048 0.147 0.000 1.231 103 H CB -0.949 28.873 29.762 0.100 0.000 1.382 103 H HN 0.580 nan 8.280 nan 0.000 0.580 104 T N -2.123 112.190 114.554 -0.402 0.000 3.054 104 T HA 0.192 4.539 4.350 -0.005 0.000 0.255 104 T C 0.520 175.182 174.700 -0.063 0.000 1.035 104 T CA -0.654 61.268 62.100 -0.298 0.000 0.941 104 T CB 0.535 69.164 68.868 -0.399 0.000 1.026 104 T HN 0.010 nan 8.240 nan 0.000 0.533 105 K N 1.386 121.820 120.400 0.056 0.000 2.118 105 K HA 0.511 4.828 4.320 -0.005 0.000 0.254 105 K C -0.453 176.292 176.600 0.242 0.000 0.961 105 K CA -0.795 55.547 56.287 0.092 0.000 0.876 105 K CB 1.877 34.376 32.500 -0.001 0.000 1.077 105 K HN 0.235 nan 8.250 nan 0.000 0.440 106 L N 2.315 123.648 121.223 0.184 0.000 2.278 106 L HA 0.202 4.539 4.340 -0.005 0.000 0.287 106 L C -0.453 176.619 176.870 0.337 0.000 1.072 106 L CA -0.636 54.363 54.840 0.265 0.000 0.819 106 L CB 0.136 42.303 42.059 0.181 0.000 1.176 106 L HN 0.335 nan 8.230 nan 0.000 0.435 107 W N 2.145 123.530 121.300 0.142 0.000 2.375 107 W HA 0.397 5.054 4.660 -0.005 0.000 0.336 107 W C 0.787 177.486 176.519 0.299 0.000 1.160 107 W CA -0.812 56.657 57.345 0.207 0.000 1.266 107 W CB 0.866 30.484 29.460 0.264 0.000 1.195 107 W HN 0.421 nan 8.180 nan 0.000 0.599 108 T N -0.125 114.685 114.554 0.426 0.000 2.849 108 T HA 0.656 5.003 4.350 -0.005 0.000 0.284 108 T C -0.922 174.020 174.700 0.404 0.000 1.004 108 T CA -0.271 62.008 62.100 0.298 0.000 1.021 108 T CB 1.062 70.001 68.868 0.118 0.000 1.013 108 T HN 0.453 nan 8.240 nan 0.000 0.527 109 Y N -2.377 117.984 120.300 0.102 0.000 2.656 109 Y HA 0.774 5.321 4.550 -0.006 0.000 0.334 109 Y C -1.321 174.518 175.900 -0.102 0.000 1.179 109 Y CA -1.291 56.762 58.100 -0.077 0.000 1.050 109 Y CB 1.308 39.546 38.460 -0.370 0.000 1.308 109 Y HN 0.752 nan 8.280 nan 0.000 0.456 110 E N 1.427 121.614 120.200 -0.022 0.000 2.292 110 E HA 0.593 4.940 4.350 -0.005 0.000 0.272 110 E C -1.705 174.901 176.600 0.010 0.000 0.881 110 E CA -1.223 55.146 56.400 -0.051 0.000 0.754 110 E CB 3.323 32.990 29.700 -0.056 0.000 1.201 110 E HN 0.537 nan 8.360 nan 0.000 0.425 111 V N 2.130 122.065 119.914 0.036 0.000 2.427 111 V HA 0.365 4.482 4.120 -0.005 0.000 0.286 111 V C -0.191 175.904 176.094 0.002 0.000 1.034 111 V CA -0.344 61.970 62.300 0.022 0.000 0.893 111 V CB 1.714 33.578 31.823 0.069 0.000 0.982 111 V HN 0.676 nan 8.190 nan 0.000 0.452 112 T N 3.303 117.853 114.554 -0.007 0.000 2.815 112 T HA 0.252 4.598 4.350 -0.005 0.000 0.289 112 T C -0.682 174.021 174.700 0.006 0.000 1.000 112 T CA -0.347 61.751 62.100 -0.003 0.000 0.958 112 T CB 0.956 69.818 68.868 -0.009 0.000 0.944 112 T HN 0.725 nan 8.240 nan 0.000 0.442 113 D N 3.425 123.831 120.400 0.011 0.000 2.347 113 D HA 0.230 4.867 4.640 -0.005 0.000 0.235 113 D C 0.402 176.707 176.300 0.009 0.000 1.149 113 D CA -0.508 53.502 54.000 0.016 0.000 0.850 113 D CB 0.693 41.505 40.800 0.020 0.000 1.061 113 D HN 0.443 nan 8.370 nan 0.000 0.487 114 L N 3.251 124.479 121.223 0.008 0.000 2.872 114 L HA 0.338 4.675 4.340 -0.005 0.000 0.245 114 L C 1.758 178.628 176.870 -0.000 0.000 1.211 114 L CA -0.130 54.710 54.840 0.001 0.000 1.013 114 L CB -0.028 42.028 42.059 -0.005 0.000 1.326 114 L HN 0.691 nan 8.230 nan 0.000 0.525 115 G N 1.392 110.196 108.800 0.006 0.000 5.306 115 G HA2 -0.456 3.500 3.960 -0.005 0.000 0.318 115 G HA3 -0.456 3.500 3.960 -0.005 0.000 0.318 115 G C 1.026 175.926 174.900 -0.001 0.000 1.413 115 G CA 0.537 45.639 45.100 0.004 0.000 0.981 115 G HN 0.387 nan 8.290 nan 0.000 0.788 116 A N 1.156 123.969 122.820 -0.012 0.000 2.206 116 A HA 0.529 4.845 4.320 -0.005 0.000 0.211 116 A C 0.893 178.455 177.584 -0.036 0.000 1.158 116 A CA 2.102 54.123 52.037 -0.026 0.000 0.761 116 A CB -0.120 18.861 19.000 -0.031 0.000 0.801 116 A HN 0.923 nan 8.150 nan 0.000 0.473 117 E N -0.699 119.491 120.200 -0.016 0.000 2.308 117 E HA 0.532 4.879 4.350 -0.005 0.000 0.275 117 E C -2.006 174.609 176.600 0.024 0.000 0.890 117 E CA -0.518 55.880 56.400 -0.004 0.000 0.754 117 E CB 2.214 31.908 29.700 -0.011 0.000 1.207 117 E HN -0.057 nan 8.360 nan 0.000 0.426 118 V N 3.773 123.723 119.914 0.061 0.000 2.540 118 V HA 0.354 4.471 4.120 -0.005 0.000 0.302 118 V C -0.674 175.458 176.094 0.062 0.000 1.035 118 V CA -0.679 61.660 62.300 0.064 0.000 0.873 118 V CB 1.781 33.659 31.823 0.092 0.000 0.992 118 V HN 0.699 nan 8.190 nan 0.000 0.428 119 Q N 2.872 122.683 119.800 0.018 0.000 2.312 119 Q HA 0.705 5.042 4.340 -0.005 0.000 0.263 119 Q C -1.321 174.633 176.000 -0.077 0.000 0.995 119 Q CA -0.707 55.086 55.803 -0.016 0.000 0.853 119 Q CB 2.841 31.568 28.738 -0.019 0.000 1.300 119 Q HN 0.581 nan 8.270 nan 0.000 0.448 120 V N 2.637 122.452 119.914 -0.164 0.000 2.349 120 V HA 0.309 4.426 4.120 -0.005 0.000 0.284 120 V C -0.439 175.397 176.094 -0.431 0.000 1.014 120 V CA -0.744 61.348 62.300 -0.346 0.000 0.826 120 V CB 1.193 32.718 31.823 -0.496 0.000 1.009 120 V HN 0.597 nan 8.190 nan 0.000 0.431 121 K N 4.942 125.141 120.400 -0.335 0.000 2.281 121 K HA 0.550 4.867 4.320 -0.005 0.000 0.272 121 K C -1.323 175.160 176.600 -0.194 0.000 1.048 121 K CA -0.407 55.767 56.287 -0.187 0.000 0.898 121 K CB 0.571 33.043 32.500 -0.046 0.000 1.128 121 K HN 0.466 nan 8.250 nan 0.000 0.460 122 F N 1.522 121.541 119.950 0.116 0.000 2.404 122 F HA 0.317 4.841 4.527 -0.005 0.000 0.339 122 F C 0.405 176.501 175.800 0.494 0.000 1.105 122 F CA -0.388 57.779 58.000 0.278 0.000 1.087 122 F CB 1.993 41.026 39.000 0.055 0.000 1.143 122 F HN 0.329 nan 8.300 nan 0.000 0.491 123 S N 3.294 119.427 115.700 0.721 0.000 2.542 123 S HA 0.855 5.322 4.470 -0.005 0.000 0.293 123 S C -1.531 173.168 174.600 0.164 0.000 1.089 123 S CA -0.653 57.822 58.200 0.458 0.000 0.961 123 S CB 2.210 65.538 63.200 0.213 0.000 1.062 123 S HN 0.516 nan 8.310 nan 0.000 0.483 124 L N 1.744 122.862 121.223 -0.176 0.000 2.612 124 L HA 0.625 4.962 4.340 -0.005 0.000 0.256 124 L C -1.898 174.777 176.870 -0.324 0.000 0.949 124 L CA -0.426 54.118 54.840 -0.493 0.000 0.867 124 L CB 1.709 42.918 42.059 -1.417 0.000 1.417 124 L HN 0.488 nan 8.230 nan 0.000 0.414 125 V N 2.404 122.169 119.914 -0.248 0.000 2.398 125 V HA 0.551 4.668 4.120 -0.005 0.000 0.286 125 V C 0.020 176.017 176.094 -0.161 0.000 1.026 125 V CA -0.432 61.772 62.300 -0.162 0.000 0.868 125 V CB 1.622 33.384 31.823 -0.102 0.000 0.982 125 V HN 0.767 nan 8.190 nan 0.000 0.443 126 S N 4.853 120.478 115.700 -0.127 0.000 2.411 126 S HA 0.344 4.811 4.470 -0.005 0.000 0.294 126 S C 0.167 174.738 174.600 -0.050 0.000 1.115 126 S CA -0.744 57.404 58.200 -0.088 0.000 1.071 126 S CB -0.291 62.869 63.200 -0.068 0.000 0.967 126 S HN 0.813 nan 8.310 nan 0.000 0.488 127 N N 3.486 122.166 118.700 -0.033 0.000 2.416 127 N HA 0.083 4.820 4.740 -0.005 0.000 0.246 127 N C -0.358 175.160 175.510 0.013 0.000 1.260 127 N CA -0.110 52.932 53.050 -0.013 0.000 0.897 127 N CB 0.276 38.758 38.487 -0.007 0.000 1.110 127 N HN 0.674 nan 8.380 nan 0.000 0.439 128 D N -0.258 120.150 120.400 0.013 0.000 2.488 128 D HA 0.226 4.863 4.640 -0.005 0.000 0.238 128 D C 1.222 177.553 176.300 0.050 0.000 1.138 128 D CA 1.525 55.544 54.000 0.031 0.000 0.873 128 D CB 0.096 40.910 40.800 0.022 0.000 1.183 128 D HN 0.679 nan 8.370 nan 0.000 0.458 129 G N 2.509 111.355 108.800 0.076 0.000 2.205 129 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.261 129 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.261 129 G C 0.615 175.577 174.900 0.103 0.000 0.980 129 G CA 0.407 45.560 45.100 0.087 0.000 0.632 129 G HN 0.723 nan 8.290 nan 0.000 0.533 130 T N 1.863 116.484 114.554 0.112 0.000 2.792 130 T HA 0.319 4.666 4.350 -0.005 0.000 0.286 130 T C 1.078 175.911 174.700 0.222 0.000 0.970 130 T CA 1.003 63.177 62.100 0.124 0.000 1.187 130 T CB 0.153 69.073 68.868 0.086 0.000 0.915 130 T HN 0.597 nan 8.240 nan 0.000 0.529 131 N N 2.084 120.887 118.700 0.171 0.000 2.713 131 N HA -0.237 4.500 4.740 -0.005 0.000 0.251 131 N C 1.121 176.688 175.510 0.094 0.000 1.117 131 N CA 1.857 55.021 53.050 0.192 0.000 0.770 131 N CB -1.390 37.277 38.487 0.301 0.000 1.137 131 N HN 1.154 nan 8.380 nan 0.000 0.566 132 G N -2.691 106.147 108.800 0.064 0.000 2.175 132 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.244 132 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.244 132 G C -0.110 174.748 174.900 -0.071 0.000 0.982 132 G CA 0.248 45.337 45.100 -0.019 0.000 0.641 132 G HN 0.431 nan 8.290 nan 0.000 0.527 133 Y N 1.618 121.934 120.300 0.028 0.000 2.359 133 Y HA 0.465 5.012 4.550 -0.004 0.000 0.334 133 Y C -1.727 174.143 175.900 -0.050 0.000 1.058 133 Y CA -2.024 56.061 58.100 -0.024 0.000 1.244 133 Y CB 0.844 39.305 