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 3fbg_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKAIGFEQP FKLSDGNLFK TFNLDIPEPK VHEILVKIQS ISVNPVDTKQ DATA SEQUENCE RLMDVSKAPR VLGFDAIGVV ESVGNEVTMF NQGDIVYYSG SPDQNGSNAE DATA SEQUENCE YQLINERLVA KAPKNISAEQ AVSLPLTGIT AYETLFDVFG ISRNRNENEG DATA SEQUENCE KTLLIINGAG GVGSIATQIA KAYGLRVITT ASRNETIEWT KKMGADIVLN DATA SEQUENCE HKESLLNQFK TQGIELVDYV FCTFNTDMYY DDMIQLVKPR GHIATIVAFE DATA SEQUENCE NDQDLNALKP KSLSFSHEFM FARPLNQTDD MIKHHEYLED ITNKVEQNIY DATA SEQUENCE QPTTTKVIEG LTTENIYQAH QILESNTMIG KLVINL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.631 174.600 0.052 0.000 1.055 0 S CA 0.000 58.205 58.200 0.008 0.000 1.107 0 S CB 0.000 63.215 63.200 0.026 0.000 0.593 1 L N -1.845 119.428 121.223 0.083 0.000 2.422 1 L HA 1.043 5.383 4.340 0.001 0.000 0.264 1 L C -0.342 176.611 176.870 0.137 0.000 0.984 1 L CA -0.976 53.962 54.840 0.164 0.000 0.819 1 L CB 0.668 42.874 42.059 0.245 0.000 1.330 1 L HN 1.199 nan 8.230 nan 0.000 0.410 2 K N 1.376 121.855 120.400 0.131 0.000 2.205 2 K HA 0.952 5.272 4.320 0.001 0.000 0.279 2 K C -0.277 176.394 176.600 0.118 0.000 1.027 2 K CA 0.034 56.387 56.287 0.111 0.000 0.932 2 K CB 1.025 33.571 32.500 0.077 0.000 1.032 2 K HN 1.513 nan 8.250 nan 0.000 0.466 3 A N 2.013 124.924 122.820 0.152 0.000 2.449 3 A HA 0.758 5.078 4.320 0.001 0.000 0.302 3 A C -1.010 176.712 177.584 0.230 0.000 1.048 3 A CA -0.645 51.483 52.037 0.152 0.000 0.708 3 A CB 0.978 20.053 19.000 0.124 0.000 1.274 3 A HN 0.598 nan 8.150 nan 0.000 0.410 4 I N 2.019 122.693 120.570 0.173 0.000 2.336 4 I HA 0.660 4.831 4.170 0.001 0.000 0.292 4 I C 0.748 177.051 176.117 0.310 0.000 0.991 4 I CA 0.093 61.527 61.300 0.224 0.000 1.227 4 I CB 0.496 38.534 38.000 0.063 0.000 1.366 4 I HN 0.847 nan 8.210 nan 0.000 0.466 5 G N 5.775 114.906 108.800 0.553 0.000 2.682 5 G HA2 0.790 4.750 3.960 0.001 0.000 0.303 5 G HA3 0.790 4.750 3.960 0.001 0.000 0.303 5 G C -1.664 173.717 174.900 0.802 0.000 1.341 5 G CA -0.560 44.854 45.100 0.524 0.000 0.784 5 G HN 0.471 nan 8.290 nan 0.000 0.497 6 F N -2.377 117.817 119.950 0.407 0.000 2.645 6 F HA 0.788 5.315 4.527 0.000 0.000 0.310 6 F C 0.392 176.325 175.800 0.222 0.000 1.102 6 F CA -1.053 57.153 58.000 0.344 0.000 0.952 6 F CB 1.998 41.221 39.000 0.371 0.000 1.326 6 F HN 0.506 nan 8.300 nan 0.000 0.456 7 E N -0.426 119.958 120.200 0.305 0.000 2.216 7 E HA 0.153 4.503 4.350 0.001 0.000 0.192 7 E C -0.467 176.237 176.600 0.175 0.000 0.973 7 E CA 0.516 57.006 56.400 0.150 0.000 0.851 7 E CB 0.368 30.163 29.700 0.158 0.000 0.804 7 E HN 0.573 nan 8.360 nan 0.000 0.477 8 Q N 0.170 120.192 119.800 0.371 0.000 2.418 8 Q HA 0.338 4.678 4.340 0.001 0.000 0.282 8 Q C -2.709 173.637 176.000 0.576 0.000 1.044 8 Q CA -2.294 53.727 55.803 0.363 0.000 0.813 8 Q CB 1.858 30.722 28.738 0.209 0.000 1.428 8 Q HN -0.077 nan 8.270 nan 0.000 0.402 9 P HA 0.114 nan 4.420 nan 0.000 0.267 9 P C -0.966 176.465 177.300 0.219 0.000 1.200 9 P CA 0.397 63.647 63.100 0.251 0.000 0.772 9 P CB 0.067 31.863 31.700 0.160 0.000 0.855 10 F N -1.173 118.692 119.950 -0.142 0.000 2.654 10 F HA 0.553 5.080 4.527 0.001 0.000 0.308 10 F C -0.740 174.987 175.800 -0.121 0.000 1.108 10 F CA -1.430 56.496 58.000 -0.124 0.000 0.957 10 F CB 1.323 40.229 39.000 -0.157 0.000 1.309 10 F HN -0.010 nan 8.300 nan 0.000 0.446 11 K N 2.571 122.997 120.400 0.044 0.000 2.202 11 K HA 0.361 4.681 4.320 0.001 0.000 0.264 11 K C 0.660 177.336 176.600 0.126 0.000 1.010 11 K CA -0.664 55.624 56.287 0.002 0.000 0.940 11 K CB 1.677 34.202 32.500 0.042 0.000 0.983 11 K HN 0.792 nan 8.250 nan 0.000 0.475 12 L N 1.235 122.495 121.223 0.062 0.000 2.275 12 L HA -0.178 4.162 4.340 0.001 0.000 0.215 12 L C 2.330 179.363 176.870 0.271 0.000 1.119 12 L CA 1.121 56.069 54.840 0.180 0.000 0.790 12 L CB -0.465 41.575 42.059 -0.032 0.000 0.919 12 L HN 0.734 nan 8.230 nan 0.000 0.443 13 S N -1.702 114.095 115.700 0.162 0.000 2.474 13 S HA -0.137 4.334 4.470 0.001 0.000 0.235 13 S C 1.306 175.984 174.600 0.130 0.000 0.997 13 S CA 0.741 59.023 58.200 0.138 0.000 0.949 13 S CB -0.281 62.969 63.200 0.085 0.000 0.766 13 S HN 0.372 nan 8.310 nan 0.000 0.517 14 D N 2.034 122.527 120.400 0.156 0.000 2.378 14 D HA 0.286 4.926 4.640 0.001 0.000 0.227 14 D C 1.288 177.607 176.300 0.031 0.000 1.012 14 D CA 1.066 55.123 54.000 0.096 0.000 0.905 14 D CB -0.245 40.632 40.800 0.129 0.000 0.895 14 D HN 0.661 nan 8.370 nan 0.000 0.532 15 G N 1.268 110.124 108.800 0.094 0.000 2.710 15 G HA2 -0.263 3.697 3.960 0.001 0.000 0.668 15 G HA3 -0.263 3.697 3.960 0.001 0.000 0.668 15 G C -0.207 174.556 174.900 -0.229 0.000 1.320 15 G CA -0.623 44.430 45.100 -0.078 0.000 0.860 15 G HN 0.205 nan 8.290 nan 0.000 0.538 16 N N 0.321 118.657 118.700 -0.605 0.000 2.498 16 N HA 0.250 4.990 4.740 0.001 0.000 0.277 16 N C 1.407 176.684 175.510 -0.388 0.000 1.208 16 N CA 0.009 52.730 53.050 -0.549 0.000 1.029 16 N CB -0.367 37.763 38.487 -0.595 0.000 1.403 16 N HN 0.527 nan 8.380 nan 0.000 0.500 17 L N 2.028 122.824 121.223 -0.711 0.000 2.611 17 L HA 0.239 4.579 4.340 0.001 0.000 0.229 17 L C 0.078 176.619 176.870 -0.548 0.000 1.137 17 L CA -0.292 54.038 54.840 -0.849 0.000 0.901 17 L CB -0.306 40.879 42.059 -1.458 0.000 1.098 17 L HN 0.297 nan 8.230 nan 0.000 0.456 18 F N 0.969 120.871 119.950 -0.079 0.000 2.553 18 F HA 0.134 4.661 4.527 0.000 0.000 0.356 18 F C 0.713 176.537 175.800 0.039 0.000 1.142 18 F CA 0.313 58.395 58.000 0.137 0.000 1.322 18 F CB 0.242 39.356 39.000 0.191 0.000 1.126 18 F HN -0.099 nan 8.300 nan 0.000 0.599 19 K N 0.322 120.901 120.400 0.299 0.000 2.482 19 K HA 0.494 4.815 4.320 0.001 0.000 0.257 19 K C -1.079 175.483 176.600 -0.064 0.000 0.969 19 K CA -1.032 55.248 56.287 -0.011 0.000 0.842 19 K CB 2.144 34.501 32.500 -0.238 0.000 1.359 19 K HN 0.422 nan 8.250 nan 0.000 0.441 20 T N 1.843 116.261 114.554 -0.226 0.000 2.767 20 T HA 0.479 4.830 4.350 0.001 0.000 0.288 20 T C -0.820 173.671 174.700 -0.349 0.000 0.963 20 T CA -0.296 61.724 62.100 -0.134 0.000 1.019 20 T CB 0.021 68.848 68.868 -0.068 0.000 0.923 20 T HN 0.211 nan 8.240 nan 0.000 0.468 21 F N 2.043 122.020 119.950 0.044 0.000 2.522 21 F HA 0.456 4.983 4.527 0.001 0.000 0.324 21 F C 0.688 176.506 175.800 0.031 0.000 1.077 21 F CA -1.188 56.832 58.000 0.034 0.000 0.944 21 F CB 1.514 40.534 39.000 0.032 0.000 1.175 21 F HN 0.331 nan 8.300 nan 0.000 0.468 22 N N 3.487 122.310 118.700 0.206 0.000 2.444 22 N HA 0.564 5.304 4.740 0.001 0.000 0.262 22 N C -1.232 174.354 175.510 0.127 0.000 0.974 22 N CA -0.236 52.892 53.050 0.129 0.000 0.933 22 N CB 1.561 40.093 38.487 0.076 0.000 1.137 22 N HN 0.459 nan 8.380 nan 0.000 0.498 23 L N 0.679 121.962 121.223 0.100 0.000 2.354 23 L HA 0.461 4.802 4.340 0.001 0.000 0.264 23 L C -0.019 176.870 176.870 0.032 0.000 1.008 23 L CA -1.133 53.745 54.840 0.063 0.000 0.819 23 L CB 1.881 43.972 42.059 0.053 0.000 1.339 23 L HN 0.215 nan 8.230 nan 0.000 0.420 24 D N 1.733 122.138 120.400 0.009 0.000 2.414 24 D HA 0.246 4.886 4.640 0.001 0.000 0.242 24 D C 0.019 176.295 176.300 -0.040 0.000 1.129 24 D CA 0.207 54.197 54.000 -0.017 0.000 0.885 24 D CB 1.515 42.303 40.800 -0.021 0.000 1.198 24 D HN 0.246 nan 8.370 nan 0.000 0.437 25 I N 3.983 124.498 120.570 -0.091 0.000 2.436 25 I HA 0.077 4.248 4.170 0.001 0.000 0.289 25 I C -1.470 174.574 176.117 -0.122 0.000 1.083 25 I CA -1.413 59.786 61.300 -0.168 0.000 1.372 25 I CB 0.242 38.031 38.000 -0.352 0.000 1.408 25 I HN 0.097 nan 8.210 nan 0.000 0.516 26 P HA 0.304 nan 4.420 nan 0.000 0.274 26 P C -0.495 176.769 177.300 -0.060 0.000 1.246 26 P CA -0.194 62.874 63.100 -0.055 0.000 0.795 26 P CB 0.640 32.324 31.700 -0.028 0.000 1.006 27 E N 1.270 121.444 120.200 -0.044 0.000 2.195 27 E HA 0.508 4.858 4.350 0.001 0.000 0.271 27 E C -2.520 174.064 176.600 -0.027 0.000 0.923 27 E CA -2.120 54.257 56.400 -0.038 0.000 0.790 27 E CB 0.205 29.884 29.700 -0.036 0.000 1.155 27 E HN 0.423 nan 8.360 nan 0.000 0.402 28 P HA 0.241 nan 4.420 nan 0.000 0.280 28 P C -0.533 176.754 177.300 -0.022 0.000 1.244 28 P CA -0.335 62.755 63.100 -0.016 0.000 0.784 28 P CB 0.797 32.493 31.700 -0.007 0.000 0.913 29 K N 1.029 121.416 120.400 -0.021 0.000 2.187 29 K HA 0.078 4.398 4.320 0.001 0.000 0.247 29 K C 1.575 178.144 176.600 -0.052 0.000 1.019 29 K CA -0.733 55.535 56.287 -0.032 0.000 0.893 29 K CB 0.081 32.568 32.500 -0.021 0.000 1.025 29 K HN 0.041 nan 8.250 nan 0.000 0.500 30 V N 0.796 120.650 119.914 -0.101 0.000 2.265 30 V HA -0.314 3.806 4.120 0.001 0.000 0.259 30 V C 1.369 177.300 176.094 -0.272 0.000 1.084 30 V CA 2.033 64.200 62.300 -0.221 0.000 1.076 30 V CB -0.887 30.738 31.823 -0.331 0.000 0.680 30 V HN 0.711 nan 8.190 nan 0.000 0.452 31 H N -1.657 117.409 119.070 -0.008 0.000 2.528 31 H HA 0.339 4.896 4.556 0.001 0.000 0.282 31 H C 0.533 175.860 175.328 -0.001 0.000 1.097 31 H CA -0.335 55.711 56.048 -0.004 0.000 1.121 31 H CB 0.311 30.067 29.762 -0.011 0.000 1.590 31 H HN 0.534 nan 8.280 nan 0.000 0.553 32 E N 1.648 121.890 120.200 0.071 0.000 2.248 32 E HA 0.369 4.719 4.350 0.001 0.000 0.272 32 E C -0.286 176.325 176.600 0.018 0.000 1.008 32 E CA -0.826 55.592 56.400 0.029 0.000 0.856 32 E CB 2.336 32.037 29.700 0.002 0.000 1.120 32 E HN 