38.460 0.001 0.000 1.187 133 Y HN -0.013 nan 8.280 nan 0.000 0.510 134 P HA 0.199 nan 4.420 nan 0.000 0.268 134 P C 0.174 177.482 177.300 0.014 0.000 1.205 134 P CA 0.284 63.367 63.100 -0.028 0.000 0.771 134 P CB 1.102 32.707 31.700 -0.158 0.000 0.858 135 G N 1.519 110.325 108.800 0.011 0.000 2.694 135 G HA2 0.422 4.379 3.960 -0.005 0.000 0.246 135 G HA3 0.422 4.379 3.960 -0.005 0.000 0.246 135 G C -1.162 173.732 174.900 -0.011 0.000 1.205 135 G CA -0.788 44.308 45.100 -0.007 0.000 0.891 135 G HN 0.542 nan 8.290 nan 0.000 0.515 136 K N -0.616 119.772 120.400 -0.019 0.000 2.180 136 K HA 0.567 4.883 4.320 -0.005 0.000 0.251 136 K C -0.698 175.865 176.600 -0.061 0.000 1.014 136 K CA -0.118 56.151 56.287 -0.032 0.000 0.913 136 K CB 1.139 33.619 32.500 -0.033 0.000 1.008 136 K HN 0.302 nan 8.250 nan 0.000 0.490 137 I N 1.688 122.209 120.570 -0.081 0.000 2.418 137 I HA 0.143 4.310 4.170 -0.005 0.000 0.287 137 I C -0.545 175.492 176.117 -0.133 0.000 1.008 137 I CA -0.741 60.476 61.300 -0.139 0.000 1.104 137 I CB 1.857 39.752 38.000 -0.175 0.000 1.264 137 I HN 0.632 nan 8.210 nan 0.000 0.438 138 E N 7.755 127.877 120.200 -0.130 0.000 2.089 138 E HA 0.448 4.795 4.350 -0.005 0.000 0.284 138 E C -0.821 175.730 176.600 -0.081 0.000 1.023 138 E CA -0.289 56.057 56.400 -0.089 0.000 0.819 138 E CB 1.235 30.902 29.700 -0.055 0.000 1.076 138 E HN 0.490 nan 8.360 nan 0.000 0.396 139 M N 1.709 121.286 119.600 -0.039 0.000 2.537 139 M HA 0.370 4.846 4.480 -0.005 0.000 0.324 139 M C -0.148 176.289 176.300 0.229 0.000 1.187 139 M CA -0.717 54.637 55.300 0.090 0.000 0.993 139 M CB 2.085 34.802 32.600 0.194 0.000 1.666 139 M HN 0.399 nan 8.290 nan 0.000 0.461 140 S N 0.944 116.834 115.700 0.316 0.000 2.546 140 S HA 0.772 5.239 4.470 -0.005 0.000 0.272 140 S C -1.430 173.339 174.600 0.282 0.000 1.140 140 S CA -0.795 57.614 58.200 0.349 0.000 0.920 140 S CB 1.694 65.020 63.200 0.209 0.000 1.083 140 S HN 0.462 nan 8.310 nan 0.000 0.476 141 V N 2.845 122.894 119.914 0.224 0.000 2.483 141 V HA 0.579 4.696 4.120 -0.005 0.000 0.297 141 V C -0.361 175.672 176.094 -0.102 0.000 1.027 141 V CA -0.425 61.814 62.300 -0.102 0.000 0.855 141 V CB 1.828 33.456 31.823 -0.324 0.000 0.995 141 V HN 1.029 nan 8.190 nan 0.000 0.424 142 T N 4.590 119.015 114.554 -0.215 0.000 2.756 142 T HA 0.473 4.820 4.350 -0.005 0.000 0.290 142 T C -0.505 174.037 174.700 -0.264 0.000 0.985 142 T CA -0.365 61.649 62.100 -0.143 0.000 0.955 142 T CB 0.233 69.090 68.868 -0.018 0.000 0.930 142 T HN 0.570 nan 8.240 nan 0.000 0.451 143 H N 2.176 121.165 119.070 -0.135 0.000 2.467 143 H HA 0.576 5.129 4.556 -0.005 0.000 0.326 143 H C 0.103 175.350 175.328 -0.136 0.000 1.094 143 H CA -0.391 55.557 56.048 -0.167 0.000 1.253 143 H CB 1.565 30.878 29.762 -0.749 0.000 1.439 143 H HN 0.708 nan 8.280 nan 0.000 0.479 144 S N 2.913 118.747 115.700 0.224 0.000 2.570 144 S HA 0.631 5.098 4.470 -0.005 0.000 0.286 144 S C -1.151 173.713 174.600 0.441 0.000 1.099 144 S CA -0.865 57.468 58.200 0.222 0.000 0.913 144 S CB 2.410 65.683 63.200 0.122 0.000 1.085 144 S HN 0.354 nan 8.310 nan 0.000 0.480 145 F N 2.097 122.143 119.950 0.160 0.000 2.569 145 F HA 0.651 5.175 4.527 -0.005 0.000 0.312 145 F C -1.238 174.628 175.800 0.110 0.000 1.109 145 F CA -0.891 57.205 58.000 0.160 0.000 0.919 145 F CB 1.890 40.964 39.000 0.123 0.000 1.211 145 F HN 0.943 nan 8.300 nan 0.000 0.446 146 D N 1.901 122.066 120.400 -0.392 0.000 2.687 146 D HA 0.269 4.905 4.640 -0.005 0.000 0.264 146 D C -0.068 175.945 176.300 -0.477 0.000 1.091 146 D CA -0.484 53.328 54.000 -0.313 0.000 1.123 146 D CB 0.642 41.358 40.800 -0.139 0.000 1.407 146 D HN 0.325 nan 8.370 nan 0.000 0.591 147 D N -0.850 119.406 120.400 -0.240 0.000 2.348 147 D HA -0.043 4.594 4.640 -0.005 0.000 0.216 147 D C 0.172 176.378 176.300 -0.156 0.000 0.970 147 D CA 0.677 54.568 54.000 -0.182 0.000 0.889 147 D CB 0.024 40.770 40.800 -0.089 0.000 0.912 147 D HN 0.390 nan 8.370 nan 0.000 0.524 148 D N 0.602 120.907 120.400 -0.158 0.000 2.328 148 D HA -0.006 4.631 4.640 -0.005 0.000 0.221 148 D C 0.128 176.372 176.300 -0.093 0.000 1.072 148 D CA -0.055 53.891 54.000 -0.091 0.000 0.850 148 D CB 0.219 40.990 40.800 -0.049 0.000 0.922 148 D HN 0.021 nan 8.370 nan 0.000 0.516 149 N N 1.094 119.675 118.700 -0.199 0.000 2.776 149 N HA -0.158 4.579 4.740 -0.005 0.000 0.250 149 N C -0.557 175.123 175.510 0.284 0.000 1.112 149 N CA 0.707 53.765 53.050 0.013 0.000 0.733 149 N CB -1.192 37.378 38.487 0.138 0.000 1.097 149 N HN 0.410 nan 8.380 nan 0.000 0.558 150 K N 0.125 120.593 120.400 0.113 0.000 2.240 150 K HA 0.247 4.564 4.320 -0.005 0.000 0.271 150 K C -0.152 176.749 176.600 0.502 0.000 1.018 150 K CA -0.595 55.865 56.287 0.288 0.000 0.874 150 K CB 1.198 33.766 32.500 0.112 0.000 1.098 150 K HN 0.138 nan 8.250 nan 0.000 0.458 151 W N 5.970 127.504 121.300 0.390 0.000 2.291 151 W HA 0.288 4.945 4.660 -0.005 0.000 0.312 151 W C -0.783 175.892 176.519 0.260 0.000 1.061 151 W CA -1.193 56.328 57.345 0.293 0.000 1.296 151 W CB 0.458 29.839 29.460 -0.132 0.000 1.223 151 W HN 0.419 nan 8.180 nan 0.000 0.421 152 K N 6.834 127.397 120.400 0.270 0.000 2.207 152 K HA 0.641 4.958 4.320 -0.005 0.000 0.255 152 K C -1.221 175.343 176.600 -0.060 0.000 0.941 152 K CA -0.663 55.612 56.287 -0.019 0.000 0.825 152 K CB 1.128 33.646 32.500 0.030 0.000 1.119 152 K HN 0.541 nan 8.250 nan 0.000 0.430 153 I N 3.356 123.801 120.570 -0.208 0.000 2.389 153 I HA 0.242 4.409 4.170 -0.005 0.000 0.288 153 I C -0.915 175.064 176.117 -0.229 0.000 0.999 153 I CA -0.951 60.162 61.300 -0.313 0.000 1.129 153 I CB 1.450 39.213 38.000 -0.394 0.000 1.288 153 I HN 0.634 nan 8.210 nan 0.000 0.444 154 H N 6.084 124.926 119.070 -0.380 0.000 2.589 154 H HA 0.515 5.068 4.556 -0.005 0.000 0.335 154 H C -1.699 173.488 175.328 -0.236 0.000 1.019 154 H CA -0.520 55.410 56.048 -0.198 0.000 1.213 154 H CB 0.873 30.578 29.762 -0.095 0.000 1.472 154 H HN 0.358 nan 8.280 nan 0.000 0.508 155 Y N 2.616 122.668 120.300 -0.413 0.000 2.361 155 Y HA 0.423 4.970 4.550 -0.005 0.000 0.332 155 Y C 0.124 175.892 175.900 -0.221 0.000 1.101 155 Y CA -0.588 57.424 58.100 -0.146 0.000 1.137 155 Y CB 1.517 40.093 38.460 0.194 0.000 1.207 155 Y HN 0.577 nan 8.280 nan 0.000 0.463 156 E N 1.423 121.727 120.200 0.173 0.000 2.331 156 E HA 0.843 5.190 4.350 -0.005 0.000 0.275 156 E C -1.518 175.184 176.600 0.170 0.000 0.895 156 E CA -1.224 55.271 56.400 0.158 0.000 0.753 156 E CB 2.534 32.274 29.700 0.067 0.000 1.216 156 E HN 0.641 nan 8.360 nan 0.000 0.434 157 A N 2.383 125.255 122.820 0.087 0.000 2.589 157 A HA 0.767 5.084 4.320 -0.005 0.000 0.296 157 A C -1.563 175.928 177.584 -0.155 0.000 1.062 157 A CA -0.568 51.358 52.037 -0.184 0.000 0.686 157 A CB 1.088 19.591 19.000 -0.828 0.000 1.282 157 A HN 0.526 nan 8.150 nan 0.000 0.404 158 I N 0.830 121.290 120.570 -0.183 0.000 2.607 158 I HA 0.529 4.696 4.170 -0.005 0.000 0.290 158 I C -0.078 175.948 176.117 -0.152 0.000 1.129 158 I CA -0.512 60.712 61.300 -0.126 0.000 1.042 158 I CB 2.364 40.330 38.000 -0.058 0.000 1.242 158 I HN 0.553 nan 8.210 nan 0.000 0.421 159 S N 2.446 118.069 115.700 -0.128 0.000 2.532 159 S HA 0.350 4.817 4.470 -0.005 0.000 0.301 159 S C 0.147 174.711 174.600 -0.059 0.000 1.083 159 S CA -0.481 57.656 58.200 -0.106 0.000 1.025 159 S CB 1.547 64.680 63.200 -0.112 0.000 1.056 159 S HN 0.613 nan 8.310 nan 0.000 0.494 160 D N 2.117 122.489 120.400 -0.046 0.000 2.317 160 D HA 0.207 4.843 4.640 -0.005 0.000 0.211 160 D C -0.003 176.286 176.300 -0.018 0.000 0.966 160 D CA 1.146 55.130 54.000 -0.027 0.000 0.876 160 D CB 0.289 41.078 40.800 -0.019 0.000 0.927 160 D HN 0.440 nan 8.370 nan 0.000 0.519 161 K N 0.168 120.553 120.400 -0.024 0.000 2.482 161 K HA 0.249 4.566 4.320 -0.005 0.000 0.257 161 K C -1.260 175.323 176.600 -0.028 0.000 0.969 161 K CA -0.899 55.377 56.287 -0.017 0.000 0.842 161 K CB 1.853 34.345 32.500 -0.013 0.000 1.359 161 K HN -0.260 nan 8.250 nan 0.000 0.441 162 D N 1.500 121.887 120.400 -0.022 0.000 2.450 162 D HA 0.083 4.720 4.640 -0.005 0.000 0.247 162 D C 0.006 176.266 176.300 -0.067 0.000 1.162 162 D CA 0.954 54.939 54.000 -0.025 0.000 0.879 162 D CB 1.068 41.865 40.800 -0.006 0.000 1.163 162 D HN 0.387 nan 8.370 nan 0.000 0.472 163 T N 0.258 114.784 114.554 -0.046 0.000 2.587 163 T HA 0.629 4.976 4.350 -0.005 0.000 0.282 163 T C -1.405 173.306 174.700 0.017 0.000 1.018 163 T CA -0.496 61.574 62.100 -0.050 0.000 1.120 163 T CB 0.710 69.573 68.868 -0.009 0.000 1.538 163 T HN 0.124 nan 8.240 nan 0.000 0.480 164 V N 0.156 120.129 119.914 0.098 0.000 2.823 164 V HA 0.966 5.083 4.120 -0.005 0.000 0.312 164 V C -1.460 174.765 176.094 0.217 0.000 1.072 164 V CA -0.851 61.531 62.300 0.137 0.000 0.937 164 V CB 1.582 33.479 31.823 0.124 0.000 1.013 164 V HN 0.782 nan 8.190 nan 0.000 0.430 165 F N 3.170 123.068 119.950 -0.086 0.000 2.623 165 F HA 0.728 5.251 4.527 -0.006 0.000 0.323 165 F C -0.646 174.986 175.800 -0.279 0.000 1.158 165 F CA -0.334 57.518 58.000 -0.247 0.000 1.030 165 F CB 2.129 40.895 39.000 -0.390 0.000 1.280 165 F HN 0.823 nan 8.300 nan 0.000 0.474 166 N N 6.209 124.524 118.700 -0.641 0.000 3.029 166 N HA 0.262 4.999 4.740 -0.005 0.000 0.198 166 N C -3.321 171.893 175.510 -0.494 0.000 1.444 166 N CA -1.034 51.777 53.050 -0.398 0.000 0.784 166 N CB 1.471 39.874 38.487 -0.140 0.000 1.539 166 N HN 0.145 nan 8.380 nan 0.000 0.582 167 P HA 0.388 nan 4.420 nan 0.000 0.279 167 P C -0.414 176.595 177.300 -0.485 0.000 1.276 167 P CA -0.100 62.631 63.100 -0.616 0.000 0.801 167 P CB 1.776 33.023 31.700 -0.754 0.000 1.127 168 T N -1.840 112.539 114.554 -0.292 0.000 2.762 168 T HA 0.635 4.982 4.350 -0.005 0.000 0.301 168 T C -1.111 173.639 174.700 0.083 0.000 1.299 168 T CA -0.647 61.367 62.100 -0.143 0.000 1.005 168 T CB 0.854 69.665 68.868 -0.095 0.000 1.377 168 T HN 0.476 nan 8.240 nan 0.000 0.504 169 G N 0.552 109.470 108.800 0.198 0.000 2.417 169 G HA2 0.458 4.415 3.960 -0.005 0.000 0.320 169 G HA3 0.458 4.415 3.960 -0.005 0.000 0.320 169 G C -0.268 174.724 174.900 0.153 0.000 1.204 169 G CA -0.193 45.066 45.100 0.265 0.000 0.923 169 G HN 0.750 nan 8.290 nan 0.000 0.466 170 H N 2.966 122.068 119.070 0.053 0.000 2.605 170 H HA 0.192 4.745 4.556 -0.006 0.000 0.308 170 H C 0.750 176.030 175.328 -0.080 0.000 1.080 170 H CA -0.226 55.792 56.048 -0.050 0.000 1.119 170 H CB 0.351 30.083 29.762 -0.050 0.000 1.479 170 H HN 0.278 nan 8.280 nan 0.000 0.537 171 V N 1.404 121.340 119.914 0.037 0.000 2.872 171 V HA -0.031 4.085 4.120 -0.005 0.000 0.307 171 V C -0.697 175.251 176.094 -0.244 0.000 1.072 171 V CA 0.243 62.499 62.300 -0.073 0.000 1.148 171 V CB 0.404 32.138 31.823 -0.148 0.000 0.954 171 V HN 0.275 nan 8.190 nan 0.000 0.490 172 Y N 5.816 125.998 120.300 -0.196 0.000 2.335 172 Y HA 0.549 5.096 4.550 -0.005 0.000 0.338 172 Y C -0.112 175.595 175.900 -0.322 0.000 0.977 172 Y CA -0.313 57.691 58.100 -0.160 0.000 1.114 172 Y CB 1.573 39.994 38.460 -0.065 0.000 1.182 172 Y HN 0.580 nan 8.280 nan 0.000 0.463 173 F N 2.300 122.354 119.950 0.174 0.000 2.399 173 F HA 0.419 4.943 4.527 -0.005 0.000 0.328 173 F C 0.247 176.110 175.800 0.105 0.000 1.084 173 F CA -0.652 57.447 58.000 0.165 0.000 1.053 173 F CB 1.254 40.397 39.000 0.237 0.000 1.209 173 F HN 0.421 nan 8.300 nan 0.000 0.502 174 N N 2.637 121.530 118.700 0.321 0.000 2.793 174 N HA 0.145 4.882 4.740 -0.005 0.000 0.251 174 N C -0.150 175.555 175.510 0.324 0.000 1.308 174 N CA -0.116 53.082 53.050 0.246 0.000 0.781 174 N CB 0.534 39.058 38.487 0.062 0.000 1.439 174 N HN 0.616 nan 8.380 nan 0.000 0.562 175 L N 0.917 122.463 121.223 0.538 0.000 2.450 175 L HA -0.035 4.302 4.340 -0.005 0.000 0.224 175 L C 1.465 178.385 176.870 0.084 0.000 1.149 175 L CA 0.515 55.443 54.840 0.146 0.000 0.816 175 L CB -0.215 41.729 42.059 -0.192 0.000 0.932 175 L HN 0.399 nan 8.230 nan 0.000 0.449 176 N N 0.863 119.684 118.700 0.202 0.000 2.396 176 N HA -0.084 4.653 4.740 -0.005 0.000 0.180 176 N C 1.642 177.218 175.510 0.110 0.000 1.028 176 N CA 1.215 54.350 53.050 0.143 0.000 0.893 176 N CB 0.110 38.699 38.487 0.169 0.000 0.967 176 N HN 0.450 nan 8.380 nan 0.000 0.440 177 G N 0.833 109.710 108.800 0.129 0.000 2.148 177 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.254 177 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.254 177 G C -0.358 174.650 174.900 0.179 0.000 0.981 177 G CA 0.482 45.674 45.100 0.154 0.000 0.670 177 G HN 0.481 nan 8.290 nan 0.000 0.528 178 D N -0.863 119.613 120.400 0.126 0.000 2.736 178 D HA 0.645 5.282 4.640 -0.005 0.000 0.243 178 D C 1.045 177.377 176.300 0.053 0.000 1.304 178 D CA 0.326 54.393 54.000 0.111 0.000 0.934 178 D CB 1.038 41.899 40.800 0.102 0.000 1.382 178 D HN 0.430 nan 8.370 nan 0.000 0.571 179 A N 2.538 125.366 122.820 0.012 0.000 2.070 179 A HA -0.112 4.205 4.320 -0.005 0.000 0.220 179 A C 1.757 179.338 177.584 -0.006 0.000 1.159 179 A CA 1.754 53.746 52.037 -0.074 0.000 0.656 179 A CB -0.318 18.595 19.000 -0.146 0.000 0.800 179 A HN 0.553 nan 8.150 nan 0.000 0.453 180 S N -0.651 115.073 115.700 0.041 0.000 2.603 180 S HA 0.102 4.569 4.470 -0.005 0.000 0.220 180 S C 0.222 174.848 174.600 0.044 0.000 0.967 180 S CA -0.128 58.100 58.200 0.046 0.000 0.920 180 S CB -0.128 63.106 63.200 0.057 0.000 0.773 180 S HN 0.577 nan 8.310 nan 0.000 0.529 181 E N 2.070 122.297 120.200 0.044 0.000 2.145 181 E HA 0.350 4.697 4.350 -0.005 0.000 0.270 181 E C -0.725 175.899 176.600 0.039 0.000 0.906 181 E CA -0.432 56.003 56.400 0.057 0.000 0.761 181 E CB 1.782 31.531 29.700 0.083 0.000 1.116 181 E HN 0.318 nan 8.360 nan 0.000 0.408 182 S N 1.558 117.280 115.700 0.035 0.000 2.568 182 S HA -0.014 4.453 4.470 -0.005 0.000 0.282 182 S C 1.102 175.705 174.600 0.004 0.000 1.338 182 S CA -0.531 57.675 58.200 0.009 0.000 1.045 182 S CB 0.831 64.048 63.200 0.029 0.000 0.873 182 S HN 0.449 nan 8.310 nan 0.000 0.516 183 V N 2.261 122.130 119.914 -0.075 0.000 3.620 183 V HA 0.168 4.284 4.120 -0.005 0.000 0.286 183 V C 1.655 177.708 176.094 -0.069 0.000 1.288 183 V CA 1.051 63.147 62.300 -0.339 0.000 1.178 183 V CB -1.460 29.975 31.823 -0.645 0.000 0.986 183 V HN 0.983 nan 8.190 nan 0.000 0.431 184 E N 2.621 122.922 120.200 0.167 0.000 2.401 184 E HA -0.244 4.103 4.350 -0.005 0.000 0.199 184 E C 1.478 177.950 176.600 -0.214 0.000 1.023 184 E CA 1.417 57.917 56.400 0.166 0.000 0.859 184 E CB -0.513 29.384 29.700 0.328 0.000 0.780 184 E HN 0.778 nan 8.360 nan 0.000 0.523 185 N N 0.404 118.982 118.700 -0.204 0.000 2.336 185 N HA -0.042 4.695 4.740 -0.005 0.000 0.189 185 N C -0.446 175.124 175.510 0.100 0.000 1.113 185 N CA 0.063 52.878 53.050 -0.392 0.000 0.858 185 N CB -0.207 38.187 38.487 -0.155 0.000 0.970 185 N HN 0.147 nan 8.380 nan 0.000 0.471 186 H N -0.045 118.983 119.070 -0.071 0.000 2.505 186 H HA 0.638 5.191 4.556 -0.005 0.000 0.351 186 H C 0.596 175.913 175.328 -0.019 0.000 1.151 186 H CA -0.481 55.546 56.048 -0.034 0.000 1.339 186 H CB 1.065 30.784 29.762 -0.071 0.000 1.483 186 H HN 0.214 nan 8.280 nan 0.000 0.558 187 G N 0.887 109.719 108.800 0.054 0.000 2.367 187 G HA2 0.463 4.420 3.960 -0.005 0.000 0.314 187 G HA3 0.463 4.420 3.960 -0.005 0.000 0.314 187 G C -1.217 173.661 174.900 -0.037 0.000 1.130 187 G CA -0.401 44.744 45.100 0.076 0.000 0.864 187 G HN 0.472 nan 8.290 nan 0.000 0.486 188 L N 1.789 123.003 121.223 -0.016 0.000 2.385 188 L HA 0.800 5.136 4.340 -0.005 0.000 0.273 188 L C -0.095 176.776 176.870 0.001 0.000 0.990 188 L CA -0.984 53.782 54.840 -0.123 0.000 0.821 188 L CB 1.916 43.695 42.059 -0.466 0.000 1.279 188 L HN 0.736 nan 8.230 nan 0.000 0.412 189 R N 4.426 124.887 120.500 -0.066 0.000 2.534 189 R HA 0.841 5.178 4.340 -0.005 0.000 0.301 189 R C -1.988 174.258 176.300 -0.090 0.000 0.961 189 R CA -0.833 55.252 56.100 -0.025 0.000 0.871 189 R CB 1.756 32.039 30.300 -0.029 0.000 1.170 189 R HN 0.594 nan 8.270 nan 0.000 0.446 190 L N 2.774 123.974 121.223 -0.038 0.000 2.516 190 L HA 0.568 4.905 4.340 -0.005 0.000 0.267 190 L C -0.851 176.004 176.870 -0.025 0.000 0.957 190 L CA -0.293 54.499 54.840 -0.079 0.000 0.860 190 L CB 2.301 44.273 42.059 -0.144 0.000 1.265 190 L HN 0.938 nan 8.230 nan 0.000 0.403 191 A N 4.506 127.301 122.820 -0.041 0.000 3.051 191 A HA 0.722 5.039 4.320 -0.005 0.000 0.257 191 A C 0.271 177.874 177.584 0.032 0.000 1.785 191 A CA 0.510 52.540 52.037 -0.012 0.000 1.420 191 A CB -1.090 17.889 19.000 -0.035 0.000 1.063 191 A HN 1.082 nan 8.150 nan 0.000 0.630 192 A N -0.460 122.402 122.820 0.069 0.000 2.427 192 A HA 0.639 4.956 4.320 -0.005 0.000 0.298 192 A C 0.549 178.218 177.584 0.141 0.000 1.036 192 A CA -0.230 51.886 52.037 0.133 0.000 0.701 192 A CB 1.035 20.177 19.000 0.236 0.000 1.250 192 A HN 0.320 nan 8.150 nan 0.000 0.412 193 S N 0.614 116.383 115.700 0.115 0.000 2.524 193 S HA 0.219 4.686 4.470 -0.005 0.000 0.215 193 S C 0.700 175.360 174.600 0.100 0.000 0.986 193 S CA 0.316 58.568 58.200 0.086 0.000 0.911 193 S CB 0.090 63.323 63.200 0.055 0.000 0.805 193 S HN 0.701 nan 8.310 nan 0.000 0.501 194 R N 0.169 120.755 120.500 0.143 0.000 2.808 194 R HA 0.639 4.976 4.340 -0.005 0.000 0.272 194 R C -1.186 175.241 176.300 0.210 0.000 0.995 194 R CA -0.774 55.419 56.100 0.155 0.000 0.917 194 R CB 1.873 32.239 30.300 0.111 0.000 1.217 194 R HN 0.308 nan 8.270 nan 