0.312 nan 8.360 nan 0.000 0.397 33 I N -0.580 119.978 120.570 -0.019 0.000 2.693 33 I HA 0.532 4.703 4.170 0.001 0.000 0.303 33 I C -1.206 174.887 176.117 -0.040 0.000 1.025 33 I CA -1.259 60.026 61.300 -0.024 0.000 1.086 33 I CB 1.386 39.353 38.000 -0.054 0.000 1.268 33 I HN 0.327 nan 8.210 nan 0.000 0.440 34 L N 6.048 127.272 121.223 0.001 0.000 2.287 34 L HA 0.637 4.977 4.340 0.001 0.000 0.287 34 L C -1.032 175.886 176.870 0.081 0.000 1.022 34 L CA -0.296 54.569 54.840 0.042 0.000 0.814 34 L CB 1.548 43.637 42.059 0.049 0.000 1.217 34 L HN 0.534 nan 8.230 nan 0.000 0.420 35 V N 4.908 124.885 119.914 0.105 0.000 2.459 35 V HA 0.422 4.542 4.120 0.001 0.000 0.295 35 V C -0.135 176.028 176.094 0.116 0.000 1.029 35 V CA -0.857 61.508 62.300 0.108 0.000 0.874 35 V CB 1.599 33.504 31.823 0.137 0.000 0.985 35 V HN 0.734 nan 8.190 nan 0.000 0.438 36 K N 5.209 125.624 120.400 0.026 0.000 2.267 36 K HA 0.386 4.706 4.320 0.001 0.000 0.282 36 K C -0.414 176.088 176.600 -0.163 0.000 1.078 36 K CA -0.624 55.514 56.287 -0.248 0.000 0.903 36 K CB 0.460 32.832 32.500 -0.213 0.000 1.111 36 K HN 0.485 nan 8.250 nan 0.000 0.475 37 I N 4.698 125.155 120.570 -0.187 0.000 2.618 37 I HA -0.063 4.107 4.170 0.001 0.000 0.284 37 I C 1.117 177.173 176.117 -0.102 0.000 1.146 37 I CA 0.660 61.901 61.300 -0.097 0.000 1.425 37 I CB 1.135 39.086 38.000 -0.082 0.000 1.383 37 I HN 0.845 nan 8.210 nan 0.000 0.562 38 Q N 2.994 122.755 119.800 -0.065 0.000 2.481 38 Q HA 0.181 4.521 4.340 0.001 0.000 0.219 38 Q C -0.002 175.970 176.000 -0.046 0.000 0.920 38 Q CA 0.454 56.224 55.803 -0.054 0.000 0.915 38 Q CB 0.622 29.337 28.738 -0.038 0.000 1.057 38 Q HN 0.678 nan 8.270 nan 0.000 0.581 39 S N 0.026 115.699 115.700 -0.045 0.000 2.588 39 S HA 0.658 5.128 4.470 0.001 0.000 0.275 39 S C -1.073 173.494 174.600 -0.055 0.000 1.130 39 S CA -0.813 57.364 58.200 -0.039 0.000 0.855 39 S CB 1.963 65.149 63.200 -0.022 0.000 1.116 39 S HN 0.336 nan 8.310 nan 0.000 0.472 40 I N -1.404 119.136 120.570 -0.051 0.000 3.174 40 I HA 0.910 5.080 4.170 0.001 0.000 0.313 40 I C -0.629 175.462 176.117 -0.043 0.000 1.155 40 I CA -0.679 60.583 61.300 -0.065 0.000 0.977 40 I CB 2.111 40.066 38.000 -0.074 0.000 1.248 40 I HN 0.518 nan 8.210 nan 0.000 0.453 41 S N 1.395 117.071 115.700 -0.040 0.000 2.599 41 S HA 0.809 5.279 4.470 0.001 0.000 0.294 41 S C -1.045 173.544 174.600 -0.019 0.000 1.094 41 S CA -0.515 57.672 58.200 -0.022 0.000 0.931 41 S CB 1.973 65.168 63.200 -0.008 0.000 1.093 41 S HN 0.511 nan 8.310 nan 0.000 0.488 42 V N 4.504 124.404 119.914 -0.022 0.000 2.459 42 V HA 0.578 4.698 4.120 0.001 0.000 0.295 42 V C -0.173 175.906 176.094 -0.024 0.000 1.029 42 V CA -0.815 61.465 62.300 -0.032 0.000 0.874 42 V CB 1.623 33.411 31.823 -0.059 0.000 0.985 42 V HN 0.839 nan 8.190 nan 0.000 0.438 43 N N 4.216 122.921 118.700 0.008 0.000 2.380 43 N HA 0.442 5.182 4.740 0.001 0.000 0.290 43 N C -2.132 173.388 175.510 0.016 0.000 1.236 43 N CA -1.438 51.633 53.050 0.036 0.000 0.780 43 N CB 2.543 41.100 38.487 0.116 0.000 1.438 43 N HN 0.172 nan 8.380 nan 0.000 0.491 44 P HA -0.139 nan 4.420 nan 0.000 0.216 44 P C 1.501 178.843 177.300 0.070 0.000 1.150 44 P CA 0.787 63.906 63.100 0.032 0.000 0.843 44 P CB 0.398 32.136 31.700 0.063 0.000 0.787 45 V N -0.089 119.905 119.914 0.133 0.000 2.594 45 V HA -0.265 3.855 4.120 0.001 0.000 0.253 45 V C 1.387 177.624 176.094 0.238 0.000 1.069 45 V CA 2.197 64.609 62.300 0.187 0.000 1.082 45 V CB -1.115 30.852 31.823 0.240 0.000 0.680 45 V HN 0.046 nan 8.190 nan 0.000 0.469 46 D N 0.054 120.603 120.400 0.247 0.000 2.097 46 D HA -0.184 4.457 4.640 0.001 0.000 0.195 46 D C 2.343 178.731 176.300 0.147 0.000 0.989 46 D CA 2.067 56.218 54.000 0.253 0.000 0.827 46 D CB -0.255 40.544 40.800 -0.001 0.000 0.966 46 D HN 0.680 nan 8.370 nan 0.000 0.456 47 T N -1.313 113.210 114.554 -0.052 0.000 2.904 47 T HA -0.068 4.282 4.350 0.001 0.000 0.267 47 T C 1.701 176.432 174.700 0.051 0.000 1.059 47 T CA 0.611 62.704 62.100 -0.011 0.000 1.137 47 T CB 0.009 68.833 68.868 -0.073 0.000 0.879 47 T HN -0.098 nan 8.240 nan 0.000 0.467 48 K N 0.934 121.379 120.400 0.074 0.000 2.116 48 K HA 0.116 4.436 4.320 0.001 0.000 0.203 48 K C 2.551 179.211 176.600 0.099 0.000 1.052 48 K CA 0.778 57.108 56.287 0.072 0.000 0.952 48 K CB -0.344 32.203 32.500 0.078 0.000 0.729 48 K HN 0.391 nan 8.250 nan 0.000 0.446 49 Q N 0.534 120.436 119.800 0.169 0.000 2.230 49 Q HA -0.053 4.287 4.340 0.001 0.000 0.202 49 Q C 1.942 178.102 176.000 0.268 0.000 0.963 49 Q CA 0.640 56.579 55.803 0.226 0.000 0.866 49 Q CB -0.104 28.835 28.738 0.334 0.000 0.931 49 Q HN 0.252 nan 8.270 nan 0.000 0.452 50 R N 0.538 121.142 120.500 0.174 0.000 2.328 50 R HA -0.013 4.327 4.340 0.001 0.000 0.207 50 R C 1.368 177.544 176.300 -0.206 0.000 1.056 50 R CA 0.379 56.390 56.100 -0.148 0.000 1.016 50 R CB 0.076 30.168 30.300 -0.347 0.000 0.872 50 R HN 0.216 nan 8.270 nan 0.000 0.471 51 L N 0.351 121.558 121.223 -0.028 0.000 2.640 51 L HA 0.201 4.541 4.340 0.001 0.000 0.230 51 L C 0.161 177.075 176.870 0.073 0.000 1.123 51 L CA -0.287 54.547 54.840 -0.011 0.000 0.900 51 L CB 0.205 42.254 42.059 -0.016 0.000 1.146 51 L HN 0.046 nan 8.230 nan 0.000 0.484 52 M N -0.030 119.654 119.600 0.139 0.000 2.274 52 M HA 0.217 4.698 4.480 0.001 0.000 0.344 52 M C -0.290 176.110 176.300 0.166 0.000 1.161 52 M CA -0.468 54.913 55.300 0.137 0.000 1.126 52 M CB 0.659 33.340 32.600 0.135 0.000 1.522 52 M HN -0.116 nan 8.290 nan 0.000 0.461 53 D N 1.676 122.143 120.400 0.112 0.000 2.488 53 D HA 0.093 4.733 4.640 0.001 0.000 0.238 53 D C -0.351 176.000 176.300 0.086 0.000 1.138 53 D CA 0.180 54.240 54.000 0.100 0.000 0.873 53 D CB 0.695 41.533 40.800 0.063 0.000 1.183 53 D HN 0.211 nan 8.370 nan 0.000 0.458 54 V N 2.685 122.641 119.914 0.071 0.000 2.368 54 V HA 0.025 4.145 4.120 0.001 0.000 0.266 54 V C 1.516 177.603 176.094 -0.010 0.000 1.045 54 V CA -0.080 62.218 62.300 -0.004 0.000 0.899 54 V CB 1.258 33.045 31.823 -0.060 0.000 1.006 54 V HN 0.584 nan 8.190 nan 0.000 0.470 55 S N 4.036 119.724 115.700 -0.019 0.000 2.345 55 S HA 0.047 4.517 4.470 0.001 0.000 0.220 55 S C 1.004 175.587 174.600 -0.027 0.000 1.031 55 S CA 1.592 59.783 58.200 -0.015 0.000 0.996 55 S CB -0.033 63.160 63.200 -0.012 0.000 0.882 55 S HN 0.909 nan 8.310 nan 0.000 0.445 56 K N 0.286 120.655 120.400 -0.051 0.000 2.578 56 K HA 0.812 5.132 4.320 0.001 0.000 0.250 56 K C -0.583 175.954 176.600 -0.105 0.000 0.955 56 K CA -0.100 56.151 56.287 -0.060 0.000 0.825 56 K CB 0.901 33.370 32.500 -0.050 0.000 1.151 56 K HN 0.537 nan 8.250 nan 0.000 0.432 57 A N 3.729 126.486 122.820 -0.104 0.000 2.445 57 A HA 0.660 4.980 4.320 0.001 0.000 0.242 57 A C -1.492 175.947 177.584 -0.242 0.000 1.075 57 A CA -0.653 51.285 52.037 -0.166 0.000 0.777 57 A CB -0.400 18.551 19.000 -0.082 0.000 1.013 57 A HN 0.721 nan 8.150 nan 0.000 0.493 58 P HA 0.505 nan 4.420 nan 0.000 0.285 58 P C -0.817 176.213 177.300 -0.450 0.000 1.269 58 P CA -0.885 61.881 63.100 -0.556 0.000 0.844 58 P CB 0.951 31.888 31.700 -1.271 0.000 1.094 59 R N 0.822 121.002 120.500 -0.535 0.000 2.347 59 R HA 0.367 4.708 4.340 0.001 0.000 0.304 59 R C -0.935 175.148 176.300 -0.361 0.000 1.072 59 R CA -0.001 55.778 56.100 -0.534 0.000 0.980 59 R CB -0.384 29.360 30.300 -0.927 0.000 0.986 59 R HN 0.228 nan 8.270 nan 0.000 0.448 60 V N 7.224 127.047 119.914 -0.152 0.000 2.407 60 V HA 0.321 4.441 4.120 0.001 0.000 0.291 60 V C 0.346 176.427 176.094 -0.022 0.000 1.018 60 V CA -0.670 61.607 62.300 -0.039 0.000 0.842 60 V CB 1.176 32.963 31.823 -0.060 0.000 0.996 60 V HN 0.669 nan 8.190 nan 0.000 0.426 61 L N 3.223 124.458 121.223 0.021 0.000 2.891 61 L HA 0.911 5.251 4.340 0.001 0.000 0.216 61 L C 0.854 177.409 176.870 -0.525 0.000 1.209 61 L CA -0.315 54.404 54.840 -0.202 0.000 0.957 61 L CB 0.678 42.807 42.059 0.117 0.000 1.876 61 L HN 0.845 nan 8.230 nan 0.000 0.532 62 G N -0.138 108.117 108.800 -0.909 0.000 3.445 62 G HA2 -0.128 3.832 3.960 0.001 0.000 0.686 62 G HA3 -0.128 3.832 3.960 0.001 0.000 0.686 62 G C -0.952 173.412 174.900 -0.892 0.000 1.113 62 G CA -0.807 43.896 45.100 -0.662 0.000 0.974 62 G HN 0.331 nan 8.290 nan 0.000 0.492 63 F N 1.434 121.430 119.950 0.077 0.000 2.810 63 F HA 0.430 4.957 4.527 0.001 0.000 0.353 63 F C 0.309 176.153 175.800 0.075 0.000 1.227 63 F CA -1.070 57.006 58.000 0.127 0.000 1.210 63 F CB 1.270 40.412 39.000 0.238 0.000 1.039 63 F HN 0.345 nan 8.300 nan 0.000 0.509 64 D N 0.887 121.313 120.400 0.044 0.000 2.931 64 D HA 0.701 5.342 4.640 0.001 0.000 0.215 64 D C -1.134 175.050 176.300 -0.193 0.000 1.297 64 D CA -0.028 53.934 54.000 -0.062 0.000 0.892 64 D CB 2.317 43.106 40.800 -0.019 0.000 1.642 64 D HN 0.104 nan 8.370 nan 0.000 0.560 65 A N 2.176 124.758 122.820 -0.396 0.000 2.606 65 A HA 0.845 5.166 4.320 0.001 0.000 0.293 65 A C -1.592 175.771 177.584 -0.369 0.000 1.082 65 A CA -0.654 51.116 52.037 -0.446 0.000 0.685 65 A CB 1.471 20.081 19.000 -0.649 0.000 1.284 65 A HN 0.490 nan 8.150 nan 0.000 0.408 66 I N 0.204 120.676 120.570 -0.164 0.000 2.722 66 I HA 0.787 4.957 4.170 0.001 0.000 0.295 66 I C -0.020 176.086 176.117 -0.019 0.000 1.161 66 I CA 0.166 61.443 61.300 -0.039 0.000 1.032 66 I CB 2.272 40.284 38.000 0.020 0.000 1.244 66 I HN 1.317 nan 8.210 nan 0.000 0.421 67 G N 4.549 113.365 108.800 0.026 0.000 2.428 67 G HA2 0.438 4.398 3.960 0.001 0.000 0.304 67 G HA3 0.438 4.398 3.960 0.001 0.000 0.304 67 G C -2.224 172.692 174.900 0.027 0.000 1.303 67 G CA -0.406 44.703 45.100 0.016 0.000 0.825 67 G HN 0.578 nan 8.290 nan 0.000 0.484 68 V N 0.172 120.096 119.914 0.016 0.000 2.483 68 V HA 0.617 4.737 4.120 0.001 0.000 0.295 68 V C 0.047 176.165 176.094 0.040 0.000 1.035 68 V CA -0.671 61.643 62.300 0.024 0.000 0.896 68 V CB 1.542 33.376 31.823 0.018 0.000 0.986 68 V HN 0.718 nan 8.190 nan 0.000 0.447 69 V N 6.251 126.188 119.914 0.039 0.000 2.446 69 V HA 0.104 4.224 4.120 0.001 0.000 0.276 69 V C 1.169 177.303 176.094 0.066 0.000 1.030 69 V CA 0.545 62.870 62.300 0.042 0.000 1.033 69 V CB 0.841 32.691 31.823 0.043 0.000 0.993 69 V HN 1.101 nan 8.190 nan 0.000 0.477 70 E N 3.990 124.244 120.200 0.090 0.000 2.086 70 E HA 0.017 4.367 4.350 0.001 0.000 0.190 70 E C 0.789 177.430 176.600 0.068 0.000 0.975 70 E CA 0.917 57.380 56.400 0.106 0.000 0.813 70 E CB 0.402 30.210 29.700 0.181 0.000 0.768 70 E HN 0.888 nan 8.360 nan 0.000 0.457 71 S N -1.557 114.177 115.700 0.056 0.000 2.643 71 S HA 0.602 5.072 4.470 0.001 0.000 0.270 71 S C -0.949 173.673 174.600 0.036 0.000 1.166 71 S CA -0.478 57.744 58.200 0.038 0.000 0.815 71 S CB 1.491 64.702 63.200 0.019 0.000 1.139 71 S HN 0.464 nan 8.310 nan 0.000 0.472 72 V N -1.518 118.414 119.914 0.032 0.000 2.971 72 V HA 0.961 5.081 4.120 0.001 0.000 0.309 72 V C 0.354 176.458 176.094 0.016 0.000 1.130 72 V CA -0.100 62.222 62.300 0.037 0.000 0.964 72 V CB 1.124 32.988 31.823 0.067 0.000 1.029 72 V HN 1.581 nan 8.190 nan 0.000 0.427 73 G N 2.266 111.071 108.800 0.009 0.000 2.667 73 G HA2 0.222 4.182 3.960 0.001 0.000 0.250 73 G HA3 0.222 4.182 3.960 0.001 0.000 0.250 73 G C 0.594 175.475 174.900 -0.032 0.000 1.212 73 G CA 0.153 45.240 45.100 -0.021 0.000 0.874 73 G HN 1.377 nan 8.290 nan 0.000 0.561 74 N N -1.332 117.332 118.700 -0.060 0.000 2.515 74 N HA -0.033 4.708 4.740 0.001 0.000 0.191 74 N C 0.836 176.305 175.510 -0.069 0.000 1.182 74 N CA 0.574 53.592 53.050 -0.054 0.000 0.879 74 N CB 0.376 38.833 38.487 -0.050 0.000 0.984 74 N HN 0.716 nan 8.380 nan 0.000 0.453 75 E N -0.503 119.633 120.200 -0.106 0.000 2.676 75 E HA 0.165 4.515 4.350 0.001 0.000 0.222 75 E C -0.677 175.945 176.600 0.037 0.000 0.968 75 E CA -0.254 56.099 56.400 -0.078 0.000 1.090 75 E CB 1.251 30.832 29.700 -0.198 0.000 1.066 75 E HN 0.035 nan 8.360 nan 0.000 0.496 76 V N 2.405 122.350 119.914 0.051 0.000 2.599 76 V HA -0.057 4.063 4.120 0.001 0.000 0.300 76 V C 1.449 177.574 176.094 0.051 0.000 1.034 76 V CA 1.549 63.914 62.300 0.109 0.000 1.115 76 V CB 0.978 32.869 31.823 0.113 0.000 0.934 76 V HN 0.397 nan 8.190 nan 0.000 0.485 77 T N 0.690 115.251 114.554 0.012 0.000 2.975 77 T HA 0.195 4.545 4.350 0.001 0.000 0.261 77 T C 1.232 175.840 174.700 -0.153 0.000 0.984 77 T CA -0.070 62.001 62.100 -0.049 0.000 0.911 77 T CB 0.047 68.885 68.868 -0.051 0.000 1.127 77 T HN 0.371 nan 8.240 nan 0.000 0.514 78 M N 0.460 119.903 119.600 -0.261 0.000 2.492 78 M HA 0.372 4.853 4.480 0.001 0.000 0.262 78 M C -0.760 174.881 176.300 -1.098 0.000 1.090 78 M CA 0.849 55.734 55.300 -0.692 0.000 1.110 78 M CB 0.136 32.229 32.600 -0.845 0.000 1.407 78 M HN 0.204 nan 8.290 nan 0.000 0.470 79 F N -0.999 118.948 119.950 -0.005 0.000 2.619 79 F HA 0.416 4.943 4.527 0.000 0.000 0.308 79 F C -0.369 175.439 175.800 0.013 0.000 1.097 79 F CA -1.513 56.495 58.000 0.013 0.000 0.953 79 F CB 1.004 40.017 39.000 0.021 0.000 1.287 79 F HN -0.198 nan 8.300 nan 0.000 0.446 80 N N 0.685 119.505 118.700 0.201 0.000 2.404 80 N HA 0.312 5.053 4.740 0.001 0.000 0.297 80 N C -1.101 174.478 175.510 0.115 0.000 1.163 80 N CA -0.862 52.260 53.050 0.120 0.000 0.864 80 N CB 1.540 40.072 38.487 0.075 0.000 1.247 80 N HN 0.622 nan 8.380 nan 0.000 0.510 81 Q N -0.113 119.735 119.800 0.080 0.000 2.310 81 Q HA 0.191 4.531 4.340 0.001 0.000 0.315 81 Q C 0.911 176.950 176.000 0.064 0.000 1.081 81 Q CA 1.054 56.897 55.803 0.066 0.000 0.981 81 Q CB 0.146 28.914 28.738 0.050 0.000 1.184 81 Q HN 0.960 nan 8.270 nan 0.000 0.389 82 G N 2.127 110.963 108.800 0.060 0.000 2.258 82 G HA2 -0.218 3.742 3.960 0.001 0.000 0.233 82 G HA3 -0.218 3.742 3.960 0.001 0.000 0.233 82 G C -0.282 174.652 174.900 0.056 0.000 1.006 82 G CA -0.027 45.104 45.100 0.051 0.000 0.620 82 G HN 0.655 nan 8.290 nan 0.000 0.511 83 D N 0.898 121.345 120.400 0.080 0.000 2.488 83 D HA 0.350 4.991 4.640 0.001 0.000 0.238 83 D C 0.942 177.278 176.300 0.060 0.000 1.138 83 D CA 0.345 54.403 54.000 0.096 0.000 0.873 83 D CB 0.625 41.539 40.800 0.190 0.000 1.183 83 D HN 0.407 nan 8.370 nan 0.000 0.458 84 I N 2.524 123.120 120.570 0.042 0.000 2.312 84 I HA 0.153 4.323 4.170 0.001 0.000 0.291 84 I C 0.362 176.480 176.117 0.002 0.000 1.031 84 I CA -0.573 60.733 61.300 0.010 0.000 1.293 84 I CB 0.711 38.701 38.000 -0.017 0.000 1.403 84 I HN 0.059 nan 8.210 nan 0.000 0.484 85 V N 4.861 124.784 119.914 0.015 0.000 3.074 85 V HA 0.686 4.807 4.120 0.001 0.000 0.314 85 V C -0.944 175.267 176.094 0.194 0.000 1.117 85 V CA -0.778 61.556 62.300 0.057 0.000 1.014 85 V CB 1.840 33.611 31.823 -0.085 0.000 1.057 85 V HN 0.702 nan 8.190 nan 0.000 0.438 86 Y N 1.284 121.642 120.300 0.096 0.000 2.615 86 Y HA 0.965 5.515 4.550 0.001 0.000 0.341 86 Y C -1.079 174.911 175.900 0.151 0.000 1.089 86 Y CA -1.364 56.752 58.100 0.028 0.000 1.049 86 Y CB 2.261 40.698 38.460 -0.037 0.000 1.296 86 Y HN 1.068 nan 8.280 nan 0.000 0.470 87 Y N -2.043 118.280 120.300 0.039 0.000 2.810 87 Y HA 0.467 5.018 4.550 0.000 0.000 0.355 87 Y C -0.438 175.470 175.900 0.013 0.000 1.211 87 Y CA -0.544 57.548 58.100 -0.013 0.000 1.112 87 Y CB 0.945 39.429 38.460 0.040 0.000 1.383 87 Y HN 0.636 nan 8.280 nan 0.000 0.458 88 S N -0.006 115.833 115.700 0.231 0.000 2.591 88 S HA 0.570 5.040 4.470 0.001 0.000 0.235 88 S C 1.041 175.926 174.600 0.475 0.000 1.074 88 S CA 1.179 59.533 58.200 0.256 0.000 0.925 88 S CB -0.528 62.781 63.200 0.182 0.000 0.818 88 S HN 2.209 nan 8.310 nan 0.000 0.535 89 G N 0.702 109.790 108.800 0.479 0.000 2.488 89 G HA2 -0.106 3.854 3.960 0.001 0.000 0.237 89 G HA3 -0.106 3.854 3.960 0.001 0.000 0.237 89 G C -0.167 174.946 174.900 0.355 0.000 1.209 89 G CA 0.083 45.416 45.100 0.388 0.000 0.929 89 G HN 1.540 nan 8.290 nan 0.000 0.578 90 S N 0.143 115.940 115.700 0.162 0.000 2.535 90 S HA 0.702 5.172 4.470 0.001 0.000 0.272 90 S C -2.118 172.328 174.600 -0.257 0.000 1.149 90 S CA 0.185 58.274 58.200 -0.184 0.000 0.888 90 S CB 2.305 65.492 63.200 -0.022 0.000 1.110 90 S HN 0.662 nan 8.310 nan 0.000 0.463 91 P HA 0.074 nan 4.420 nan 0.000 0.237 91 P C 0.423 177.690 177.300 -0.054 0.000 1.178 91 P CA 0.608 63.523 63.100 -0.308 0.000 0.766 91 P CB -0.207 31.128 31.700 -0.609 0.000 0.876 92 D N -1.356 119.004 120.400 -0.067 0.000 2.328 92 D HA -0.015 4.625 4.640 0.001 0.000 0.226 92 D C 0.389 176.693 176.300 0.006 0.000 1.066 92 D CA 0.264 54.255 54.000 -0.016 0.000 0.861 92 D CB 0.006 40.796 40.800 -0.017 0.000 0.912 92 D HN 0.227 nan 8.370 nan 0.000 0.521 93 Q N -0.207 119.610 119.800 0.029 0.000 2.451 93 Q HA 0.337 4.678 4.340 0.001 0.000 0.281 93 Q C -0.865 175.165 176.000 0.050 0.000 1.099 93 Q CA -0.926 54.896 55.803 0.032 0.000 0.806 93 Q CB 1.726 30.483 28.738 0.032 0.000 1.419 93 Q HN 0.014 nan 8.270 nan 0.000 0.427 94 N N -0.079 118.633 118.700 0.019 0.000 2.412 94 N HA 0.100 4.840 4.740 0.001 0.000 0.254 94 N C 0.111 175.634 175.510 0.021 0.000 1.232 94 N CA 0.201 53.254 53.050 0.004 0.000 0.880 94 N CB 0.546 39.025 38.487 -0.014 0.000 1.076 94 N HN 0.594 nan 8.380 nan 0.000 0.458 95 G N -0.207 108.574 108.800 -0.032 0.000 2.509 95 G HA2 0.106 4.067 3.960 0.001 0.000 0.269 95 G HA3 0.106 4.067 3.960 0.001 0.000 0.269 95 G C 0.720 175.581 174.900 -0.066 0.000 1.416 95 G CA -0.412 44.623 45.100 -0.108 0.000 1.052 95 G HN 0.574 nan 8.290 nan 0.000 0.542 96 S N -1.143 114.484 115.700 -0.122 0.000 2.575 96 S HA 0.039 4.509 4.470 0.001 0.000 0.215 96 S C 0.680 175.239 174.600 -0.068 0.000 0.966 96 S CA -0.244 57.925 58.200 -0.052 0.000 0.911 96 S CB -0.032 63.123 63.200 -0.075 0.000 0.780 96 S HN 0.304 nan 8.310 nan 0.000 0.514 97 N N 3.210 121.856 118.700 -0.090 0.000 3.210 97 N HA 0.579 5.319 4.740 0.001 0.000 0.314 97 N C -0.269 175.234 175.510 -0.010 0.000 1.291 97 N CA 0.276 53.290 53.050 -0.059 0.000 1.202 97 N CB 0.184 38.632 38.487 -0.066 0.000 1.475 97 N HN 0.646 nan 8.380 nan 0.000 0.554 98 A N -0.729 122.089 122.820 -0.003 0.000 2.601 98 A HA 0.364 4.684 4.320 0.001 0.000 0.291 98 A C 0.452 178.041 177.584 0.008 0.000 1.075 98 A CA -0.617 51.439 52.037 0.031 0.000 0.671 98 A CB 0.831 19.866 19.000 0.059 0.000 1.277 98 A HN 0.207 nan 8.150 nan 0.000 0.417 99 E N -0.795 119.419 120.200 0.024 0.000 2.208 99 E HA -0.003 4.348 4.350 0.001 0.000 0.193 99 E C -0.743 175.661 176.600 -0.326 0.000 0.988 99 E CA 1.384 57.717 56.400 -0.113 0.000 0.828 99 E CB 0.016 29.686 29.700 -0.050 0.000 0.763 99 E HN 0.544 nan 8.360 nan 0.000 0.478 100 Y N -0.891 119.427 120.300 0.031 0.000 2.581 100 Y HA 0.394 4.944 4.550 0.000 0.000 0.345 100 Y C -0.410 175.514 175.900 0.039 0.000 1.036 100 Y CA -0.974 57.147 