0.000 0.471 195 F N -1.435 118.442 119.950 -0.122 0.000 2.650 195 F HA 0.751 5.275 4.527 -0.004 0.000 0.320 195 F C -1.291 174.398 175.800 -0.185 0.000 1.091 195 F CA -1.405 56.415 58.000 -0.299 0.000 0.962 195 F CB 1.457 40.015 39.000 -0.736 0.000 1.363 195 F HN 0.110 nan 8.300 nan 0.000 0.482 196 V N 3.229 122.812 119.914 -0.553 0.000 2.311 196 V HA 0.370 4.487 4.120 -0.005 0.000 0.275 196 V C -2.255 173.404 176.094 -0.726 0.000 1.022 196 V CA -1.779 60.217 62.300 -0.508 0.000 0.830 196 V CB 0.635 32.314 31.823 -0.241 0.000 1.012 196 V HN 0.520 nan 8.190 nan 0.000 0.452 197 P HA 0.368 nan 4.420 nan 0.000 0.277 197 P C -0.704 176.469 177.300 -0.212 0.000 1.240 197 P CA -0.295 62.508 63.100 -0.495 0.000 0.798 197 P CB 1.027 32.537 31.700 -0.316 0.000 0.979 198 L N 1.902 123.064 121.223 -0.101 0.000 2.343 198 L HA 0.368 4.705 4.340 -0.005 0.000 0.275 198 L C 2.042 178.883 176.870 -0.049 0.000 1.056 198 L CA -0.669 54.115 54.840 -0.094 0.000 0.804 198 L CB 0.965 42.951 42.059 -0.121 0.000 1.203 198 L HN 0.408 nan 8.230 nan 0.000 0.440 199 K N 0.855 121.225 120.400 -0.051 0.000 2.026 199 K HA -0.146 4.170 4.320 -0.005 0.000 0.208 199 K C -0.103 176.490 176.600 -0.012 0.000 1.048 199 K CA 2.077 58.346 56.287 -0.030 0.000 0.929 199 K CB 0.259 32.740 32.500 -0.031 0.000 0.713 199 K HN 0.935 nan 8.250 nan 0.000 0.439 200 D N -3.500 116.892 120.400 -0.015 0.000 3.182 200 D HA -0.144 4.493 4.640 -0.005 0.000 0.352 200 D C 0.315 176.612 176.300 -0.005 0.000 1.421 200 D CA -0.565 53.435 54.000 0.000 0.000 0.912 200 D CB -0.134 40.666 40.800 0.000 0.000 1.461 200 D HN -0.026 nan 8.370 nan 0.000 0.548 201 Q N 0.136 119.940 119.800 0.006 0.000 2.234 201 Q HA -0.191 4.146 4.340 -0.005 0.000 0.206 201 Q C 1.296 177.290 176.000 -0.010 0.000 0.980 201 Q CA 2.762 58.570 55.803 0.007 0.000 0.869 201 Q CB -0.815 27.935 28.738 0.020 0.000 0.912 201 Q HN 0.684 nan 8.270 nan 0.000 0.436 202 T N -2.251 112.292 114.554 -0.018 0.000 3.072 202 T HA -0.027 4.320 4.350 -0.005 0.000 0.266 202 T C 0.230 174.898 174.700 -0.054 0.000 1.127 202 T CA 0.868 62.950 62.100 -0.030 0.000 1.107 202 T CB -0.229 68.623 68.868 -0.027 0.000 0.910 202 T HN 0.617 nan 8.240 nan 0.000 0.513 203 E N 0.496 120.660 120.200 -0.060 0.000 3.070 203 E HA -0.178 4.169 4.350 -0.005 0.000 0.285 203 E C 0.209 176.746 176.600 -0.105 0.000 0.972 203 E CA 0.549 56.892 56.400 -0.096 0.000 0.915 203 E CB -2.332 27.294 29.700 -0.123 0.000 1.466 203 E HN 0.911 nan 8.360 nan 0.000 0.432 204 I N -2.145 118.378 120.570 -0.080 0.000 2.886 204 I HA 0.373 4.540 4.170 -0.005 0.000 0.299 204 I C 1.196 177.264 176.117 -0.082 0.000 1.044 204 I CA -1.229 60.025 61.300 -0.077 0.000 1.310 204 I CB 0.685 38.651 38.000 -0.056 0.000 1.441 204 I HN -0.112 nan 8.210 nan 0.000 0.578 205 V N 2.010 121.875 119.914 -0.082 0.000 2.843 205 V HA 0.220 4.337 4.120 -0.005 0.000 0.305 205 V C 1.428 177.478 176.094 -0.073 0.000 1.065 205 V CA -0.229 62.016 62.300 -0.090 0.000 1.116 205 V CB 0.851 32.620 31.823 -0.089 0.000 0.968 205 V HN 0.987 nan 8.190 nan 0.000 0.487 206 R N 2.453 122.904 120.500 -0.083 0.000 2.092 206 R HA 0.163 4.499 4.340 -0.005 0.000 0.231 206 R C 1.651 177.921 176.300 -0.050 0.000 1.119 206 R CA 1.700 57.763 56.100 -0.062 0.000 0.970 206 R CB -0.262 30.000 30.300 -0.065 0.000 0.864 206 R HN 1.358 nan 8.270 nan 0.000 0.440 207 G N -0.007 108.759 108.800 -0.057 0.000 2.421 207 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.188 207 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.188 207 G C -0.688 174.188 174.900 -0.040 0.000 1.001 207 G CA 0.067 45.142 45.100 -0.042 0.000 0.693 207 G HN 0.526 nan 8.290 nan 0.000 0.479 208 D N 0.216 120.585 120.400 -0.052 0.000 2.414 208 D HA 0.691 5.328 4.640 -0.005 0.000 0.241 208 D C -0.251 176.010 176.300 -0.065 0.000 1.008 208 D CA -0.935 53.038 54.000 -0.044 0.000 1.001 208 D CB 1.744 42.527 40.800 -0.029 0.000 1.277 208 D HN 0.238 nan 8.370 nan 0.000 0.538 209 I N 0.148 120.696 120.570 -0.037 0.000 2.433 209 I HA 0.366 4.533 4.170 -0.005 0.000 0.292 209 I C -0.598 175.529 176.117 0.017 0.000 1.001 209 I CA -1.024 60.258 61.300 -0.029 0.000 1.119 209 I CB 2.116 40.111 38.000 -0.008 0.000 1.289 209 I HN 0.082 nan 8.210 nan 0.000 0.438 210 V N 4.611 124.567 119.914 0.069 0.000 2.735 210 V HA 0.260 4.377 4.120 -0.005 0.000 0.310 210 V C -0.331 175.871 176.094 0.181 0.000 1.061 210 V CA -0.779 61.604 62.300 0.139 0.000 0.913 210 V CB 2.223 34.182 31.823 0.227 0.000 1.005 210 V HN 0.697 nan 8.190 nan 0.000 0.428 211 D N 3.443 123.905 120.400 0.103 0.000 2.343 211 D HA 0.189 4.826 4.640 -0.005 0.000 0.255 211 D C 0.627 176.944 176.300 0.028 0.000 1.187 211 D CA -0.152 53.887 54.000 0.065 0.000 0.875 211 D CB 1.323 42.145 40.800 0.038 0.000 1.136 211 D HN 0.603 nan 8.370 nan 0.000 0.469 212 I N 0.606 121.169 120.570 -0.012 0.000 3.976 212 I HA 0.193 4.360 4.170 -0.005 0.000 0.337 212 I C 0.596 176.662 176.117 -0.085 0.000 1.359 212 I CA -0.683 60.552 61.300 -0.108 0.000 1.098 212 I CB 0.040 37.891 38.000 -0.249 0.000 1.027 212 I HN -0.039 nan 8.210 nan 0.000 0.394 213 K N 3.318 123.693 120.400 -0.043 0.000 2.511 213 K HA -0.000 4.317 4.320 -0.005 0.000 0.280 213 K C 0.062 176.622 176.600 -0.067 0.000 1.008 213 K CA 0.387 56.646 56.287 -0.047 0.000 1.050 213 K CB -0.066 32.418 32.500 -0.025 0.000 0.889 213 K HN 0.360 nan 8.250 nan 0.000 0.484 214 N N 0.057 118.705 118.700 -0.087 0.000 2.776 214 N HA -0.163 4.574 4.740 -0.005 0.000 0.250 214 N C -0.090 175.355 175.510 -0.107 0.000 1.112 214 N CA 1.684 54.678 53.050 -0.093 0.000 0.733 214 N CB -1.662 36.786 38.487 -0.065 0.000 1.097 214 N HN 0.867 nan 8.380 nan 0.000 0.558 215 T N -4.140 110.332 114.554 -0.136 0.000 2.905 215 T HA 0.404 4.750 4.350 -0.005 0.000 0.283 215 T C 0.710 175.291 174.700 -0.199 0.000 1.031 215 T CA -0.671 61.343 62.100 -0.143 0.000 1.002 215 T CB 1.698 70.474 68.868 -0.153 0.000 1.200 215 T HN -0.180 nan 8.240 nan 0.000 0.560 216 D N 0.021 120.313 120.400 -0.181 0.000 2.378 216 D HA 0.047 4.684 4.640 -0.005 0.000 0.222 216 D C 1.385 177.518 176.300 -0.279 0.000 0.980 216 D CA 0.601 54.469 54.000 -0.221 0.000 0.907 216 D CB 0.022 40.746 40.800 -0.126 0.000 0.899 216 D HN 0.421 nan 8.370 nan 0.000 0.527 217 L N 0.121 121.206 121.223 -0.230 0.000 2.640 217 L HA 0.118 4.455 4.340 -0.005 0.000 0.230 217 L C 0.605 177.430 176.870 -0.076 0.000 1.123 217 L CA -0.208 54.580 54.840 -0.087 0.000 0.900 217 L CB 0.421 42.388 42.059 -0.153 0.000 1.146 217 L HN -0.254 nan 8.230 nan 0.000 0.484 218 D N 0.302 120.528 120.400 -0.290 0.000 2.352 218 D HA 0.071 4.708 4.640 -0.005 0.000 0.245 218 D C -0.032 176.024 176.300 -0.407 0.000 1.224 218 D CA -0.009 53.857 54.000 -0.223 0.000 0.879 218 D CB 0.500 41.183 40.800 -0.195 0.000 1.057 218 D HN 0.011 nan 8.370 nan 0.000 0.491 219 F N 2.392 122.276 119.950 -0.110 0.000 2.735 219 F HA 0.299 4.823 4.527 -0.005 0.000 0.304 219 F C 2.004 177.746 175.800 -0.098 0.000 1.119 219 F CA -0.521 57.405 58.000 -0.123 0.000 1.280 219 F CB 0.343 39.239 39.000 -0.173 0.000 0.994 219 F HN 0.210 nan 8.300 nan 0.000 0.520 220 R N 0.113 120.633 120.500 0.033 0.000 2.117 220 R HA -0.104 4.233 4.340 -0.005 0.000 0.243 220 R C 0.544 176.844 176.300 -0.000 0.000 1.143 220 R CA 1.124 57.231 56.100 0.012 0.000 0.968 220 R CB -0.060 30.237 30.300 -0.004 0.000 0.863 220 R HN 0.310 nan 8.270 nan 0.000 0.444 221 Q N 0.800 120.591 119.800 -0.015 0.000 2.293 221 Q HA 0.117 4.453 4.340 -0.005 0.000 0.261 221 Q C -0.864 175.140 176.000 0.006 0.000 0.960 221 Q CA -0.350 55.445 55.803 -0.015 0.000 0.882 221 Q CB 2.073 30.792 28.738 -0.032 0.000 1.275 221 Q HN 0.155 nan 8.270 nan 0.000 0.445 222 E N 3.200 123.417 120.200 0.029 0.000 2.608 222 E HA -0.083 4.263 4.350 -0.005 0.000 0.259 222 E C -0.816 175.819 176.600 0.058 0.000 0.951 222 E CA 0.776 57.217 56.400 0.068 0.000 0.945 222 E CB 0.462 30.197 29.700 0.057 0.000 0.916 222 E HN 0.430 nan 8.360 nan 0.000 0.477 223 K N 3.059 123.539 120.400 0.133 0.000 2.536 223 K HA 0.307 4.624 4.320 -0.005 0.000 0.269 223 K C -0.798 175.892 176.600 0.150 0.000 0.965 223 K CA -1.132 55.187 56.287 0.053 0.000 0.860 223 K CB 1.081 33.503 32.500 -0.129 0.000 1.423 223 K HN 0.219 nan 8.250 nan 0.000 0.438 224 Q N 1.408 121.233 119.800 0.042 0.000 2.392 224 Q HA 0.097 4.434 4.340 -0.005 0.000 0.262 224 Q C 1.026 177.063 176.000 0.061 0.000 1.003 224 Q CA 0.153 55.988 55.803 0.053 0.000 0.888 224 Q CB 0.927 29.710 28.738 0.075 0.000 1.260 224 Q HN 0.683 nan 8.270 nan 0.000 0.435 225 L N 1.340 122.507 121.223 -0.093 0.000 2.275 225 L HA -0.224 4.113 4.340 -0.005 0.000 0.215 225 L C 2.275 178.814 