58.100 0.035 0.000 1.042 100 Y CB 2.070 40.544 38.460 0.023 0.000 1.289 100 Y HN -0.273 nan 8.280 nan 0.000 0.471 101 Q N 1.571 121.497 119.800 0.210 0.000 2.426 101 Q HA 0.554 4.894 4.340 0.001 0.000 0.278 101 Q C -2.222 173.822 176.000 0.074 0.000 1.007 101 Q CA -0.701 55.183 55.803 0.134 0.000 0.850 101 Q CB 2.139 30.974 28.738 0.162 0.000 1.427 101 Q HN 0.755 nan 8.270 nan 0.000 0.391 102 L N 3.394 124.633 121.223 0.028 0.000 2.334 102 L HA 0.650 4.991 4.340 0.001 0.000 0.277 102 L C -0.404 176.414 176.870 -0.086 0.000 1.075 102 L CA -0.684 54.140 54.840 -0.026 0.000 0.804 102 L CB 1.320 43.371 42.059 -0.013 0.000 1.174 102 L HN 0.612 nan 8.230 nan 0.000 0.438 103 I N 2.352 122.825 120.570 -0.162 0.000 2.752 103 I HA 0.284 4.455 4.170 0.001 0.000 0.295 103 I C -0.505 175.526 176.117 -0.142 0.000 1.219 103 I CA -0.281 60.885 61.300 -0.224 0.000 1.030 103 I CB 2.004 39.653 38.000 -0.586 0.000 1.259 103 I HN 0.550 nan 8.210 nan 0.000 0.423 104 N N 5.087 123.742 118.700 -0.075 0.000 2.492 104 N HA 0.012 4.752 4.740 0.001 0.000 0.262 104 N C 0.897 176.401 175.510 -0.010 0.000 1.202 104 N CA 0.616 53.655 53.050 -0.019 0.000 0.926 104 N CB 1.054 39.537 38.487 -0.006 0.000 1.078 104 N HN 0.819 nan 8.380 nan 0.000 0.454 105 E N 3.379 123.614 120.200 0.058 0.000 2.267 105 E HA -0.204 4.147 4.350 0.001 0.000 0.197 105 E C 0.902 177.593 176.600 0.151 0.000 0.998 105 E CA 1.075 57.581 56.400 0.176 0.000 0.830 105 E CB -0.061 29.800 29.700 0.267 0.000 0.751 105 E HN 0.565 nan 8.360 nan 0.000 0.491 106 R N 0.327 120.844 120.500 0.029 0.000 2.307 106 R HA 0.133 4.473 4.340 0.001 0.000 0.199 106 R C 1.424 177.774 176.300 0.084 0.000 1.000 106 R CA 0.419 56.517 56.100 -0.003 0.000 1.023 106 R CB 0.046 30.301 30.300 -0.074 0.000 0.908 106 R HN 0.290 nan 8.270 nan 0.000 0.473 107 L N 0.235 121.516 121.223 0.097 0.000 2.667 107 L HA 0.238 4.578 4.340 0.001 0.000 0.232 107 L C -0.285 176.703 176.870 0.197 0.000 1.138 107 L CA -0.129 54.799 54.840 0.148 0.000 0.921 107 L CB 0.768 42.894 42.059 0.111 0.000 1.180 107 L HN -0.153 nan 8.230 nan 0.000 0.487 108 V N -0.332 119.719 119.914 0.228 0.000 2.914 108 V HA 0.848 4.969 4.120 0.001 0.000 0.314 108 V C -0.262 176.140 176.094 0.513 0.000 1.084 108 V CA -0.663 61.767 62.300 0.217 0.000 0.963 108 V CB 2.050 33.761 31.823 -0.187 0.000 1.025 108 V HN 0.117 nan 8.190 nan 0.000 0.432 109 A N 2.330 125.431 122.820 0.468 0.000 2.556 109 A HA 0.740 5.060 4.320 0.001 0.000 0.294 109 A C -0.750 177.124 177.584 0.483 0.000 1.091 109 A CA -0.906 51.499 52.037 0.614 0.000 0.704 109 A CB 1.474 20.721 19.000 0.410 0.000 1.300 109 A HN 0.735 nan 8.150 nan 0.000 0.406 110 K N 0.871 121.552 120.400 0.469 0.000 2.382 110 K HA 0.413 4.733 4.320 0.001 0.000 0.275 110 K C 0.516 177.107 176.600 -0.015 0.000 1.009 110 K CA 0.286 56.708 56.287 0.225 0.000 0.970 110 K CB 0.925 33.553 32.500 0.213 0.000 0.934 110 K HN 0.805 nan 8.250 nan 0.000 0.479 111 A N 4.657 127.301 122.820 -0.294 0.000 2.346 111 A HA 0.280 4.601 4.320 0.001 0.000 0.252 111 A C -2.071 175.298 177.584 -0.358 0.000 1.089 111 A CA -1.163 50.410 52.037 -0.774 0.000 0.797 111 A CB -0.319 18.237 19.000 -0.740 0.000 1.047 111 A HN 0.485 nan 8.150 nan 0.000 0.494 112 P HA 0.201 nan 4.420 nan 0.000 0.275 112 P C -0.370 176.874 177.300 -0.093 0.000 1.228 112 P CA -0.049 62.979 63.100 -0.120 0.000 0.786 112 P CB 0.807 32.476 31.700 -0.051 0.000 0.927 113 K N 1.324 121.694 120.400 -0.049 0.000 2.361 113 K HA 0.015 4.336 4.320 0.001 0.000 0.194 113 K C 1.237 177.824 176.600 -0.021 0.000 1.032 113 K CA 0.362 56.628 56.287 -0.035 0.000 1.048 113 K CB 0.062 32.550 32.500 -0.021 0.000 0.842 113 K HN 0.489 nan 8.250 nan 0.000 0.526 114 N N 1.439 120.131 118.700 -0.014 0.000 2.322 114 N HA 0.010 4.750 4.740 0.001 0.000 0.194 114 N C 0.430 175.942 175.510 0.004 0.000 1.126 114 N CA -0.033 53.015 53.050 -0.003 0.000 0.845 114 N CB -0.063 38.424 38.487 0.000 0.000 0.976 114 N HN 0.249 nan 8.380 nan 0.000 0.475 115 I N -3.239 117.332 120.570 0.001 0.000 3.042 115 I HA 0.553 4.723 4.170 0.001 0.000 0.310 115 I C -0.082 176.036 176.117 0.002 0.000 1.117 115 I CA -1.321 59.986 61.300 0.012 0.000 1.003 115 I CB 2.047 40.066 38.000 0.032 0.000 1.228 115 I HN -0.072 nan 8.210 nan 0.000 0.443 116 S N 2.469 118.175 115.700 0.011 0.000 2.589 116 S HA 0.437 4.907 4.470 0.001 0.000 0.265 116 S C 1.183 175.785 174.600 0.003 0.000 1.342 116 S CA -0.028 58.175 58.200 0.005 0.000 1.005 116 S CB 1.461 64.668 63.200 0.012 0.000 0.909 116 S HN 1.027 nan 8.310 nan 0.000 0.555 117 A N 1.254 124.071 122.820 -0.005 0.000 1.902 117 A HA -0.125 4.195 4.320 0.001 0.000 0.217 117 A C 2.192 179.784 177.584 0.013 0.000 1.181 117 A CA 1.558 53.591 52.037 -0.006 0.000 0.623 117 A CB -1.167 17.825 19.000 -0.014 0.000 0.818 117 A HN 1.044 nan 8.150 nan 0.000 0.443 118 E N -1.174 119.033 120.200 0.013 0.000 2.204 118 E HA -0.207 4.143 4.350 0.001 0.000 0.194 118 E C 1.717 178.338 176.600 0.035 0.000 0.989 118 E CA 1.058 57.469 56.400 0.017 0.000 0.824 118 E CB -0.217 29.490 29.700 0.011 0.000 0.756 118 E HN 0.530 nan 8.360 nan 0.000 0.477 119 Q N 0.577 120.403 119.800 0.044 0.000 2.123 119 Q HA 0.082 4.422 4.340 0.001 0.000 0.196 119 Q C 2.271 178.327 176.000 0.093 0.000 0.958 119 Q CA 1.449 57.292 55.803 0.067 0.000 0.841 119 Q CB -0.196 28.581 28.738 0.066 0.000 0.915 119 Q HN 0.442 nan 8.270 nan 0.000 0.455 120 A N 0.385 123.257 122.820 0.088 0.000 1.933 120 A HA -0.095 4.225 4.320 0.001 0.000 0.218 120 A C 2.181 179.914 177.584 0.249 0.000 1.175 120 A CA 1.301 53.430 52.037 0.154 0.000 0.628 120 A CB -0.633 18.386 19.000 0.032 0.000 0.814 120 A HN 0.213 nan 8.150 nan 0.000 0.444 121 V N 1.241 121.247 119.914 0.153 0.000 3.305 121 V HA -0.118 4.002 4.120 0.001 0.000 0.269 121 V C 2.504 178.634 176.094 0.061 0.000 1.157 121 V CA 1.982 64.350 62.300 0.112 0.000 1.157 121 V CB -0.634 31.211 31.823 0.037 0.000 0.772 121 V HN 0.803 nan 8.190 nan 0.000 0.498 122 S N -0.759 114.987 115.700 0.077 0.000 2.507 122 S HA -0.027 4.443 4.470 0.001 0.000 0.235 122 S C 1.604 176.231 174.600 0.046 0.000 0.988 122 S CA 1.274 59.510 58.200 0.060 0.000 0.944 122 S CB -0.256 62.994 63.200 0.084 0.000 0.762 122 S HN 0.596 nan 8.310 nan 0.000 0.526 123 L N -0.023 121.227 121.223 0.046 0.000 2.470 123 L HA 0.256 4.596 4.340 0.001 0.000 0.219 123 L C -1.045 175.745 176.870 -0.134 0.000 1.071 123 L CA -0.307 54.532 54.840 -0.000 0.000 0.850 123 L CB -0.833 41.281 42.059 0.091 0.000 1.040 123 L HN 0.177 nan 8.230 nan 0.000 0.475 124 P HA -0.176 nan 4.420 nan 0.000 0.213 124 P C 1.952 179.139 177.300 -0.188 0.000 1.170 124 P CA 1.252 64.156 63.100 -0.326 0.000 0.889 124 P CB 0.197 31.685 31.700 -0.354 0.000 0.782 125 L N -0.501 120.654 121.223 -0.112 0.000 2.017 125 L HA -0.160 4.180 4.340 0.001 0.000 0.208 125 L C 2.251 179.044 176.870 -0.129 0.000 1.073 125 L CA 2.616 57.393 54.840 -0.105 0.000 0.745 125 L CB -1.282 40.771 42.059 -0.011 0.000 0.894 125 L HN 0.087 nan 8.230 nan 0.000 0.432 126 T N -3.386 111.122 114.554 -0.077 0.000 2.777 126 T HA -0.069 4.282 4.350 0.001 0.000 0.266 126 T C 1.880 176.537 174.700 -0.072 0.000 1.040 126 T CA 0.849 62.913 62.100 -0.060 0.000 1.141 126 T CB -1.306 67.555 68.868 -0.013 0.000 0.868 126 T HN 0.450 nan 8.240 nan 0.000 0.444 127 G N 1.382 110.142 108.800 -0.067 0.000 2.402 127 G HA2 -0.012 3.948 3.960 0.001 0.000 0.216 127 G HA3 -0.012 3.948 3.960 0.001 0.000 0.216 127 G C 1.568 176.461 174.900 -0.012 0.000 1.162 127 G CA 0.636 45.727 45.100 -0.015 0.000 0.777 127 G HN 0.546 nan 8.290 nan 0.000 0.539 128 I N 0.977 121.467 120.570 -0.133 0.000 2.226 128 I HA -0.182 3.988 4.170 0.001 0.000 0.245 128 I C 2.990 178.988 176.117 -0.198 0.000 1.100 128 I CA 1.495 62.685 61.300 -0.183 0.000 1.374 128 I CB -0.442 37.325 38.000 -0.387 0.000 1.057 128 I HN 0.101 nan 8.210 nan 0.000 0.413 129 T N 0.727 115.141 114.554 -0.233 0.000 2.720 129 T HA -0.196 4.154 4.350 0.001 0.000 0.268 129 T C 2.004 176.546 174.700 -0.263 0.000 1.037 129 T CA 1.509 63.459 62.100 -0.250 0.000 1.144 129 T CB -0.319 68.415 68.868 -0.224 0.000 0.864 129 T HN 0.498 nan 8.240 nan 0.000 0.444 130 A N 0.212 122.912 122.820 -0.200 0.000 1.898 130 A HA -0.016 4.305 4.320 0.001 0.000 0.216 130 A C 2.043 179.437 177.584 -0.317 0.000 1.181 130 A CA 1.130 53.014 52.037 -0.255 0.000 0.620 130 A CB -0.965 17.943 19.000 -0.153 0.000 0.819 130 A HN 0.510 nan 8.150 nan 0.000 0.442 131 Y N 0.452 120.531 120.300 -0.369 0.000 2.181 131 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 131 Y C 2.535 178.125 175.900 -0.517 0.000 1.146 131 Y CA 1.870 59.667 58.100 -0.505 0.000 1.164 131 Y CB -0.245 37.588 38.460 -1.046 0.000 0.982 131 Y HN 0.429 nan 8.280 nan 0.000 0.515 132 E N -0.931 119.110 120.200 -0.265 0.000 2.077 132 E HA -0.173 4.178 4.350 0.001 0.000 0.193 132 E C 2.074 178.477 176.600 -0.329 0.000 0.989 132 E CA 1.774 58.085 56.400 -0.149 0.000 0.800 132 E CB -0.247 29.403 29.700 -0.083 0.000 0.746 132 E HN 0.418 nan 8.360 nan 0.000 0.452 133 T N 1.542 115.795 114.554 -0.501 0.000 2.746 133 T HA -0.122 4.228 4.350 0.001 0.000 0.267 133 T C 1.988 176.169 174.700 -0.865 0.000 1.039 133 T CA 0.901 62.508 62.100 -0.821 0.000 1.142 133 T CB -0.111 68.138 68.868 -1.031 0.000 0.866 133 T HN 0.066 nan 8.240 nan 0.000 0.444 134 L N -1.010 119.822 121.223 -0.653 0.000 2.102 134 L HA 0.134 4.474 4.340 0.001 0.000 0.202 134 L C 2.196 178.633 176.870 -0.721 0.000 1.076 134 L CA 1.149 55.577 54.840 -0.686 0.000 0.761 134 L CB -0.367 41.152 42.059 -0.900 0.000 0.921 134 L HN 0.192 nan 8.230 nan 0.000 0.444 135 F N -0.292 119.439 119.950 -0.366 0.000 2.220 135 F HA -0.073 4.454 4.527 0.000 0.000 0.290 135 F C 2.357 178.075 175.800 -0.137 0.000 1.080 135 F CA 0.797 58.657 58.000 -0.233 0.000 1.318 135 F CB -0.318 38.565 39.000 -0.196 0.000 1.063 135 F HN 0.023 nan 8.300 nan 0.000 0.498 136 D N -0.019 120.394 120.400 0.021 0.000 2.110 136 D HA -0.072 4.568 4.640 0.001 0.000 0.202 136 D C 2.455 178.699 176.300 -0.093 0.000 0.975 136 D CA 1.298 55.303 54.000 0.008 0.000 0.839 136 D CB -0.355 40.470 40.800 0.042 0.000 0.996 136 D HN 0.077 nan 8.370 nan 0.000 0.464 137 V N 0.885 120.630 119.914 -0.282 0.000 2.256 137 V HA -0.157 3.963 4.120 0.001 0.000 0.240 137 V C 2.173 178.037 176.094 -0.383 0.000 1.036 137 V CA 1.196 63.255 62.300 -0.403 0.000 1.008 137 V CB -0.490 30.873 31.823 -0.766 0.000 0.648 137 V HN 0.010 nan 8.190 nan 0.000 0.453 138 F N 1.043 120.691 119.950 -0.503 0.000 2.325 138 F HA 0.292 4.819 4.527 0.000 0.000 0.299 138 F C 2.013 177.598 175.800 -0.360 0.000 1.090 138 F CA 0.633 58.270 58.000 -0.604 0.000 1.392 138 F CB -1.162 37.181 39.000 -1.094 0.000 1.053 138 F HN 0.342 nan 8.300 nan 0.000 0.521 139 G N 1.489 110.224 108.800 -0.107 0.000 2.198 139 G HA2 -0.302 3.658 3.960 0.001 0.000 0.257 139 G HA3 -0.302 3.658 3.960 0.001 0.000 0.257 139 G C 0.438 175.311 174.900 -0.044 0.000 1.042 139 G CA 0.230 45.322 45.100 -0.013 0.000 0.791 139 G HN 0.577 nan 8.290 nan 0.000 0.502 140 I N -1.375 119.056 120.570 -0.231 0.000 2.993 140 I HA 0.599 4.769 4.170 0.001 0.000 0.286 140 I C 0.789 176.907 176.117 0.001 0.000 1.215 140 I CA 0.083 61.268 61.300 -0.191 0.000 1.393 140 I CB 0.924 38.675 38.000 -0.414 0.000 1.371 140 I HN 0.195 nan 8.210 nan 0.000 0.602 141 S N 2.721 118.479 115.700 0.096 0.000 2.580 141 S HA 0.433 4.903 4.470 0.001 0.000 0.274 141 S C 1.335 176.142 174.600 0.346 0.000 1.329 141 S CA 0.026 58.345 58.200 0.199 0.000 1.036 141 S CB 1.327 64.623 63.200 0.160 0.000 0.919 141 S HN 0.838 nan 8.310 nan 0.000 0.515 142 R N 3.044 123.743 120.500 0.332 0.000 2.285 142 R HA 0.079 4.419 4.340 0.001 0.000 0.213 142 R C 0.357 176.898 176.300 0.400 0.000 1.068 142 R CA 1.100 57.429 56.100 0.382 0.000 1.004 142 R CB -1.124 29.289 30.300 0.188 0.000 0.873 142 R HN 0.749 nan 8.270 nan 0.000 0.467 143 N N 0.674 119.536 118.700 0.269 0.000 2.439 143 N HA 0.194 4.935 4.740 0.001 0.000 0.249 143 N C 0.205 175.820 175.510 0.176 0.000 1.003 143 N CA -0.365 52.794 53.050 0.182 0.000 0.942 143 N CB 1.436 39.996 38.487 0.123 0.000 1.115 143 N HN 0.301 nan 8.380 nan 0.000 0.505 144 R N 1.606 122.190 120.500 0.139 0.000 2.119 144 R HA -0.201 4.139 4.340 0.001 0.000 0.246 144 R C 1.785 178.135 176.300 0.083 0.000 1.146 144 R CA 1.559 57.722 56.100 0.105 0.000 0.962 144 R CB -0.101 30.218 30.300 0.032 0.000 0.863 144 R HN 0.648 nan 8.270 nan 0.000 0.442 145 N N 0.994 119.733 118.700 0.065 0.000 2.205 145 N HA -0.230 4.510 4.740 0.001 0.000 0.186 145 N C 1.029 176.574 175.510 0.057 0.000 1.015 145 N CA 1.554 54.634 53.050 0.050 0.000 0.862 145 N CB -0.272 38.239 38.487 0.040 0.000 0.986 145 N HN 0.406 nan 8.380 nan 0.000 0.429 146 E N -0.199 120.047 120.200 0.076 0.000 2.347 146 E HA 0.020 4.370 4.350 0.001 0.000 0.196 146 E C 0.744 177.394 176.600 0.082 0.000 1.008 146 E CA 0.371 56.817 56.400 0.077 0.000 0.852 146 E CB 0.047 29.801 29.700 0.090 0.000 0.783 146 E HN 0.480 nan 8.360 nan 0.000 0.505 147 N N 0.626 119.381 118.700 0.091 0.000 2.282 147 N HA 0.011 4.751 4.740 0.001 0.000 0.185 147 N C -0.232 175.315 175.510 0.061 0.000 1.099 147 N CA 0.223 53.327 53.050 0.091 0.000 0.878 147 N CB 0.453 39.005 38.487 0.109 0.000 0.993 147 N HN 0.164 nan 8.380 nan 0.000 0.481 148 E N -0.012 120.216 120.200 0.047 0.000 2.376 148 E HA 0.292 4.642 4.350 0.001 0.000 0.266 148 E C 0.829 177.436 176.600 0.011 0.000 1.009 148 E CA 0.518 56.933 56.400 0.025 0.000 0.902 148 E CB 0.391 30.103 29.700 0.020 0.000 0.972 148 E HN 0.336 nan 8.360 nan 0.000 0.439 149 G N 3.036 111.833 108.800 -0.004 0.000 2.213 149 G HA2 -0.268 3.692 3.960 0.001 0.000 0.236 149 G HA3 -0.268 3.692 3.960 0.001 0.000 0.236 149 G C 0.095 174.973 174.900 -0.038 0.000 0.991 149 G CA -0.146 44.942 45.100 -0.021 0.000 0.629 149 G HN 0.419 nan 8.290 nan 0.000 0.517 150 K N 0.595 120.980 120.400 -0.025 0.000 2.098 150 K HA 0.669 4.989 4.320 0.001 0.000 0.258 150 K C -0.602 175.967 176.600 -0.052 0.000 0.973 150 K CA -0.229 56.024 56.287 -0.057 0.000 0.898 150 K CB 1.542 34.035 32.500 -0.012 0.000 1.057 150 K HN 0.079 nan 8.250 nan 0.000 0.447 151 T N 1.796 116.287 114.554 -0.106 0.000 2.886 151 T HA 0.347 4.698 4.350 0.001 0.000 0.292 151 T C -1.410 173.251 174.700 -0.065 0.000 1.012 151 T CA -0.713 61.342 62.100 -0.076 0.000 0.982 151 T CB 1.177 69.984 68.868 -0.101 0.000 1.018 151 T HN 0.297 nan 8.240 nan 0.000 0.451 152 L N 3.836 125.060 121.223 0.002 0.000 2.317 152 L HA 0.833 5.173 4.340 0.001 0.000 0.281 152 L C -1.343 175.527 176.870 -0.001 0.000 1.024 152 L CA -0.857 54.002 54.840 0.030 0.000 0.810 152 L CB 1.253 43.363 42.059 0.084 0.000 1.240 152 L HN 0.584 nan 8.230 nan 0.000 0.427 153 L N 6.091 127.312 121.223 -0.003 0.000 2.322 153 L HA 0.646 4.987 4.340 0.001 0.000 0.281 153 L C -1.148 175.650 176.870 -0.120 0.000 1.014 153 L CA -0.068 54.764 54.840 -0.013 0.000 0.815 153 L CB 1.324 43.424 42.059 0.068 0.000 1.247 153 L HN 0.587 nan 8.230 nan 0.000 0.421 154 I N 6.385 126.832 120.570 -0.205 0.000 2.382 154 I HA 0.372 4.543 4.170 0.001 0.000 0.286 154 I C -0.425 175.490 176.117 -0.335 0.000 1.002 154 I CA -0.408 60.617 61.300 -0.459 0.000 1.135 154 I CB 1.399 39.108 38.000 -0.486 0.000 1.288 154 I HN 0.514 nan 8.210 nan 0.000 0.448 155 I N 6.691 127.036 120.570 -0.375 0.000 2.395 155 I HA 0.189 4.359 4.170 0.001 0.000 0.289 155 I C -0.017 175.879 176.117 -0.368 0.000 1.023 155 I CA -0.309 60.775 61.300 -0.360 0.000 1.350 155 I CB 0.476 38.209 38.000 -0.446 0.000 1.409 155 I HN 0.666 nan 8.210 nan 0.000 0.507 156 N N 4.795 123.274 118.700 -0.368 0.000 2.621 156 N HA -0.128 4.613 4.740 0.001 0.000 0.269 156 N C 0.693 176.122 175.510 -0.136 0.000 1.154 156 N CA 0.761 53.650 53.050 -0.268 0.000 0.696 156 N CB -0.591 37.756 38.487 -0.234 0.000 0.878 156 N HN 1.038 nan 8.380 nan 0.000 0.550 157 G N -0.389 108.371 108.800 -0.067 0.000 2.623 157 G HA2 0.151 4.111 3.960 0.001 0.000 0.214 157 G HA3 0.151 4.111 3.960 0.001 0.000 0.214 157 G C 1.244 176.177 174.900 0.056 0.000 1.138 157 G CA 0.843 45.919 45.100 -0.039 0.000 0.794 157 G HN 0.615 nan 8.290 nan 0.000 0.535 158 A N 0.301 123.182 122.820 0.102 0.000 2.275 158 A HA 0.568 4.889 4.320 0.001 0.000 0.212 158 A C 1.585 179.245 177.584 0.126 0.000 1.201 158 A CA 0.629 52.807 52.037 0.235 0.000 0.843 158 A CB -0.163 18.968 19.000 0.218 0.000 0.873 158 A HN 0.448 nan 8.150 nan 0.000 0.492 159 G N -1.435 107.389 108.800 0.041 0.000 2.611 159 G HA2 0.372 4.332 3.960 0.001 0.000 0.273 159 G HA3 0.372 4.332 3.960 0.001 0.000 0.273 159 G C 1.133 176.070 174.900 0.062 0.000 1.305 159 G CA 0.041 45.142 45.100 0.002 0.000 1.010 159 G HN 0.387 nan 8.290 nan 0.000 0.509 160 G N -1.422 107.399 108.800 0.035 0.000 2.421 160 G HA2 -0.151 3.809 3.960 0.001 0.000 0.216 160 G HA3 -0.151 3.809 3.960 0.001 0.000 0.216 160 G C 1.640 176.583 174.900 0.072 0.000 1.171 160 G CA 1.396 46.530 45.100 0.056 0.000 0.775 160 G HN 0.448 nan 8.290 nan 0.000 0.543 161 V N 1.408 121.365 119.914 0.071 0.000 2.379 161 V HA 0.012 4.133 4.120 0.001 0.000 0.245 161 V C 3.130 179.303 176.094 0.132 0.000 1.044 161 V CA 1.762 64.112 62.300 0.084 0.000 1.036 161 V CB -0.885 30.996 31.823 0.096 0.000 0.664 161 V HN 0.435 nan 8.190 nan 0.000 0.453 162 G N -0.339 108.538 108.800 0.127 0.000 2.440 162 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 162 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 162 G C 1.847 176.792 174.900 0.074 0.000 1.154 162 G CA 1.281 46.431 45.100 0.083 0.000 0.767 162 G HN 0.501 nan 8.290 nan 0.000 0.552 163 S N 0.288 116.058 115.700 0.117 0.000 2.353 163 S HA -0.130 4.340 4.470 0.001 0.000 0.222 163 S C 2.205 176.808 174.600 0.006 0.000 1.035 163 S CA 1.210 59.481 58.200 0.118 0.000 1.025 163 S CB -0.238 63.159 63.200 0.328 0.000 0.902 163 S HN 0.286 nan 8.310 nan 0.000 0.440 164 I N 1.654 122.226 120.570 0.005 0.000 2.439 164 I HA 0.040 4.210 4.170 0.001 0.000 0.251 164 I C 2.183 178.218 176.117 -0.137 0.000 1.139 164 I CA 0.733 61.977 61.300 -0.093 0.000 1.438 164 I CB -0.689 37.264 38.000 -0.079 0.000 1.085 164 I HN 0.196 nan 8.210 nan 0.000 0.427 165 A N -0.796 121.997 122.820 -0.046 0.000 1.972 165 A HA -0.189 4.131 4.320 0.001 0.000 0.219 165 A C 2.309 179.869 177.584 -0.041 0.000 1.169 165 A CA 2.272 54.287 52.037 -0.038 0.000 0.635 165 A CB -1.291 17.802 19.000 0.155 0.000 0.810 165 A HN 0.445 nan 8.150 nan 0.000 0.446 166 T N 0.144 114.678 114.554 -0.033 0.000 2.746 166 T HA -0.179 4.171 4.350 0.001 0.000 0.267 166 T C 2.060 