176.870 -0.552 0.000 1.119 225 L CA 1.246 55.841 54.840 -0.408 0.000 0.790 225 L CB -0.375 41.267 42.059 -0.695 0.000 0.919 225 L HN 0.692 nan 8.230 nan 0.000 0.443 226 S N -0.423 115.177 115.700 -0.166 0.000 2.402 226 S HA -0.257 4.210 4.470 -0.005 0.000 0.233 226 S C 1.571 176.178 174.600 0.012 0.000 1.030 226 S CA 1.834 60.063 58.200 0.050 0.000 1.003 226 S CB -0.805 62.544 63.200 0.249 0.000 0.813 226 S HN 0.512 nan 8.310 nan 0.000 0.477 227 N N 2.477 121.156 118.700 -0.036 0.000 2.104 227 N HA 0.036 4.773 4.740 -0.005 0.000 0.190 227 N C 1.965 177.441 175.510 -0.057 0.000 1.024 227 N CA 1.411 54.429 53.050 -0.053 0.000 0.853 227 N CB -0.511 37.900 38.487 -0.128 0.000 1.008 227 N HN 0.610 nan 8.380 nan 0.000 0.424 228 A N 0.280 123.049 122.820 -0.084 0.000 1.872 228 A HA 0.006 4.323 4.320 -0.005 0.000 0.214 228 A C 1.857 179.466 177.584 0.041 0.000 1.187 228 A CA 0.805 52.815 52.037 -0.045 0.000 0.614 228 A CB -0.866 18.116 19.000 -0.030 0.000 0.826 228 A HN 0.295 nan 8.150 nan 0.000 0.442 229 F N 0.377 120.314 119.950 -0.023 0.000 2.216 229 F HA -0.176 4.348 4.527 -0.005 0.000 0.300 229 F C 1.850 177.687 175.800 0.062 0.000 1.085 229 F CA 0.684 58.659 58.000 -0.042 0.000 1.326 229 F CB -0.105 38.834 39.000 -0.101 0.000 1.027 229 F HN 0.239 nan 8.300 nan 0.000 0.497 230 N N -0.111 118.730 118.700 0.235 0.000 2.412 230 N HA -0.036 4.701 4.740 -0.005 0.000 0.184 230 N C 0.637 176.217 175.510 0.116 0.000 1.101 230 N CA 0.177 53.328 53.050 0.168 0.000 0.881 230 N CB -0.038 38.525 38.487 0.126 0.000 0.969 230 N HN -0.046 nan 8.380 nan 0.000 0.459 231 S N 1.684 117.444 115.700 0.101 0.000 2.568 231 S HA 0.012 4.479 4.470 -0.005 0.000 0.282 231 S C 0.953 175.602 174.600 0.082 0.000 1.338 231 S CA -0.387 57.852 58.200 0.066 0.000 1.045 231 S CB 0.337 63.559 63.200 0.037 0.000 0.873 231 S HN 0.428 nan 8.310 nan 0.000 0.516 232 N N 3.735 122.470 118.700 0.058 0.000 2.238 232 N HA 0.138 4.875 4.740 -0.005 0.000 0.222 232 N C -0.229 175.315 175.510 0.057 0.000 1.133 232 N CA -0.163 52.925 53.050 0.063 0.000 0.854 232 N CB -0.362 38.157 38.487 0.053 0.000 1.041 232 N HN 0.519 nan 8.380 nan 0.000 0.510 233 M N 0.901 120.532 119.600 0.052 0.000 2.249 233 M HA -0.018 4.459 4.480 -0.005 0.000 0.340 233 M C 1.737 178.084 176.300 0.079 0.000 1.166 233 M CA 0.125 55.454 55.300 0.049 0.000 1.115 233 M CB 0.969 33.586 32.600 0.027 0.000 1.606 233 M HN 0.242 nan 8.290 nan 0.000 0.448 234 E N 2.408 122.656 120.200 0.080 0.000 2.114 234 E HA -0.280 4.067 4.350 -0.005 0.000 0.199 234 E C 1.227 177.905 176.600 0.129 0.000 1.008 234 E CA 1.734 58.189 56.400 0.092 0.000 0.810 234 E CB 0.139 29.887 29.700 0.079 0.000 0.739 234 E HN 0.702 nan 8.360 nan 0.000 0.456 235 Q N 0.073 119.967 119.800 0.158 0.000 2.167 235 Q HA -0.069 4.268 4.340 -0.005 0.000 0.202 235 Q C 2.408 178.565 176.000 0.261 0.000 0.970 235 Q CA 1.013 56.956 55.803 0.234 0.000 0.855 235 Q CB -0.028 28.890 28.738 0.300 0.000 0.911 235 Q HN 0.273 nan 8.270 nan 0.000 0.438 236 V N 0.979 121.007 119.914 0.190 0.000 2.379 236 V HA -0.215 3.902 4.120 -0.005 0.000 0.245 236 V C 2.265 178.485 176.094 0.209 0.000 1.044 236 V CA 1.445 63.872 62.300 0.212 0.000 1.036 236 V CB -0.395 31.524 31.823 0.160 0.000 0.664 236 V HN 0.347 nan 8.190 nan 0.000 0.453 237 Q N -0.686 119.212 119.800 0.164 0.000 2.167 237 Q HA -0.196 4.141 4.340 -0.005 0.000 0.202 237 Q C 2.258 178.344 176.000 0.142 0.000 0.970 237 Q CA 1.441 57.329 55.803 0.142 0.000 0.855 237 Q CB -0.246 28.556 28.738 0.106 0.000 0.911 237 Q HN 0.530 nan 8.270 nan 0.000 0.438 238 L N 0.458 121.773 121.223 0.152 0.000 2.042 238 L HA -0.145 4.192 4.340 -0.005 0.000 0.210 238 L C 1.980 178.933 176.870 0.139 0.000 1.076 238 L CA 1.671 56.591 54.840 0.133 0.000 0.749 238 L CB -0.231 41.911 42.059 0.139 0.000 0.893 238 L HN 0.188 nan 8.230 nan 0.000 0.432 239 V N -5.065 114.963 119.914 0.190 0.000 3.578 239 V HA 0.305 4.422 4.120 -0.005 0.000 0.290 239 V C 1.085 177.314 176.094 0.224 0.000 1.376 239 V CA 0.178 62.592 62.300 0.191 0.000 1.083 239 V CB -0.606 31.336 31.823 0.198 0.000 0.911 239 V HN 0.489 nan 8.190 nan 0.000 0.433 240 K N 0.693 121.234 120.400 0.235 0.000 3.125 240 K HA -0.035 4.282 4.320 -0.005 0.000 0.268 240 K C 0.471 177.307 176.600 0.393 0.000 1.078 240 K CA 0.804 57.265 56.287 0.290 0.000 0.775 240 K CB -1.582 31.071 32.500 0.256 0.000 1.253 240 K HN 1.375 nan 8.250 nan 0.000 0.486 241 G N -1.049 107.951 108.800 0.334 0.000 2.384 241 G HA2 0.172 4.129 3.960 -0.005 0.000 0.150 241 G HA3 0.172 4.129 3.960 -0.005 0.000 0.150 241 G C -1.375 173.705 174.900 0.301 0.000 1.269 241 G CA -0.544 44.730 45.100 0.290 0.000 1.094 241 G HN 0.110 nan 8.290 nan 0.000 0.467 242 I N 1.201 121.931 120.570 0.267 0.000 2.530 242 I HA 0.676 4.843 4.170 -0.005 0.000 0.297 242 I C 0.257 176.621 176.117 0.412 0.000 1.011 242 I CA -0.573 60.965 61.300 0.397 0.000 1.107 242 I CB 2.112 40.285 38.000 0.290 0.000 1.285 242 I HN 1.154 nan 8.210 nan 0.000 0.436 243 A N 4.451 127.601 122.820 0.550 0.000 3.426 243 A HA 0.530 4.847 4.320 -0.005 0.000 0.222 243 A C -1.028 176.497 177.584 -0.098 0.000 1.090 243 A CA -0.321 51.878 52.037 0.271 0.000 1.026 243 A CB -0.338 18.775 19.000 0.187 0.000 1.342 243 A HN 0.834 nan 8.150 nan 0.000 0.695 244 H N -0.629 118.579 119.070 0.230 0.000 2.985 244 H HA 0.643 5.196 4.556 -0.005 0.000 0.360 244 H C -3.125 172.264 175.328 0.102 0.000 1.221 244 H CA -1.907 54.192 56.048 0.085 0.000 1.121 244 H CB 1.707 31.473 29.762 0.005 0.000 1.854 244 H HN 0.161 nan 8.280 nan 0.000 0.551 245 P HA 0.193 nan 4.420 nan 0.000 0.286 245 P C -1.038 176.224 177.300 -0.064 0.000 1.269 245 P CA -0.225 62.921 63.100 0.077 0.000 0.787 245 P CB 0.406 32.107 31.700 0.001 0.000 0.920 246 F N 2.420 122.471 119.950 0.169 0.000 2.427 246 F HA 0.364 4.888 4.527 -0.005 0.000 0.346 246 F C 0.495 176.363 175.800 0.115 0.000 1.120 246 F CA -0.648 57.456 58.000 0.174 0.000 1.033 246 F CB 0.985 40.074 39.000 0.149 0.000 1.126 246 F HN -0.008 nan 8.300 nan 0.000 0.462 247 L N 5.218 126.570 121.223 0.215 0.000 2.278 247 L HA 0.326 4.663 4.340 -0.005 0.000 0.287 247 L C -0.162 176.791 176.870 0.138 0.000 1.072 247 L CA -0.515 54.408 54.840 0.139 0.000 0.819 247 L CB 0.461 42.574 42.059 0.089 0.000 1.176 247 L HN 0.471 nan 8.230 nan 0.000 0.435 248 L N 3.312 124.600 121.223 0.108 0.000 2.485 248 L HA -0.010 4.327 4.340 -0.005 0.000 0.275 248 L C 1.029 177.935 176.870 0.059 0.000 1.207 248 L CA -0.194 54.692 54.840 0.077 0.000 0.855 248 L CB 0.491 42.578 42.059 0.047 0.000 1.114 248 L HN 0.624 nan 8.230 nan 0.000 0.485 249 D N 0.942 121.371 120.400 0.048 0.000 2.149 249 D HA -0.051 4.586 4.640 -0.005 0.000 0.201 249 D C 0.438 176.754 176.300 0.026 0.000 0.972 249 D CA 1.375 55.397 54.000 0.038 0.000 0.835 249 D CB 0.243 41.062 40.800 0.032 0.000 0.966 249 D HN 0.514 nan 8.370 nan 0.000 0.476 250 Q N 0.108 119.920 119.800 0.019 0.000 2.292 250 Q HA 0.407 4.743 4.340 -0.005 0.000 0.270 250 Q C -0.728 175.281 176.000 0.015 0.000 1.024 250 Q CA -0.353 55.459 55.803 0.015 0.000 0.768 250 Q CB 2.701 31.445 28.738 0.011 0.000 1.250 250 Q HN 0.002 nan 8.270 nan 0.000 0.447 251 L N 1.446 122.679 121.223 0.017 0.000 2.439 251 L HA 0.835 5.172 4.340 -0.005 0.000 0.261 251 L C 0.517 177.398 176.870 0.019 0.000 1.153 251 L CA -0.322 54.528 54.840 0.017 0.000 0.808 251 L CB 0.895 42.964 42.059 0.016 0.000 1.126 251 L HN 0.857 nan 8.230 nan 0.000 0.460 252 G N 1.065 109.878 108.800 0.022 0.000 2.521 252 G HA2 -0.042 3.914 3.960 -0.005 0.000 0.589 252 G HA3 -0.042 3.914 3.960 -0.005 0.000 0.589 252 G C -0.438 174.492 174.900 0.050 0.000 1.501 252 G CA -0.753 44.364 45.100 0.028 0.000 0.887 252 G HN 0.481 nan 8.290 nan 0.000 0.654 253 L N 1.124 122.374 121.223 0.045 0.000 2.362 253 L HA 0.092 4.429 4.340 -0.005 0.000 0.219 253 L C 2.513 179.449 176.870 0.110 0.000 1.134 253 L CA 2.649 57.530 54.840 0.069 0.000 0.807 253 L CB -0.154 41.917 42.059 0.020 0.000 0.927 253 L HN 0.760 nan 8.230 nan 0.000 0.447 254 D N -0.956 119.490 120.400 0.076 0.000 2.317 254 D HA -0.157 4.480 4.640 -0.005 0.000 0.211 254 D C 0.921 177.330 176.300 0.181 0.000 0.966 254 D CA 0.231 54.273 54.000 0.070 0.000 0.876 254 D CB -0.019 40.796 40.800 0.026 0.000 0.927 254 D HN 0.298 nan 8.370 nan 0.000 0.519 255 K N 1.094 121.615 120.400 0.201 0.000 2.130 255 K HA 0.105 4.422 4.320 -0.005 0.000 0.268 255 K C -0.385 176.268 176.600 0.089 0.000 0.983 255 K CA -0.613 55.764 56.287 0.150 0.000 0.893 255 K CB 1.532 34.060 32.500 0.046 0.000 1.066 255 K HN -0.184 nan 8.250 nan 0.000 0.450 256 E N 3.848 124.010 120.200 -0.063 0.000 2.029 256 E HA -0.038 