176.723 174.700 -0.060 0.000 1.039 166 T CA 1.728 63.802 62.100 -0.044 0.000 1.142 166 T CB -0.254 68.575 68.868 -0.064 0.000 0.866 166 T HN 0.638 nan 8.240 nan 0.000 0.444 167 Q N 0.175 119.910 119.800 -0.108 0.000 2.084 167 Q HA -0.018 4.322 4.340 0.001 0.000 0.202 167 Q C 2.406 178.387 176.000 -0.031 0.000 0.978 167 Q CA 1.213 56.960 55.803 -0.094 0.000 0.844 167 Q CB -0.383 28.225 28.738 -0.217 0.000 0.898 167 Q HN 0.527 nan 8.270 nan 0.000 0.426 168 I N 0.824 121.284 120.570 -0.183 0.000 2.142 168 I HA -0.268 3.902 4.170 0.001 0.000 0.240 168 I C 2.516 178.709 176.117 0.126 0.000 1.078 168 I CA 1.062 62.348 61.300 -0.023 0.000 1.343 168 I CB -0.504 37.306 38.000 -0.318 0.000 1.046 168 I HN 0.129 nan 8.210 nan 0.000 0.405 169 A N 0.679 123.493 122.820 -0.011 0.000 1.908 169 A HA -0.209 4.111 4.320 0.001 0.000 0.218 169 A C 2.317 179.944 177.584 0.073 0.000 1.181 169 A CA 1.584 53.624 52.037 0.006 0.000 0.627 169 A CB -0.377 18.615 19.000 -0.013 0.000 0.818 169 A HN 0.216 nan 8.150 nan 0.000 0.445 170 K N -0.181 120.256 120.400 0.061 0.000 2.026 170 K HA -0.039 4.282 4.320 0.001 0.000 0.208 170 K C 2.295 178.937 176.600 0.070 0.000 1.048 170 K CA 1.357 57.675 56.287 0.052 0.000 0.929 170 K CB -0.944 31.574 32.500 0.030 0.000 0.713 170 K HN 0.448 nan 8.250 nan 0.000 0.439 171 A N 0.218 123.112 122.820 0.125 0.000 1.940 171 A HA -0.176 4.145 4.320 0.001 0.000 0.219 171 A C 1.537 179.048 177.584 -0.122 0.000 1.176 171 A CA 1.353 53.410 52.037 0.033 0.000 0.631 171 A CB -0.668 18.419 19.000 0.145 0.000 0.814 171 A HN 0.338 nan 8.150 nan 0.000 0.446 172 Y N -0.899 119.451 120.300 0.084 0.000 2.495 172 Y HA 0.369 4.919 4.550 0.001 0.000 0.293 172 Y C 1.705 177.630 175.900 0.042 0.000 1.186 172 Y CA 0.393 58.542 58.100 0.080 0.000 1.266 172 Y CB 0.125 38.648 38.460 0.105 0.000 1.101 172 Y HN 0.456 nan 8.280 nan 0.000 0.517 173 G N -0.346 108.511 108.800 0.095 0.000 2.176 173 G HA2 -0.253 3.708 3.960 0.001 0.000 0.232 173 G HA3 -0.253 3.708 3.960 0.001 0.000 0.232 173 G C -0.216 174.715 174.900 0.052 0.000 0.986 173 G CA -0.317 44.820 45.100 0.061 0.000 0.643 173 G HN 0.132 nan 8.290 nan 0.000 0.522 174 L N 0.401 121.658 121.223 0.057 0.000 2.421 174 L HA 0.645 4.986 4.340 0.001 0.000 0.263 174 L C 1.138 178.015 176.870 0.012 0.000 1.122 174 L CA -0.785 54.078 54.840 0.037 0.000 0.804 174 L CB 0.839 42.927 42.059 0.047 0.000 1.150 174 L HN 0.293 nan 8.230 nan 0.000 0.457 175 R N 0.719 121.215 120.500 -0.006 0.000 2.390 175 R HA 0.538 4.879 4.340 0.001 0.000 0.291 175 R C -1.473 174.812 176.300 -0.026 0.000 1.070 175 R CA -0.354 55.730 56.100 -0.027 0.000 1.014 175 R CB 0.701 30.971 30.300 -0.050 0.000 1.007 175 R HN 0.451 nan 8.270 nan 0.000 0.466 176 V N 6.963 126.858 119.914 -0.032 0.000 2.444 176 V HA 0.380 4.501 4.120 0.001 0.000 0.294 176 V C -0.054 176.012 176.094 -0.048 0.000 1.022 176 V CA -0.664 61.617 62.300 -0.031 0.000 0.850 176 V CB 1.621 33.430 31.823 -0.024 0.000 0.992 176 V HN 0.698 nan 8.190 nan 0.000 0.426 177 I N 4.861 125.401 120.570 -0.049 0.000 2.354 177 I HA 0.577 4.747 4.170 0.001 0.000 0.292 177 I C 0.439 176.532 176.117 -0.039 0.000 0.989 177 I CA -0.165 61.105 61.300 -0.050 0.000 1.188 177 I CB 2.151 40.114 38.000 -0.061 0.000 1.342 177 I HN 0.747 nan 8.210 nan 0.000 0.457 178 T N 0.938 115.471 114.554 -0.034 0.000 2.926 178 T HA 0.691 5.041 4.350 0.001 0.000 0.289 178 T C -0.191 174.508 174.700 -0.001 0.000 1.054 178 T CA -0.739 61.336 62.100 -0.041 0.000 1.015 178 T CB 2.004 70.847 68.868 -0.042 0.000 1.167 178 T HN 0.610 nan 8.240 nan 0.000 0.526 179 T N -1.776 112.785 114.554 0.012 0.000 2.856 179 T HA 0.813 5.164 4.350 0.001 0.000 0.283 179 T C -0.579 174.237 174.700 0.192 0.000 1.008 179 T CA -0.703 61.467 62.100 0.117 0.000 0.997 179 T CB 1.259 70.249 68.868 0.204 0.000 0.992 179 T HN 1.446 nan 8.240 nan 0.000 0.454 180 A N 1.384 124.286 122.820 0.137 0.000 2.589 180 A HA 0.737 5.057 4.320 0.001 0.000 0.296 180 A C 0.329 177.858 177.584 -0.091 0.000 1.062 180 A CA -0.301 51.804 52.037 0.114 0.000 0.686 180 A CB 1.206 20.254 19.000 0.080 0.000 1.282 180 A HN 1.603 nan 8.150 nan 0.000 0.404 181 S N 0.033 115.661 115.700 -0.120 0.000 2.847 181 S HA 0.347 4.818 4.470 0.001 0.000 0.254 181 S C 0.296 174.850 174.600 -0.077 0.000 1.039 181 S CA 0.131 58.204 58.200 -0.211 0.000 1.113 181 S CB -0.179 62.767 63.200 -0.424 0.000 1.092 181 S HN 1.226 nan 8.310 nan 0.000 0.620 182 R N 0.295 120.780 120.500 -0.026 0.000 2.774 182 R HA 0.495 4.836 4.340 0.001 0.000 0.272 182 R C 0.486 176.788 176.300 0.004 0.000 1.000 182 R CA -0.728 55.366 56.100 -0.010 0.000 0.906 182 R CB 0.310 30.608 30.300 -0.004 0.000 1.227 182 R HN -0.036 nan 8.270 nan 0.000 0.468 183 N N 0.795 119.498 118.700 0.005 0.000 2.060 183 N HA -0.270 4.470 4.740 0.001 0.000 0.195 183 N C 0.437 175.966 175.510 0.032 0.000 1.028 183 N CA 2.437 55.495 53.050 0.015 0.000 0.861 183 N CB 0.137 38.630 38.487 0.011 0.000 1.029 183 N HN 0.636 nan 8.380 nan 0.000 0.428 184 E N -0.319 119.896 120.200 0.025 0.000 2.070 184 E HA -0.158 4.193 4.350 0.001 0.000 0.197 184 E C 2.177 178.823 176.600 0.075 0.000 1.004 184 E CA 2.175 58.595 56.400 0.033 0.000 0.805 184 E CB -0.900 28.795 29.700 -0.008 0.000 0.744 184 E HN 0.687 nan 8.360 nan 0.000 0.451 185 T N -1.376 113.214 114.554 0.060 0.000 2.942 185 T HA 0.015 4.365 4.350 0.001 0.000 0.265 185 T C 2.073 176.857 174.700 0.140 0.000 1.062 185 T CA 0.662 62.826 62.100 0.107 0.000 1.139 185 T CB -0.355 68.556 68.868 0.071 0.000 0.883 185 T HN 0.043 nan 8.240 nan 0.000 0.468 186 I N 1.614 122.235 120.570 0.085 0.000 2.179 186 I HA -0.126 4.044 4.170 0.001 0.000 0.242 186 I C 2.926 179.086 176.117 0.071 0.000 1.088 186 I CA 1.787 63.124 61.300 0.061 0.000 1.357 186 I CB -0.361 37.656 38.000 0.028 0.000 1.051 186 I HN 0.353 nan 8.210 nan 0.000 0.409 187 E N 0.684 120.937 120.200 0.088 0.000 2.077 187 E HA -0.283 4.067 4.350 0.001 0.000 0.193 187 E C 2.194 178.869 176.600 0.126 0.000 0.989 187 E CA 1.479 57.932 56.400 0.089 0.000 0.800 187 E CB -0.269 29.489 29.700 0.096 0.000 0.746 187 E HN 0.607 nan 8.360 nan 0.000 0.452 188 W N 0.881 122.175 121.300 -0.011 0.000 2.379 188 W HA -0.153 4.507 4.660 0.000 0.000 0.307 188 W C 2.134 178.645 176.519 -0.012 0.000 1.200 188 W CA 1.737 59.075 57.345 -0.011 0.000 1.297 188 W CB -0.574 28.878 29.460 -0.014 0.000 1.140 188 W HN 0.098 nan 8.180 nan 0.000 0.507 189 T N 1.176 115.758 114.554 0.045 0.000 2.788 189 T HA -0.178 4.173 4.350 0.001 0.000 0.268 189 T C 1.856 176.476 174.700 -0.132 0.000 1.044 189 T CA 1.950 64.005 62.100 -0.076 0.000 1.139 189 T CB -0.158 68.728 68.868 0.029 0.000 0.867 189 T HN 0.130 nan 8.240 nan 0.000 0.454 190 K N 0.549 120.900 120.400 -0.081 0.000 2.057 190 K HA -0.084 4.236 4.320 0.001 0.000 0.207 190 K C 2.444 178.961 176.600 -0.139 0.000 1.049 190 K CA 1.235 57.471 56.287 -0.085 0.000 0.931 190 K CB -0.162 32.312 32.500 -0.044 0.000 0.714 190 K HN 0.298 nan 8.250 nan 0.000 0.440 191 K N 0.507 120.789 120.400 -0.197 0.000 2.147 191 K HA -0.079 4.242 4.320 0.001 0.000 0.205 191 K C 1.940 178.331 176.600 -0.347 0.000 1.049 191 K CA 0.963 57.095 56.287 -0.259 0.000 0.936 191 K CB 0.136 32.453 32.500 -0.306 0.000 0.722 191 K HN 0.023 nan 8.250 nan 0.000 0.446 192 M N -0.703 118.621 119.600 -0.461 0.000 2.460 192 M HA 0.013 4.493 4.480 0.001 0.000 0.263 192 M C 1.306 177.487 176.300 -0.197 0.000 1.071 192 M CA 1.437 56.510 55.300 -0.379 0.000 1.096 192 M CB 0.004 32.357 32.600 -0.412 0.000 1.408 192 M HN 0.518 nan 8.290 nan 0.000 0.463 193 G N -0.453 108.254 108.800 -0.155 0.000 2.205 193 G HA2 -0.057 3.903 3.960 0.001 0.000 0.180 193 G HA3 -0.057 3.903 3.960 0.001 0.000 0.180 193 G C 0.293 175.149 174.900 -0.073 0.000 1.004 193 G CA -0.080 44.965 45.100 -0.092 0.000 0.670 193 G HN 0.743 nan 8.290 nan 0.000 0.496 194 A N 0.622 123.394 122.820 -0.081 0.000 2.567 194 A HA 0.436 4.756 4.320 0.001 0.000 0.240 194 A C 1.313 178.865 177.584 -0.054 0.000 1.053 194 A CA 1.125 53.126 52.037 -0.061 0.000 0.755 194 A CB 0.242 19.209 19.000 -0.055 0.000 0.978 194 A HN 0.252 nan 8.150 nan 0.000 0.507 195 D N 1.113 121.482 120.400 -0.051 0.000 2.149 195 D HA 0.056 4.697 4.640 0.001 0.000 0.201 195 D C 0.351 176.618 176.300 -0.055 0.000 0.972 195 D CA 1.516 55.485 54.000 -0.052 0.000 0.835 195 D CB 0.121 40.888 40.800 -0.054 0.000 0.966 195 D HN 0.580 nan 8.370 nan 0.000 0.476 196 I N 0.451 120.986 120.570 -0.058 0.000 2.692 196 I HA 0.177 4.347 4.170 0.001 0.000 0.293 196 I C -1.158 174.933 176.117 -0.043 0.000 1.200 196 I CA -0.749 60.515 61.300 -0.060 0.000 1.036 196 I CB 3.261 41.206 38.000 -0.091 0.000 1.258 196 I HN -0.402 nan 8.210 nan 0.000 0.421 197 V N 6.441 126.337 119.914 -0.029 0.000 2.487 197 V HA 0.537 4.657 4.120 0.001 0.000 0.298 197 V C -0.166 175.927 176.094 -0.001 0.000 1.028 197 V CA -0.479 61.815 62.300 -0.011 0.000 0.860 197 V CB 1.962 33.781 31.823 -0.007 0.000 0.991 197 V HN 0.467 nan 8.190 nan 0.000 0.427 198 L N 3.056 124.290 121.223 0.019 0.000 2.303 198 L HA 0.653 4.993 4.340 0.001 0.000 0.266 198 L C -0.246 176.630 176.870 0.010 0.000 1.011 198 L CA -0.798 54.062 54.840 0.034 0.000 0.818 198 L CB 2.022 44.137 42.059 0.093 0.000 1.326 198 L HN 0.556 nan 8.230 nan 0.000 0.435 199 N N 0.220 118.912 118.700 -0.014 0.000 2.469 199 N HA 0.126 4.866 4.740 0.001 0.000 0.253 199 N C 0.631 176.087 175.510 -0.090 0.000 0.970 199 N CA -0.398 52.584 53.050 -0.112 0.000 0.940 199 N CB 0.722 39.154 38.487 -0.091 0.000 1.128 199 N HN 0.595 nan 8.380 nan 0.000 0.503 200 H N 1.625 120.712 119.070 0.029 0.000 2.559 200 H HA 0.095 4.651 4.556 0.001 0.000 0.273 200 H C 0.336 175.759 175.328 0.159 0.000 1.000 200 H CA 0.270 56.352 56.048 0.056 0.000 1.195 200 H CB 0.530 30.244 29.762 -0.079 0.000 1.368 200 H HN 0.280 nan 8.280 nan 0.000 0.592 201 K N 0.951 121.336 120.400 -0.024 0.000 2.418 201 K HA 0.083 4.403 4.320 0.001 0.000 0.195 201 K C 0.205 176.838 176.600 0.055 0.000 1.035 201 K CA 0.303 56.623 56.287 0.056 0.000 1.003 201 K CB 0.467 32.956 32.500 -0.019 0.000 0.793 201 K HN 0.553 nan 8.250 nan 0.000 0.494 202 E N -0.934 119.292 120.200 0.043 0.000 2.299 202 E HA 0.230 4.581 4.350 0.001 0.000 0.260 202 E C -0.936 175.700 176.600 0.061 0.000 0.944 202 E CA -0.815 55.610 56.400 0.042 0.000 0.815 202 E CB 1.579 31.292 29.700 0.021 0.000 1.252 202 E HN -0.131 nan 8.360 nan 0.000 0.418 203 S N 0.913 116.641 115.700 0.047 0.000 2.546 203 S HA -0.008 4.463 4.470 0.001 0.000 0.290 203 S C 0.887 175.511 174.600 0.041 0.000 1.262 203 S CA -0.127 58.098 58.200 0.041 0.000 1.083 203 S CB 0.006 63.221 63.200 0.025 0.000 0.859 203 S HN 0.510 nan 8.310 nan 0.000 0.495 204 L N 4.679 125.917 121.223 0.025 0.000 2.131 204 L HA 0.014 4.355 4.340 0.001 0.000 0.206 204 L C 2.265 179.094 176.870 -0.068 0.000 1.087 204 L CA 0.450 55.291 54.840 0.001 0.000 0.767 204 L CB -0.398 41.633 42.059 -0.047 0.000 0.917 204 L HN 0.625 nan 8.230 nan 0.000 0.441 205 L N 0.312 121.459 121.223 -0.126 0.000 2.083 205 L HA -0.230 4.110 4.340 0.001 0.000 0.209 205 L C 2.176 179.056 176.870 0.016 0.000 1.083 205 L CA 1.716 56.473 54.840 -0.139 0.000 0.752 205 L CB -0.910 41.078 42.059 -0.118 0.000 0.899 205 L HN 0.321 nan 8.230 nan 0.000 0.433 206 N N -1.002 117.717 118.700 0.031 0.000 2.216 206 N HA -0.207 4.534 4.740 0.001 0.000 0.183 206 N C 1.753 177.315 175.510 0.088 0.000 1.017 206 N CA 1.185 54.266 53.050 0.052 0.000 0.861 206 N CB 0.065 38.573 38.487 0.035 0.000 0.986 206 N HN 0.579 nan 8.380 nan 0.000 0.428 207 Q N -0.542 119.327 119.800 0.115 0.000 2.084 207 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 207 Q C 1.769 177.902 176.000 0.222 0.000 0.978 207 Q CA 1.379 57.270 55.803 0.147 0.000 0.844 207 Q CB -0.145 28.684 28.738 0.153 0.000 0.898 207 Q HN 0.329 nan 8.270 nan 0.000 0.426 208 F N 0.915 120.859 119.950 -0.009 0.000 2.102 208 F HA -0.230 4.297 4.527 0.001 0.000 0.298 208 F C 2.782 178.574 175.800 -0.014 0.000 1.105 208 F CA 1.722 59.713 58.000 -0.015 0.000 1.239 208 F CB -0.955 38.035 39.000 -0.017 0.000 0.991 208 F HN 0.078 nan 8.300 nan 0.000 0.474 209 K N -0.033 120.482 120.400 0.191 0.000 2.057 209 K HA -0.160 4.160 4.320 0.001 0.000 0.207 209 K C 1.986 178.618 176.600 0.054 0.000 1.049 209 K CA 1.989 58.334 56.287 0.096 0.000 0.931 209 K CB -1.996 30.545 32.500 0.069 0.000 0.714 209 K HN 0.480 nan 8.250 nan 0.000 0.440 210 T N -1.647 112.939 114.554 0.053 0.000 3.023 210 T HA -0.038 4.313 4.350 0.001 0.000 0.266 210 T C 1.851 176.557 174.700 0.010 0.000 1.093 210 T CA 1.158 63.274 62.100 0.027 0.000 1.129 210 T CB 0.031 68.915 68.868 0.027 0.000 0.899 210 T HN 0.615 nan 8.240 nan 0.000 0.491 211 Q N 0.581 120.384 119.800 0.005 0.000 2.319 211 Q HA 0.378 4.718 4.340 0.001 0.000 0.202 211 Q C 1.347 177.314 176.000 -0.056 0.000 0.896 211 Q CA 0.133 55.917 55.803 -0.032 0.000 0.942 211 Q CB 0.515 29.222 28.738 -0.051 0.000 1.083 211 Q HN 0.693 nan 8.270 nan 0.000 0.510 212 G N 1.858 110.635 108.800 -0.039 0.000 2.160 212 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 212 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 212 G C -0.013 174.829 174.900 -0.095 0.000 1.022 212 G CA -0.179 44.893 45.100 -0.047 0.000 0.741 212 G HN 0.319 nan 8.290 nan 0.000 0.508 213 I N 1.004 121.478 120.570 -0.160 0.000 2.352 213 I HA 0.218 4.388 4.170 0.001 0.000 0.290 213 I C 0.932 176.924 176.117 -0.207 0.000 1.036 213 I CA -0.429 60.671 61.300 -0.333 0.000 1.336 213 I CB 0.695 38.206 38.000 -0.815 0.000 1.407 213 I HN 0.174 nan 8.210 nan 0.000 0.497 214 E N 5.853 125.965 120.200 -0.147 0.000 2.398 214 E HA 0.203 4.553 4.350 0.001 0.000 0.263 214 E C -0.497 176.122 176.600 0.033 0.000 1.046 214 E CA -0.532 55.844 56.400 -0.041 0.000 0.908 214 E CB 0.802 30.468 29.700 -0.056 0.000 0.963 214 E HN 0.424 nan 8.360 nan 0.000 0.431 215 L N 2.659 123.952 121.223 0.116 0.000 2.559 215 L HA -0.044 4.296 4.340 0.001 0.000 0.282 215 L C 0.458 177.372 176.870 0.074 0.000 1.232 215 L CA -0.256 54.688 54.840 0.172 0.000 0.885 215 L CB -0.298 41.807 42.059 0.077 0.000 1.131 215 L HN 0.353 nan 8.230 nan 0.000 0.498 216 V N -0.391 119.592 119.914 0.116 0.000 3.003 216 V HA 0.133 4.253 4.120 0.001 0.000 0.305 216 V C 0.471 176.457 176.094 -0.181 0.000 1.078 216 V CA -0.303 61.979 62.300 -0.030 0.000 1.083 216 V CB 1.279 33.117 31.823 0.025 0.000 1.039 216 V HN 0.752 nan 8.190 nan 0.000 0.481 217 D N 0.550 120.725 120.400 -0.375 0.000 2.149 217 D HA 0.102 4.742 4.640 0.001 0.000 0.201 217 D C -0.577 175.197 176.300 -0.878 0.000 0.972 217 D CA 1.848 55.404 54.000 -0.739 0.000 0.835 217 D CB -0.095 39.985 40.800 -1.200 0.000 0.966 217 D HN 0.706 nan 8.370 nan 0.000 0.476 218 Y N -0.968 119.131 120.300 -0.335 0.000 2.479 218 Y HA 0.519 5.069 4.550 0.000 0.000 0.338 218 Y C -0.803 174.831 175.900 -0.443 0.000 1.055 218 Y CA -1.371 56.298 58.100 -0.718 0.000 1.023 218 Y CB 1.593 39.136 38.460 -1.530 0.000 1.287 218 Y HN -0.405 nan 8.280 nan 0.000 0.447 219 V N 4.572 124.423 119.914 -0.105 0.000 2.531 219 V HA 0.624 4.744 4.120 0.001 0.000 0.301 219 V C -0.831 175.487 176.094 0.373 0.000 1.034 219 V CA -1.011 61.341 62.300 0.087 0.000 0.865 219 V CB 1.421 33.289 31.823 0.076 0.000 0.995 219 V HN 0.646 nan 8.190 nan 0.000 0.424 220 F N 2.777 122.838 119.950 0.185 0.000 2.588 220 F HA 0.876 5.403 4.527 0.000 0.000 0.314 220 F C -0.610 175.217 175.800 0.046 0.000 1.069 220 F CA -0.951 57.141 58.000 0.153 0.000 0.931 220 F CB 1.452 40.540 39.000 0.146 0.000 1.260 220 F HN 0.572 nan 8.300 nan 0.000 0.465 221 C N 2.592 121.956 119.300 0.106 0.000 2.351 221 C HA 0.627 5.087 4.460 0.001 0.000 0.326 221 C C 1.156 176.178 174.990 0.053 0.000 1.272 221 C CA 0.538 59.540 59.018 -0.027 0.000 1.650 221 C CB 0.776 28.546 27.740 0.049 0.000 2.257 221 C HN 1.089 nan 8.230 nan 0.000 0.505 222 T N 1.212 115.760 114.554 -0.011 0.000 3.054 222 T HA 0.344 4.695 4.350 0.001 0.000 0.255 222 T C -0.202 174.604 174.700 0.176 0.000 1.035 222 T CA 0.005 62.161 62.100 0.093 0.000 0.941 222 T CB -0.017 68.891 68.868 0.067 0.000 1.026 222 T HN 0.630 nan 8.240 nan 0.000 0.533 223 F N 1.393 121.308 119.950 -0.059 0.000 2.654 223 F HA 0.423 4.950 4.527 0.001 0.000 0.314 223 F C -0.543 175.281 175.800 0.040 0.000 1.116 223 F CA -1.085 56.898 58.000 -0.028 0.000 1.017 223 F CB 1.262 40.237 39.000 -0.041 0.000 1.285 223 F HN 0.091 nan 8.300 nan 0.000 0.448 224 N N 3.367 121.717 118.700 -0.584 0.000 2.727 224 N HA -0.191 4.550 4.740 0.001 0.000 0.251 224 N C 0.453 175.912 175.510 -0.086 0.000 1.040 224 N CA 0.852 53.681 53.050 -0.369 0.000 0.712 224 N CB -0.078 38.282 38.487 -0.211 0.000 0.912 224 N HN 0.831 nan 8.380 nan 0.000 0.545 225 T N -0.753 113.693 114.554 -0.181 0.000 2.881 225 T HA -0.158 4.193 4.350 0.001 0.000 0.270 225 T C 1.130 175.839 174.700 0.014 0.000 1.068 225 T CA 1.716 63.740 62.100 -0.127 0.000 1.131 225 T CB -0.123 68.443 68.868 -0.503 0.000 0.871 225 T HN 0.424 nan 8.240 nan 0.000 0.479 226 D N 1.032 121.415 120.400 -0.029 0.000 2.123 226 D HA -0.083 4.557 4.640 0.001 0.000 0.196 226 D C 1.910 178.227 176.300 0.029 0.000 0.992 226 D CA 0.839 54.914 54.000 0.125 0.000 0.833 226 D CB -0.267 40.566 40.800 0.056 0.000 0.954 226 D HN 0.322 nan 8.370 nan 0.000 0.455 227 M N -0.664 118.849 119.600 -0.145 0.000 2.229 227 M HA -0.156 4.324 4.480 0.001 0.000 0.264 227 M C 0.645 176.693 176.300 -0.420 0.000 1.063 227 M CA 1.478 56.554 55.300 -0.374 0.000 1.114 227 M CB 0.166 32.365 32.600 -0.669 0.000 1.387 227 M HN 0.062 nan 8.290 nan 0.000 0.420 228 Y N -2.144 118.211 120.300 0.092 0.000 2.467 228 Y HA 0.078 4.628 4.550 0.000 0.000 0.250 228 Y C 1.497 177.492 175.900 0.159 0.000 1.155 228 Y CA -0.485 57.671 58.100 0.094 0.000 1.249 228 Y CB -0.760 37.727 38.460 0.045 0.000 1.146 228 Y HN 0.232 nan 8.280 nan 0.000 0.524 229 Y N 1.820 122.246 120.300 0.210 0.000 2.040 229 Y HA -0.349 4.201 4.550 0.000 0.000 0.275 229 Y C 1.794 177.776 175.900 0.136 0.000 1.171 229 Y CA 2.227 60.457 58.100 0.217 0.000 1.123 229 Y CB -0.279 38.303 38.460 0.204 0.000 0.963 229 Y HN 0.068 nan 8.280 nan 0.000 0.493 230 D N -0.099 120.367 120.400 0.111 0.000 2.178 230 D HA -0.165 4.475 4.640 0.001 0.000 0.202 230 D C 1.836 178.113 176.300 -0.038 0.000 0.974 230 D CA 1.449 55.432 54.000 -0.027 0.000 0.841 230 D CB -0.387 40.440 40.800 0.045 0.000 0.953 230 D HN 0.525 nan 8.370 nan 0.000 0.478 231 D N 0.279 120.700 120.400 0.034 0.000 2.104 231 D HA -0.127 4.513 4.640 0.001 0.000 0.194 231 D C 2.175 178.449 176.300 -0.044 0.000 