4.309 4.350 -0.005 0.000 0.276 256 E C 0.207 176.570 176.600 -0.394 0.000 1.163 256 E CA -0.212 55.851 56.400 -0.562 0.000 0.909 256 E CB 0.694 30.176 29.700 -0.362 0.000 1.046 256 E HN 0.566 nan 8.360 nan 0.000 0.406 257 Q N 2.182 121.714 119.800 -0.446 0.000 2.187 257 Q HA 0.092 4.429 4.340 -0.005 0.000 0.199 257 Q C 0.179 176.019 176.000 -0.266 0.000 0.957 257 Q CA 0.766 56.410 55.803 -0.265 0.000 0.857 257 Q CB 0.543 29.163 28.738 -0.198 0.000 0.929 257 Q HN 0.498 nan 8.270 nan 0.000 0.453 258 A N 0.440 123.025 122.820 -0.392 0.000 2.587 258 A HA 0.730 5.047 4.320 -0.005 0.000 0.293 258 A C -1.158 176.152 177.584 -0.456 0.000 1.087 258 A CA -0.672 51.126 52.037 -0.398 0.000 0.692 258 A CB 2.031 20.737 19.000 -0.490 0.000 1.291 258 A HN 0.085 nan 8.150 nan 0.000 0.407 259 R N 1.183 121.461 120.500 -0.370 0.000 2.510 259 R HA 0.549 4.886 4.340 -0.005 0.000 0.287 259 R C -2.483 173.658 176.300 -0.265 0.000 1.084 259 R CA -0.585 55.326 56.100 -0.315 0.000 0.934 259 R CB 1.411 31.578 30.300 -0.222 0.000 1.201 259 R HN 0.718 nan 8.270 nan 0.000 0.431 260 L N 3.388 124.447 121.223 -0.273 0.000 2.305 260 L HA 0.561 4.897 4.340 -0.005 0.000 0.284 260 L C -1.223 175.527 176.870 -0.200 0.000 1.013 260 L CA 0.150 54.896 54.840 -0.157 0.000 0.819 260 L CB 2.168 44.198 42.059 -0.049 0.000 1.227 260 L HN 0.627 nan 8.230 nan 0.000 0.417 261 T N 5.522 119.913 114.554 -0.272 0.000 2.876 261 T HA 0.670 5.017 4.350 -0.005 0.000 0.289 261 T C -1.460 172.815 174.700 -0.709 0.000 1.014 261 T CA -0.368 61.466 62.100 -0.444 0.000 0.986 261 T CB 1.672 70.261 68.868 -0.466 0.000 1.021 261 T HN 0.459 nan 8.240 nan 0.000 0.458 262 L N 3.588 124.472 121.223 -0.566 0.000 2.504 262 L HA 0.451 4.788 4.340 -0.005 0.000 0.265 262 L C -0.071 176.730 176.870 -0.115 0.000 0.975 262 L CA 0.167 54.756 54.840 -0.418 0.000 0.864 262 L CB 0.395 42.133 42.059 -0.535 0.000 1.212 262 L HN 0.692 nan 8.230 nan 0.000 0.416 263 D N 1.910 122.446 120.400 0.226 0.000 3.996 263 D HA -0.288 4.349 4.640 -0.005 0.000 0.140 263 D C 0.064 176.399 176.300 0.057 0.000 0.829 263 D CA 1.943 56.054 54.000 0.184 0.000 1.111 263 D CB -0.155 40.728 40.800 0.138 0.000 0.516 263 D HN 0.709 nan 8.370 nan 0.000 0.517 264 D N 0.839 121.266 120.400 0.045 0.000 2.339 264 D HA 0.085 4.721 4.640 -0.005 0.000 0.217 264 D C 0.037 176.324 176.300 -0.022 0.000 1.050 264 D CA 0.642 54.657 54.000 0.024 0.000 0.856 264 D CB 0.302 41.135 40.800 0.055 0.000 0.922 264 D HN 0.104 nan 8.370 nan 0.000 0.518 265 T N 0.107 114.621 114.554 -0.068 0.000 2.829 265 T HA 0.463 4.809 4.350 -0.005 0.000 0.280 265 T C -0.080 174.538 174.700 -0.137 0.000 0.999 265 T CA -0.432 61.611 62.100 -0.094 0.000 0.983 265 T CB 2.340 71.139 68.868 -0.115 0.000 0.968 265 T HN -0.271 nan 8.240 nan 0.000 0.446 266 S N 2.157 117.801 115.700 -0.094 0.000 2.570 266 S HA 0.710 5.177 4.470 -0.005 0.000 0.286 266 S C -1.097 173.453 174.600 -0.083 0.000 1.099 266 S CA -0.779 57.359 58.200 -0.105 0.000 0.913 266 S CB 1.051 64.222 63.200 -0.048 0.000 1.085 266 S HN 0.485 nan 8.310 nan 0.000 0.480 267 I N 2.267 122.752 120.570 -0.141 0.000 2.447 267 I HA 0.416 4.582 4.170 -0.005 0.000 0.287 267 I C -0.281 175.741 176.117 -0.158 0.000 1.023 267 I CA -0.439 60.779 61.300 -0.137 0.000 1.083 267 I CB 1.525 39.310 38.000 -0.358 0.000 1.245 267 I HN 0.460 nan 8.210 nan 0.000 0.434 268 S N 5.013 120.705 115.700 -0.014 0.000 2.475 268 S HA 0.696 5.163 4.470 -0.005 0.000 0.298 268 S C -0.147 174.307 174.600 -0.244 0.000 1.119 268 S CA -0.611 57.496 58.200 -0.154 0.000 1.085 268 S CB 2.370 65.585 63.200 0.025 0.000 1.028 268 S HN 0.305 nan 8.310 nan 0.000 0.489 269 V N 3.819 123.391 119.914 -0.570 0.000 2.417 269 V HA 0.572 4.689 4.120 -0.005 0.000 0.291 269 V C -1.126 174.498 176.094 -0.784 0.000 1.024 269 V CA -0.524 61.429 62.300 -0.578 0.000 0.861 269 V CB 0.580 32.058 31.823 -0.576 0.000 0.985 269 V HN 0.763 nan 8.190 nan 0.000 0.436 270 F N 2.162 121.943 119.950 -0.281 0.000 2.551 270 F HA 0.808 5.331 4.527 -0.005 0.000 0.316 270 F C 0.279 175.956 175.800 -0.206 0.000 1.089 270 F CA -0.476 57.411 58.000 -0.188 0.000 0.915 270 F CB 2.449 41.372 39.000 -0.128 0.000 1.186 270 F HN 0.481 nan 8.300 nan 0.000 0.456 271 T N -0.113 114.463 114.554 0.036 0.000 2.802 271 T HA 0.265 4.612 4.350 -0.005 0.000 0.311 271 T C -0.773 173.941 174.700 0.022 0.000 1.405 271 T CA -0.623 61.476 62.100 -0.001 0.000 1.016 271 T CB 1.322 70.163 68.868 -0.045 0.000 1.352 271 T HN 0.696 nan 8.240 nan 0.000 0.498 272 D N 0.902 121.314 120.400 0.019 0.000 2.369 272 D HA 0.146 4.783 4.640 -0.005 0.000 0.211 272 D C 0.410 176.713 176.300 0.005 0.000 1.077 272 D CA -0.012 53.996 54.000 0.013 0.000 0.842 272 D CB 0.300 41.106 40.800 0.010 0.000 0.947 272 D HN 0.280 nan 8.370 nan 0.000 0.509 273 Q N 0.772 120.577 119.800 0.008 0.000 2.317 273 Q HA 0.253 4.590 4.340 -0.005 0.000 0.229 273 Q C -1.646 174.366 176.000 0.020 0.000 0.984 273 Q CA -1.530 54.280 55.803 0.012 0.000 0.911 273 Q CB 0.947 29.692 28.738 0.013 0.000 1.217 273 Q HN 0.067 nan 8.270 nan 0.000 0.501 274 P HA 0.023 nan 4.420 nan 0.000 0.252 274 P C -0.085 177.246 177.300 0.052 0.000 1.218 274 P CA 0.533 63.654 63.100 0.035 0.000 0.807 274 P CB 0.657 32.377 31.700 0.033 0.000 1.072 275 S N -0.758 114.978 115.700 0.060 0.000 2.638 275 S HA 0.681 5.148 4.470 -0.005 0.000 0.274 275 S C -1.263 173.403 174.600 0.110 0.000 1.157 275 S CA -0.837 57.420 58.200 0.095 0.000 0.826 275 S CB 1.259 64.515 63.200 0.092 0.000 1.139 275 S HN -0.131 nan 8.310 nan 0.000 0.474 276 I N 1.777 122.453 120.570 0.176 0.000 2.468 276 I HA 0.375 4.542 4.170 -0.005 0.000 0.285 276 I C -1.070 175.207 176.117 0.266 0.000 1.039 276 I CA -1.015 60.406 61.300 0.200 0.000 1.074 276 I CB 2.129 40.259 38.000 0.217 0.000 1.228 276 I HN 0.455 nan 8.210 nan 0.000 0.436 277 V N 7.352 127.377 119.914 0.185 0.000 2.432 277 V HA 0.355 4.471 4.120 -0.005 0.000 0.271 277 V C 0.175 176.365 176.094 0.160 0.000 1.046 277 V CA -0.092 62.317 62.300 0.183 0.000 0.945 277 V CB 1.330 33.200 31.823 0.078 0.000 0.992 277 V HN 0.461 nan 8.190 nan 0.000 0.471 278 I N 6.060 126.782 120.570 0.253 0.000 2.362 278 I HA 0.436 4.603 4.170 -0.005 0.000 0.289 278 I C -0.860 175.363 176.117 0.176 0.000 0.994 278 I CA -0.345 61.006 61.300 0.086 0.000 1.158 278 I CB 1.445 39.433 38.000 -0.020 0.000 1.315 278 I HN 0.552 nan 8.210 nan 0.000 0.451 279 F N 5.511 125.394 119.950 -0.111 0.000 2.507 279 F HA 0.359 4.883 4.527 -0.005 0.000 0.328 279 F C 0.656 176.428 175.800 -0.047 0.000 1.136 279 F CA -0.803 57.165 58.000 -0.052 0.000 0.930 279 F CB 1.687 40.650 39.000 -0.062 0.000 1.166 279 F HN 0.437 nan 8.300 nan 0.000 0.436 280 T N 3.220 117.416 114.554 -0.596 0.000 3.284 280 T HA 0.482 4.828 4.350 -0.005 0.000 0.249 280 T C 0.731 174.994 174.700 -0.728 0.000 0.944 280 T CA 0.036 61.841 62.100 -0.492 0.000 0.919 280 T CB -0.566 68.218 68.868 -0.139 0.000 1.089 280 T HN 1.677 nan 8.240 nan 0.000 0.576 281 A N 1.676 123.664 122.820 -1.386 0.000 2.610 281 A HA -0.172 4.145 4.320 -0.005 0.000 0.299 281 A C 0.751 177.749 177.584 -0.977 0.000 1.487 281 A CA 0.300 51.678 52.037 -1.099 0.000 0.743 281 A CB -2.380 16.460 19.000 -0.266 0.000 1.070 281 A HN 0.673 nan 8.150 nan 0.000 0.439 282 N N 0.110 118.210 118.700 -1.000 0.000 2.906 282 N HA 0.217 4.954 4.740 -0.005 0.000 0.282 282 N C 0.285 175.749 175.510 -0.075 0.000 1.293 282 N CA 0.275 53.070 53.050 -0.425 0.000 1.059 282 N CB -0.559 37.893 38.487 -0.058 0.000 1.388 282 N HN 0.696 nan 8.380 nan 0.000 0.533 283 F N 0.078 120.154 119.950 0.210 0.000 2.804 283 F HA 0.128 4.652 4.527 -0.006 0.000 0.303 283 F C 2.052 177.933 175.800 0.134 0.000 1.154 283 F CA -0.149 57.970 58.000 0.199 0.000 1.401 283 F CB -0.160 38.924 39.000 0.140 0.000 1.106 283 F HN 0.210 nan 8.300 nan 0.000 0.568 284 G N 1.915 110.891 108.800 0.293 0.000 2.611 284 G HA2 -0.439 3.518 3.960 -0.005 0.000 0.301 284 G HA3 -0.439 3.518 3.960 -0.005 0.000 0.301 284 G C 0.496 175.402 174.900 0.009 0.000 1.233 284 G CA 0.636 45.659 45.100 -0.129 0.000 0.993 284 G HN 0.438 nan 8.290 nan 0.000 0.553 285 D N 0.614 121.009 120.400 -0.010 0.000 2.358 285 D HA 0.285 4.921 4.640 -0.005 0.000 0.224 285 D C 2.066 178.384 176.300 0.030 0.000 1.123 285 D CA 0.363 54.367 54.000 0.008 0.000 0.833 285 D CB 0.309 41.096 40.800 -0.022 0.000 0.946 285 D HN 0.451 nan 8.370 nan 0.000 0.505 286 L N 1.823 123.086 121.223 0.067 0.000 2.043 286 L HA 0.015 4.352 4.340 -0.005 0.000 0.212 286 L C 1.695 178.562 176.870 -0.004 0.000 1.075 286 L CA 2.083 56.942 54.840 0.033 0.000 0.752 286 L CB -1.025 41.062 42.059 0.047 0.000 0.891 286 L HN 0.402 nan 8.230 nan 0.000 0.432 287 G N 0.070 108.881 108.800 0.018 0.000 2.338 287 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.296 287 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.296 287 G C 0.448 175.335 174.900 -0.021 0.000 1.040 287 G CA 0.516 45.623 45.100 0.012 0.000 1.004 287 G HN 0.532 nan 8.290 nan 0.000 0.509 288 T N 0.405 114.929 114.554 -0.051 0.000 2.934 288 T HA 0.280 4.627 4.350 -0.005 0.000 0.306 288 T C 1.164 175.826 174.700 -0.064 0.000 1.042 288 T CA 0.153 62.186 62.100 -0.111 0.000 1.145 288 T CB 0.755 69.534 68.868 -0.148 0.000 0.982 288 T HN 0.357 nan 8.240 nan 0.000 0.544 289 L N 3.876 124.998 121.223 -0.168 0.000 2.281 289 L HA 0.323 4.659 4.340 -0.005 0.000 0.285 289 L C -0.659 176.074 176.870 -0.228 0.000 1.074 289 L CA -0.454 54.313 54.840 -0.121 0.000 0.817 289 L CB 0.231 42.210 42.059 -0.133 0.000 1.168 289 L HN 0.662 nan 8.230 nan 0.000 0.434 290 Y N 3.018 123.294 120.300 -0.039 0.000 2.345 290 Y HA 0.290 4.837 4.550 -0.005 0.000 0.331 290 Y C 0.206 176.008 175.900 -0.163 0.000 0.959 290 Y CA -0.674 57.324 58.100 -0.170 0.000 1.204 290 Y CB 0.533 38.828 38.460 -0.276 0.000 1.135 290 Y HN 0.518 nan 8.280 nan 0.000 0.477 291 H N 2.761 121.903 119.070 0.119 0.000 2.791 291 H HA -0.197 4.356 4.556 -0.005 0.000 0.302 291 H C 0.320 175.690 175.328 0.071 0.000 1.198 291 H CA 0.926 57.026 56.048 0.086 0.000 1.145 291 H CB -1.310 28.511 29.762 0.097 0.000 1.385 291 H HN 0.895 nan 8.280 nan 0.000 0.409 292 E N -2.537 117.727 120.200 0.105 0.000 3.673 292 E HA -0.186 4.161 4.350 -0.005 0.000 0.309 292 E C -0.016 176.627 176.600 0.072 0.000 0.819 292 E CA 0.993 57.430 56.400 0.062 0.000 1.111 292 E CB -0.599 29.136 29.700 0.059 0.000 1.561 292 E HN 0.477 nan 8.360 nan 0.000 0.450 293 K N 1.230 121.695 120.400 0.108 0.000 2.185 293 K HA 0.365 4.682 4.320 -0.005 0.000 0.269 293 K C 0.308 176.967 176.600 0.098 0.000 0.987 293 K CA -0.527 55.822 56.287 0.103 0.000 0.865 293 K CB 1.549 34.125 32.500 0.126 0.000 1.090 293 K HN -0.026 nan 8.250 nan 0.000 0.450 294 K N 2.568 123.008 120.400 0.068 0.000 2.349 294 K HA -0.007 4.310 4.320 -0.005 0.000 0.288 294 K C 0.034 176.682 176.600 0.081 0.000 1.058 294 K CA -0.058 56.265 56.287 0.059 0.000 0.953 294 K CB 0.600 33.120 32.500 0.033 0.000 0.997 294 K HN 0.471 nan 8.250 nan 0.000 0.477 295 Q N 3.539 123.410 119.800 0.118 0.000 2.311 295 Q HA 0.097 4.434 4.340 -0.005 0.000 0.272 295 Q C -0.340 175.705 176.000 0.074 0.000 1.012 295 Q CA -0.636 55.230 55.803 0.105 0.000 0.891 295 Q CB 0.798 29.638 28.738 0.170 0.000 1.201 295 Q HN 0.470 nan 8.270 nan 0.000 0.391 296 V N 1.353 121.295 119.914 0.046 0.000 2.997 296 V HA 0.261 4.378 4.120 -0.005 0.000 0.311 296 V C -0.008 176.110 176.094 0.040 0.000 1.066 296 V CA -0.894 61.432 62.300 0.042 0.000 1.039 296 V CB 1.022 32.856 31.823 0.020 0.000 1.081 296 V HN 0.909 nan 8.190 nan 0.000 0.467 297 H N 1.818 120.814 119.070 -0.123 0.000 3.034 297 H HA 0.162 4.715 4.556 -0.005 0.000 0.324 297 H C 0.690 175.784 175.328 -0.390 0.000 1.015 297 H CA 1.514 57.382 56.048 -0.301 0.000 1.429 297 H CB -0.663 28.842 29.762 -0.428 0.000 1.429 297 H HN 1.006 nan 8.280 nan 0.000 0.585 298 H N 0.445 119.143 119.070 -0.620 0.000 3.109 298 H HA -0.149 4.403 4.556 -0.005 0.000 0.245 298 H C 1.195 176.320 175.328 -0.339 0.000 1.187 298 H CA 0.250 55.897 56.048 -0.669 0.000 1.136 298 H CB -1.337 27.751 29.762 -1.123 0.000 1.243 298 H HN 0.799 nan 8.280 nan 0.000 0.328 299 G N 0.701 109.429 108.800 -0.120 0.000 3.374 299 G HA2 0.476 4.433 3.960 -0.005 0.000 0.252 299 G HA3 0.476 4.433 3.960 -0.005 0.000 0.252 299 G C 0.593 175.415 174.900 -0.129 0.000 1.326 299 G CA 0.536 45.579 45.100 -0.095 0.000 1.133 299 G HN 0.656 nan 8.290 nan 0.000 0.528 300 G N -0.753 107.980 108.800 -0.112 0.000 2.387 300 G HA2 0.447 4.404 3.960 -0.005 0.000 0.294 300 G HA3 0.447 4.404 3.960 -0.005 0.000 0.294 300 G C -1.916 172.999 174.900 0.025 0.000 1.509 300 G CA -0.722 44.362 45.100 -0.026 0.000 0.806 300 G HN 0.500 nan 8.290 nan 0.000 0.546 301 I N 0.863 121.488 120.570 0.092 0.000 2.692 301 I HA 0.668 4.835 4.170 -0.005 0.000 0.293 301 I C 0.111 176.117 176.117 -0.184 0.000 1.200 301 I CA -0.591 60.640 61.300 -0.116 0.000 1.036 301 I CB 2.381 40.211 38.000 -0.283 0.000 1.258 301 I HN 0.893 nan 8.210 nan 0.000 0.421 302 T N 2.777 117.099 114.554 -0.387 0.000 2.944 302 T HA 0.616 4.963 4.350 -0.005 0.000 0.284 302 T C -0.688 173.681 174.700 -0.551 0.000 1.010 302 T CA -0.382 61.473 62.100 -0.407 0.000 1.025 302 T CB 1.389 69.952 68.868 -0.509 0.000 1.079 302 T HN 0.350 nan 8.240 nan 0.000 0.516 303 F N 0.389 120.405 119.950 0.109 0.000 2.769 303 F HA 0.319 4.843 4.527 -0.005 0.000 0.358 303 F C 0.097 175.985 175.800 0.148 0.000 1.285 303 F CA -0.884 57.211 58.000 0.158 0.000 1.199 303 F CB 1.023 40.202 39.000 0.297 0.000 1.558 303 F HN 0.595 nan 8.300 nan 0.000 0.583 304 E N 1.709 121.994 120.200 0.142 0.000 2.052 304 E HA 0.248 4.595 4.350 -0.005 0.000 0.283 304 E C -0.695 175.966 176.600 0.101 0.000 1.071 304 E CA -0.408 56.036 56.400 0.073 0.000 0.851 304 E CB 0.650 30.308 29.700 -0.070 0.000 1.066 304 E HN 0.354 nan 8.360 nan 0.000 0.396 305 C N 4.374 123.743 119.300 0.115 0.000 2.394 305 C HA 0.289 4.745 4.460 -0.005 0.000 0.362 305 C C 0.308 175.309 174.990 0.019 0.000 1.268 305 C CA -0.326 58.733 59.018 0.069 0.000 1.828 305 C CB -1.238 26.529 27.740 0.044 0.000 2.442 305 C HN 0.833 nan 8.230 nan 0.000 0.549 306 Q N 1.394 121.204 119.800 0.017 0.000 2.919 306 Q HA 0.522 4.859 4.340 -0.005 0.000 0.323 306 Q C -1.786 174.223 176.000 0.014 0.000 0.829 306 Q CA -0.884 54.913 55.803 -0.010 0.000 0.803 306 Q CB 0.745 29.459 28.738 -0.041 0.000 1.423 306 Q HN 0.243 nan 8.270 nan 0.000 0.478 307 V N 1.937 121.859 119.914 0.014 0.000 2.555 307 V HA 0.186 4.303 4.120 -0.005 0.000 0.286 307 V C 0.397 176.500 176.094 0.015 0.000 1.044 307 V CA 0.178 62.493 62.300 0.024 0.000 1.026 307 V CB 1.275 33.119 31.823 0.035 0.000 0.981 307 V HN 0.730 nan 8.190 nan 0.000 0.480 308 S N 7.270 122.982 115.700 0.020 0.000 2.558 308 S HA 0.124 4.591 4.470 -0.005 0.000 0.291 308 S C -2.064 172.534 174.600 -0.004 0.000 1.306 308 S CA -0.773 57.433 58.200 0.010 0.000 1.056 308 S CB 0.478 63.682 63.200 0.006 0.000 0.836 308 S HN 0.624 nan 8.310 nan 0.000 0.504 309 P HA 0.304 nan 4.420 nan 0.000 0.272 309 P C 0.777 178.055 177.300 -0.035 0.000 1.230 309 P CA 0.553 63.637 63.100 -0.026 0.000 0.788 309 P CB 0.277 31.952 31.700 -0.043 0.000 0.949 310 G N 0.821 109.602 108.800 -0.033 0.000 2.157 310 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.239 310 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.239 310 G C 1.080 175.967 174.900 -0.022 0.000 0.982 310 G CA 0.483 45.562 45.100 -0.035 0.000 0.650 310 G HN 0.616 nan 8.290 nan 0.000 0.527 311 S N -0.094 115.599 115.700 -0.011 0.000 2.469 311 S HA -0.011 4.456 4.470 -0.005 0.000 0.238 311 S C 1.745 176.346 174.600 0.001 0.000 0.998 311 S CA 1.763 59.962 58.200 -0.002 0.000 0.957 311 S CB -0.059 63.147 63.200 0.008 0.000 0.764 311 S HN 0.466 nan 8.310 nan 0.000 0.514 312 E N 1.498 121.698 120.200 -0.001 0.000 2.110 312 E HA -0.093 4.254 4.350 -0.005 0.000 0.193 312 E C 2.132 178.730 176.600 -0.003 0.000 0.988 312 E CA 1.459 57.860 56.400 0.002 0.000 0.804 312 E CB -0.302 29.398 29.700 0.001 0.000 0.745 312 E HN 0.596 nan 8.360 nan 0.000 0.458 313 Q N -0.753 119.040 119.800 -0.011 0.000 2.373 313 Q HA 0.281 4.618 4.340 -0.005 0.000 0.210 313 Q C 0.155 176.147 176.000 -0.013 0.000 0.913 313 Q CA 0.513 56.308 55.803 -0.014 0.000 0.911 313 Q CB 0.800 29.525 28.738 -0.022 0.000 1.040 313 Q HN 0.210 nan 8.270 nan 0.000 0.521 314 I N 1.651 122.212 120.570 -0.014 0.000 2.668 314 I HA 0.204 4.371 4.170 -0.005 0.000 0.276 314 I C -1.924 174.191 176.117 -0.005 0.000 1.139 314 I CA -1.817 59.475 61.300 -0.013 0.000 1.133 314 I CB 1.605 39.592 38.000 -0.023 0.000 1.327 314 I HN -0.085 nan 8.210 nan 0.000 0.520 315 P HA -0.213 nan 4.420 nan 0.000 0.217 315 P C 1.064 178.369 177.300 0.008 0.000 1.148 315 P CA 1.490 64.594 63.100 0.006 0.000 0.834 315 P CB 0.312 32.017 31.700 0.008 0.000 0.783 316 E N -0.295 119.908 120.200 0.006 0.000 2.160 316 E HA -0.137 4.210 4.350 -0.005 0.000 0.195 316 E C 2.072 178.678 176.600 0.010 0.000 0.991 316 E CA 0.757 57.161 56.400 0.008 0.000 0.810 316 E CB -1.267 28.437 29.700 0.005 0.000 0.742 316 E HN 0.288 nan 8.360 nan 0.000 0.466 317 L N -0.678 120.549 121.223 0.006 0.000 2.187 317 L HA -0.032 4.304 4.340 -0.005 0.000 0.213 317 L C 1.221 178.101 176.870 0.016 0.000 1.100 317 L CA 0.941 55.786 54.840 0.008 0.000 0.765 317 L CB -0.511 41.548 42.059 0.000 0.000 0.904 317 L HN 0.309 nan 8.230 nan 0.000 0.437 318 G N -1.222 107.590 108.800 0.018 0.000 2.357 318 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.289 318 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.289 318 G C -2.104 172.814 174.900 0.030 0.000 1.302 318 G CA -0.652 44.464 45.100 0.026 0.000 0.936 318 G HN -0.078 nan 8.290 nan 0.000 0.513 319 D N -0.039 120.385 120.400 0.040 0.000 2.686 319 D HA 0.502 5.138 4.640 -0.005 0.000 0.249 319 D C 1.126 177.465 176.300 0.065 0.000 1.260 319 D CA -0.456 53.572 54.000 0.046 0.000 0.910 319 D CB 1.302 42.128 40.800 0.043 0.000 1.323 319 D HN 0.810 nan 8.370 nan 0.000 0.561 320 I N 0.949 121.558 120.570 0.066 0.000 3.904 320 I HA 0.232 4.399 4.170 -0.005 0.000 0.333 320 I C 0.710 176.887 176.117 0.101 0.000 1.361 320 I CA -0.543 60.810 61.300 0.089 0.000 1.116 320 I CB 0.117 38.155 38.000 0.062 0.000 1.028 320 I HN 0.140 nan 8.210 nan 0.000 0.398 321 S N 1.969 117.718 115.700 0.082 0.000 2.584 321 S HA 0.419 4.886 4.470 -0.005 0.000 0.270 321 S C -0.555 174.102 174.600 0.096 0.000 1.346 321 S CA -0.477 57.768 58.200 0.075 0.000 1.018 321 S CB 1.679 64.910 63.200 0.051 0.000 0.899 321 S HN 0.399 nan 8.310 nan 0.000 0.542 322 L N 1.753 123.021 121.223 0.077 0.000 2.404 322 L HA 0.555 4.891 4.340 -0.005 0.000 0.272 322 L C -0.521 176.367 176.870 0.030 0.000 0.980 322 L CA -0.360 54.523 54.840 0.072 0.000 0.836 322 L CB 1.608 43.706 42.059 0.064 0.000 1.238 322 L HN 0.824 nan 8.230 nan 0.000 0.408 323 K N 3.307 123.726 120.400 0.031 0.000 2.237 323 K HA 0.646 4.963 4.320 -0.005 0.000 0.270 323 K C 0.030 176.631 176.600 0.003 0.000 1.015 323 K CA -0.163 56.134 56.287 0.017 0.000 0.949 323 K CB 1.078 33.591 32.500 0.021 0.000 0.976 323 K HN 0.822 nan 8.250 nan 0.000 0.472 324 A N 1.572 124.390 122.820 -0.003 0.000 2.565 324 A HA 0.271 4.588 4.320 -0.005 0.000 0.237 324 A C 1.293 178.872 177.584 -0.008 0.000 1.053 324 A CA 1.018 53.048 52.037 -0.011 0.000 0.755 324 A CB -0.724 18.273 19.000 -0.006 0.000 0.980 324 A HN 0.970 nan 8.150 nan 0.000 0.506 325 G N 0.984 109.775 108.800 -0.015 0.000 2.304 325 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.252 325 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.252 325 G C 0.323 175.221 174.900 -0.003 0.000 1.014 325 G CA 0.787 45.881 45.100 -0.010 0.000 0.619 325 G HN 1.516 nan 8.290 nan 0.000 0.525 326 E N 1.138 121.340 120.200 0.002 0.000 2.354 326 E HA 0.479 4.826 4.350 -0.005 0.000 0.269 326 E C -0.028 176.584 176.600 0.020 0.000 1.036 326 E CA -0.645 55.763 56.400 0.015 0.000 0.876 326 E CB 0.674 30.389 29.700 0.024 0.000 1.009 326 E HN 0.183 nan 8.360 nan 0.000 0.416 327 K N 4.348 124.766 120.400 0.029 0.000 2.285 327 K HA 0.057 4.374 4.320 -0.005 0.000 0.286 327 K C -1.171 175.477 176.600 0.080 0.000 1.072 327 K CA -0.456 55.856 56.287 0.043 0.000 0.913 327 K CB 0.478 32.999 32.500 0.036 0.000 1.067 327 K HN 0.541 nan 8.250 nan 0.000 0.479 328 Y N 3.343 123.622 120.300 -0.034 0.000 2.304 328 Y HA 0.101 4.648 4.550 -0.005 0.000 0.327 328 Y C -0.433 175.489 175.900 0.037 0.000 1.209 328 Y CA 0.385 58.493 58.100 0.013 0.000 1.299 328 Y CB 0.898 39.367 38.460 0.015 0.000 1.249 328 Y HN 0.539 nan 8.280 nan 0.000 0.519 329 Q N 3.475 122.956 119.800 -0.531 0.000 2.353 329 Q HA 0.764 5.101 4.340 -0.005 0.000 0.275 329 Q C -1.849 173.820 176.000 -0.551 0.000 1.029 329 Q CA -1.156 54.447 55.803 -0.333 0.000 0.848 329 Q CB 2.396 31.108 28.738 -0.044 0.000 1.390 329 Q HN 0.832 nan 8.270 nan 0.000 0.401 330 A N 1.040 123.738 122.820 -0.204 0.000 2.574 330 A HA 0.889 5.206 4.320 -0.005 0.000 0.297 330 A C -1.247 176.467 177.584 0.217 0.000 1.062 330 A CA -0.501 51.522 52.037 -0.024 0.000 0.686 330 A CB 2.261 21.280 19.000 0.031 0.000 1.285 330 A HN 0.466 nan 8.150 nan 0.000 0.403 331 T N 1.561 116.228 114.554 0.189 0.000 2.991 331 T HA 0.668 5.015 4.350 -0.005 0.000 0.303 331 T C -0.850 173.905 174.700 0.092 0.000 1.015 331 T CA -0.228 61.992 62.100 0.200 0.000 1.007 331 T CB 1.698 70.669 68.868 0.172 0.000 1.034 331 T HN 0.677 nan 8.240 nan 0.000 0.446 332 T N 3.519 118.098 114.554 0.042 0.000 2.886 332 T HA 0.705 5.052 4.350 -0.005 0.000 0.292 332 T C -0.643 173.907 174.700 -0.250 0.000 1.012 332 T CA -0.517 61.522 62.100 -0.101 0.000 0.982 332 T CB 0.847 69.674 68.868 -0.068 0.000 1.018 332 T HN 0.448 nan 8.240 nan 0.000 0.451 333 I N 2.703 123.091 120.570 -0.303 0.000 2.533 333 I HA 0.438 4.605 4.170 -0.005 0.000 0.290 333 I C -1.387 174.534 176.117 -0.327 0.000 1.056 333 I CA -1.010 60.148 61.300 -0.237 0.000 1.057 333 I CB 1.984 39.971 38.000 -0.021 0.000 1.240 333 I HN 0.610 nan 8.210 nan 0.000 0.423 334 Y N 3.843 124.183 120.300 0.066 0.000 2.328 334 Y HA 0.468 5.014 4.550 -0.005 0.000 0.333 334 Y C 0.329 176.514 175.900 0.475 0.000 0.958 334 Y CA -0.662 57.597 58.100 0.265 0.000 1.167 334 Y CB 2.029 40.746 38.460 0.428 0.000 1.151 334 Y HN 0.520 nan 8.280 nan 0.000 0.470 335 S N 4.151 120.174 115.700 0.538 0.000 2.500 335 S HA 0.691 5.158 4.470 -0.005 0.000 0.301 335 S C -1.334 173.427 174.600 0.268 0.000 1.092 335 S CA -0.814 57.653 58.200 0.445 0.000 1.030 335 S CB 1.514 64.914 63.200 0.333 0.000 1.031 335 S HN 0.606 nan 8.310 nan 0.000 0.483 336 L N 4.010 125.327 121.223 0.157 0.000 2.307 336 L HA 0.659 4.996 4.340 -0.005 0.000 0.282 336 L C -0.828 175.760 176.870 -0.470 0.000 1.051 336 L CA 0.232 55.019 54.840 -0.089 0.000 0.804 336 L CB 0.746 42.764 42.059 -0.069 0.000 1.197 336 L HN 0.860 nan 8.230 nan 0.000 0.431 337 H N 2.367 121.450 119.070 0.022 0.000 2.928 337 H HA 0.534 5.087 4.556 -0.005 0.000 0.371 337 H C -0.995 174.315 175.328 -0.031 0.000 1.186 337 H CA -0.754 55.297 56.048 0.006 0.000 1.134 337 H CB 2.292 32.055 29.762 0.003 0.000 1.824 337 H HN 0.543 nan 8.280 nan 0.000 0.554 338 T N 1.865 116.503 114.554 0.140 0.000 2.861 338 T HA 0.199 4.546 4.350 -0.005 0.000 0.287 338 T C -0.063 174.665 174.700 0.046 0.000 1.003 338 T CA -0.926 61.209 62.100 0.057 0.000 0.977 338 T CB 1.016 69.908 68.868 0.040 0.000 0.996 338 T HN 0.539 nan 8.240 nan 0.000 0.448 339 K N 1.550 121.960 120.400 0.017 0.000 3.016 339 K HA -0.173 4.144 4.320 -0.005 0.000 0.262 339 K C 0.726 177.292 176.600 -0.055 0.000 1.043 339 K CA -0.019 56.266 56.287 -0.002 0.000 0.761 339 K CB -1.307 31.209 32.500 0.027 0.000 1.230 339 K HN 0.341 nan 8.250 nan 0.000 0.485 340 L N 0.804 121.988 121.223 -0.065 0.000 2.201 340 L HA -0.104 4.233 4.340 -0.005 0.000 0.212 340 L C 1.117 177.879 176.870 -0.180 0.000 1.105 340 L CA 1.929 56.697 54.840 -0.119 0.000 0.775 340 L CB -0.085 41.905 42.059 -0.114 0.000 0.913 340 L HN 0.470 nan 8.230 nan 0.000 0.440 341 E N -3.339 116.736 120.200 -0.209 0.000 2.442 341 E HA 0.219 4.566 4.350 -0.005 0.000 0.278 341 E C -1.188 175.215 176.600 -0.329 0.000 1.082 341 E CA -0.878 55.328 56.400 -0.323 0.000 0.861 341 E CB 0.430 30.030 29.700 -0.168 0.000 1.462 341 E HN -0.023 nan 8.360 nan 0.000 0.458 342 H N 1.100 120.140 119.070 -0.048 0.000 2.690 342 H HA 0.269 4.822 4.556 -0.005 0.000 0.289 342 H C -0.817 174.341 175.328 -0.282 0.000 1.089 342 H CA -0.169 55.775 56.048 -0.174 0.000 1.299 342 H CB 0.313 30.052 29.762 -0.039 0.000 1.405 342 H HN 0.404 nan 8.280 nan 0.000 0.463 343 H N 4.883 123.607 119.070 -0.577 0.000 2.791 343 H HA 0.166 4.719 4.556 -0.005 0.000 0.272 343 H C -1.068 173.912 175.328 -0.579 0.000 1.188 343 H CA -0.533 55.307 56.048 -0.346 0.000 1.436 343 H CB 0.161 29.867 29.762 -0.093 0.000 1.467 343 H HN 0.656 nan 8.280 nan 0.000 0.500 344 H N 5.511 124.287 119.070 -0.490 0.000 2.791 344 H HA 0.291 4.844 4.556 -0.005 0.000 0.272 344 H C -0.142 174.759 175.328 -0.711 0.000 1.188 344 H CA -0.469 55.341 56.048 -0.397 0.000 1.436 344 H CB 0.506 30.145 29.762 -0.205 0.000 1.467 344 H HN 0.669 nan 8.280 nan 0.000 0.500 345 H N 1.427 120.468 119.070 -0.048 0.000 2.869 345 H HA 0.345 4.898 4.556 -0.005 0.000 0.342 345 H C -0.153 175.252 175.328 0.129 0.000 1.250 345 H CA -0.659 55.369 56.048 -0.033 0.000 1.217 345 H CB 2.570 32.266 29.762 -0.110 0.000 1.917 345 H HN 0.741 nan 8.280 nan 0.000 0.586 346 H N -1.432 117.753 119.070 0.192 0.000 2.894 346 H HA 0.451 5.004 4.556 -0.005 0.000 0.367 346 H C -1.209 174.133 175.328 0.023 0.000 1.144 346 H CA -0.648 55.491 56.048 0.152 0.000 1.180 346 H CB 1.445 31.252 29.762 0.076 0.000 1.758 346 H HN 0.458 nan 8.280 nan 0.000 0.541 347 H N 0.000 119.200 119.070 0.217 0.000 2.539 347 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 347 H CA 0.000 56.138 56.048 0.150 0.000 1.023 347 H CB 0.000 29.836 29.762 0.124 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496