0.994 231 D CA 0.756 54.763 54.000 0.012 0.000 0.830 231 D CB -0.107 40.766 40.800 0.122 0.000 0.959 231 D HN 0.266 nan 8.370 nan 0.000 0.452 232 M N 0.355 119.957 119.600 0.003 0.000 2.149 232 M HA -0.132 4.348 4.480 0.001 0.000 0.261 232 M C 2.393 178.659 176.300 -0.058 0.000 1.064 232 M CA 1.068 56.364 55.300 -0.007 0.000 1.102 232 M CB -0.186 32.466 32.600 0.087 0.000 1.369 232 M HN 0.006 nan 8.290 nan 0.000 0.408 233 I N -0.310 120.187 120.570 -0.121 0.000 2.315 233 I HA -0.285 3.886 4.170 0.001 0.000 0.248 233 I C 2.427 178.483 176.117 -0.101 0.000 1.117 233 I CA 1.292 62.515 61.300 -0.128 0.000 1.404 233 I CB -0.386 37.485 38.000 -0.214 0.000 1.071 233 I HN 0.397 nan 8.210 nan 0.000 0.419 234 Q N 0.337 120.069 119.800 -0.113 0.000 2.172 234 Q HA -0.090 4.251 4.340 0.001 0.000 0.200 234 Q C 2.182 178.083 176.000 -0.164 0.000 0.964 234 Q CA 1.171 56.901 55.803 -0.121 0.000 0.855 234 Q CB 0.122 28.781 28.738 -0.132 0.000 0.918 234 Q HN 0.538 nan 8.270 nan 0.000 0.444 235 L N -0.403 120.691 121.223 -0.215 0.000 2.477 235 L HA 0.134 4.475 4.340 0.001 0.000 0.220 235 L C 0.784 177.591 176.870 -0.105 0.000 1.106 235 L CA -0.242 54.395 54.840 -0.338 0.000 0.851 235 L CB 0.561 42.289 42.059 -0.551 0.000 0.994 235 L HN -0.020 nan 8.230 nan 0.000 0.462 236 V N 1.675 121.551 119.914 -0.064 0.000 2.686 236 V HA 0.125 4.246 4.120 0.001 0.000 0.295 236 V C 0.409 176.486 176.094 -0.028 0.000 1.057 236 V CA -0.783 61.500 62.300 -0.029 0.000 1.012 236 V CB 1.491 33.304 31.823 -0.016 0.000 1.006 236 V HN 0.300 nan 8.190 nan 0.000 0.477 237 K N 6.051 126.426 120.400 -0.041 0.000 2.276 237 K HA 0.327 4.647 4.320 0.001 0.000 0.259 237 K C -2.595 173.986 176.600 -0.033 0.000 1.001 237 K CA -1.180 55.083 56.287 -0.040 0.000 0.927 237 K CB 0.001 32.461 32.500 -0.067 0.000 0.969 237 K HN 0.376 nan 8.250 nan 0.000 0.490 238 P HA -0.064 nan 4.420 nan 0.000 0.264 238 P C -0.722 176.568 177.300 -0.017 0.000 1.183 238 P CA 0.362 63.452 63.100 -0.017 0.000 0.763 238 P CB 0.359 32.051 31.700 -0.014 0.000 0.807 239 R N -0.284 120.212 120.500 -0.007 0.000 3.989 239 R HA -0.146 4.194 4.340 0.001 0.000 0.377 239 R C 0.977 177.282 176.300 0.008 0.000 1.158 239 R CA 0.808 56.908 56.100 0.000 0.000 1.035 239 R CB -2.556 27.744 30.300 0.001 0.000 1.557 239 R HN 0.701 nan 8.270 nan 0.000 0.551 240 G N -0.372 108.429 108.800 0.002 0.000 2.611 240 G HA2 0.246 4.206 3.960 0.001 0.000 0.273 240 G HA3 0.246 4.206 3.960 0.001 0.000 0.273 240 G C -0.672 174.303 174.900 0.124 0.000 1.305 240 G CA -0.181 44.929 45.100 0.018 0.000 1.010 240 G HN 0.358 nan 8.290 nan 0.000 0.509 241 H N -1.247 117.870 119.070 0.079 0.000 2.782 241 H HA 0.495 5.052 4.556 0.001 0.000 0.347 241 H C -0.301 175.175 175.328 0.246 0.000 1.038 241 H CA -0.953 55.226 56.048 0.219 0.000 1.255 241 H CB 1.444 31.443 29.762 0.395 0.000 1.623 241 H HN 0.540 nan 8.280 nan 0.000 0.525 242 I N 1.997 122.898 120.570 0.552 0.000 2.693 242 I HA 0.946 5.116 4.170 0.001 0.000 0.303 242 I C -1.271 175.003 176.117 0.260 0.000 1.025 242 I CA -0.848 60.697 61.300 0.409 0.000 1.086 242 I CB 2.175 40.362 38.000 0.313 0.000 1.268 242 I HN 0.605 nan 8.210 nan 0.000 0.440 243 A N 2.817 125.730 122.820 0.155 0.000 2.612 243 A HA 0.782 5.102 4.320 0.001 0.000 0.293 243 A C -0.864 176.680 177.584 -0.066 0.000 1.075 243 A CA -0.521 51.380 52.037 -0.226 0.000 0.680 243 A CB 1.887 20.697 19.000 -0.318 0.000 1.279 243 A HN 0.824 nan 8.150 nan 0.000 0.411 244 T N 0.009 114.426 114.554 -0.228 0.000 2.916 244 T HA 0.609 4.960 4.350 0.001 0.000 0.292 244 T C 0.266 174.889 174.700 -0.129 0.000 1.055 244 T CA 0.091 62.131 62.100 -0.100 0.000 1.009 244 T CB 0.875 69.640 68.868 -0.172 0.000 1.118 244 T HN 1.219 nan 8.240 nan 0.000 0.497 245 I N 1.309 121.868 120.570 -0.018 0.000 4.081 245 I HA 0.496 4.666 4.170 0.001 0.000 0.333 245 I C -0.213 175.939 176.117 0.058 0.000 1.413 245 I CA -0.529 60.788 61.300 0.028 0.000 1.110 245 I CB 0.591 38.615 38.000 0.040 0.000 1.082 245 I HN 0.294 nan 8.210 nan 0.000 0.402 246 V N -0.773 119.121 119.914 -0.034 0.000 2.769 246 V HA 0.920 5.040 4.120 0.001 0.000 0.312 246 V C 0.470 176.496 176.094 -0.114 0.000 1.061 246 V CA -0.726 61.556 62.300 -0.030 0.000 0.931 246 V CB 1.258 33.045 31.823 -0.060 0.000 1.010 246 V HN 0.171 nan 8.190 nan 0.000 0.433 247 A N 2.823 125.651 122.820 0.013 0.000 2.445 247 A HA 0.657 4.977 4.320 0.001 0.000 0.242 247 A C -0.365 177.150 177.584 -0.114 0.000 1.075 247 A CA -0.131 51.949 52.037 0.070 0.000 0.777 247 A CB -0.222 18.838 19.000 0.099 0.000 1.013 247 A HN 0.753 nan 8.150 nan 0.000 0.493 248 F N 0.502 120.479 119.950 0.044 0.000 2.429 248 F HA 0.173 4.700 4.527 0.001 0.000 0.348 248 F C 1.640 177.413 175.800 -0.046 0.000 1.109 248 F CA 0.217 58.197 58.000 -0.034 0.000 1.232 248 F CB 0.905 39.864 39.000 -0.069 0.000 1.157 248 F HN 0.801 nan 8.300 nan 0.000 0.564 249 E N 1.214 121.476 120.200 0.104 0.000 2.107 249 E HA -0.086 4.264 4.350 0.001 0.000 0.191 249 E C -0.030 176.595 176.600 0.042 0.000 0.982 249 E CA 0.860 57.286 56.400 0.043 0.000 0.809 249 E CB 0.041 29.739 29.700 -0.004 0.000 0.756 249 E HN 0.512 nan 8.360 nan 0.000 0.459 250 N N 1.437 120.168 118.700 0.050 0.000 2.335 250 N HA 0.130 4.870 4.740 0.001 0.000 0.304 250 N C -0.680 174.752 175.510 -0.131 0.000 1.135 250 N CA -0.475 52.554 53.050 -0.035 0.000 0.817 250 N CB 1.321 39.776 38.487 -0.054 0.000 1.294 250 N HN -0.122 nan 8.380 nan 0.000 0.497 251 D N 1.043 121.343 120.400 -0.166 0.000 2.390 251 D HA 0.088 4.729 4.640 0.001 0.000 0.236 251 D C 0.231 176.304 176.300 -0.378 0.000 1.189 251 D CA 0.525 54.366 54.000 -0.266 0.000 0.887 251 D CB 0.701 41.391 40.800 -0.182 0.000 1.198 251 D HN 0.200 nan 8.370 nan 0.000 0.444 252 Q N 0.398 119.887 119.800 -0.518 0.000 2.451 252 Q HA 0.254 4.595 4.340 0.001 0.000 0.281 252 Q C -1.082 174.683 176.000 -0.392 0.000 1.099 252 Q CA -0.740 54.683 55.803 -0.634 0.000 0.806 252 Q CB 1.784 29.749 28.738 -1.288 0.000 1.419 252 Q HN 0.308 nan 8.270 nan 0.000 0.427 253 D N 1.462 121.713 120.400 -0.250 0.000 2.374 253 D HA 0.144 4.785 4.640 0.001 0.000 0.240 253 D C 0.616 176.907 176.300 -0.015 0.000 1.229 253 D CA 0.051 53.997 54.000 -0.089 0.000 0.895 253 D CB 0.407 41.202 40.800 -0.008 0.000 1.046 253 D HN 0.444 nan 8.370 nan 0.000 0.498 254 L N 3.242 124.430 121.223 -0.059 0.000 2.465 254 L HA -0.056 4.284 4.340 0.001 0.000 0.224 254 L C 1.557 178.442 176.870 0.024 0.000 1.145 254 L CA 0.203 55.037 54.840 -0.009 0.000 0.834 254 L CB -0.206 41.824 42.059 -0.048 0.000 0.944 254 L HN 0.351 nan 8.230 nan 0.000 0.451 255 N N 0.630 119.337 118.700 0.012 0.000 2.520 255 N HA -0.098 4.643 4.740 0.001 0.000 0.185 255 N C 1.824 177.347 175.510 0.020 0.000 1.068 255 N CA 1.073 54.131 53.050 0.013 0.000 0.911 255 N CB -0.025 38.463 38.487 0.002 0.000 0.961 255 N HN 0.281 nan 8.380 nan 0.000 0.446 256 A N 0.560 123.406 122.820 0.044 0.000 2.121 256 A HA 0.008 4.329 4.320 0.001 0.000 0.218 256 A C 2.082 179.655 177.584 -0.018 0.000 1.154 256 A CA 0.592 52.641 52.037 0.021 0.000 0.679 256 A CB -0.421 18.615 19.000 0.061 0.000 0.795 256 A HN 0.226 nan 8.150 nan 0.000 0.458 257 L N -1.092 120.136 121.223 0.008 0.000 2.492 257 L HA -0.014 4.326 4.340 0.001 0.000 0.223 257 L C 2.331 179.207 176.870 0.010 0.000 1.132 257 L CA 0.976 55.823 54.840 0.010 0.000 0.850 257 L CB -0.255 41.837 42.059 0.055 0.000 0.966 257 L HN 0.421 nan 8.230 nan 0.000 0.454 258 K N 1.042 121.446 120.400 0.007 0.000 2.031 258 K HA -0.098 4.223 4.320 0.001 0.000 0.205 258 K C -0.348 176.252 176.600 0.000 0.000 1.049 258 K CA 0.979 57.269 56.287 0.006 0.000 0.939 258 K CB -0.588 31.915 32.500 0.005 0.000 0.717 258 K HN 0.112 nan 8.250 nan 0.000 0.438 259 P HA -0.149 nan 4.420 nan 0.000 0.216 259 P C 0.150 177.446 177.300 -0.007 0.000 1.150 259 P CA 1.521 64.617 63.100 -0.007 0.000 0.837 259 P CB 0.131 31.825 31.700 -0.011 0.000 0.786 260 K N -1.386 119.009 120.400 -0.009 0.000 2.410 260 K HA 0.191 4.511 4.320 0.001 0.000 0.200 260 K C 0.312 176.911 176.600 -0.002 0.000 1.023 260 K CA 0.051 56.334 56.287 -0.008 0.000 1.149 260 K CB -0.014 32.478 32.500 -0.013 0.000 0.859 260 K HN -0.136 nan 8.250 nan 0.000 0.514 261 S N 1.353 117.055 115.700 0.002 0.000 3.628 261 S HA -0.139 4.331 4.470 0.001 0.000 0.373 261 S C 0.030 174.635 174.600 0.009 0.000 0.968 261 S CA 0.047 58.250 58.200 0.006 0.000 1.215 261 S CB -1.442 61.761 63.200 0.004 0.000 0.912 261 S HN 0.262 nan 8.310 nan 0.000 0.495 262 L N 1.427 122.661 121.223 0.017 0.000 2.421 262 L HA 0.533 4.874 4.340 0.001 0.000 0.263 262 L C 0.815 177.703 176.870 0.030 0.000 1.122 262 L CA -0.664 54.194 54.840 0.029 0.000 0.804 262 L CB 1.388 43.476 42.059 0.048 0.000 1.150 262 L HN 0.256 nan 8.230 nan 0.000 0.457 263 S N 0.655 116.349 115.700 -0.011 0.000 2.549 263 S HA 0.607 5.078 4.470 0.001 0.000 0.297 263 S C -0.968 173.709 174.600 0.128 0.000 1.115 263 S CA -0.405 57.741 58.200 -0.090 0.000 1.059 263 S CB 1.593 64.442 63.200 -0.585 0.000 1.046 263 S HN 0.372 nan 8.310 nan 0.000 0.506 264 F N 1.687 121.693 119.950 0.094 0.000 2.539 264 F HA 0.595 5.122 4.527 0.000 0.000 0.318 264 F C -0.576 175.383 175.800 0.265 0.000 1.135 264 F CA -0.207 57.939 58.000 0.243 0.000 0.915 264 F CB 1.392 40.529 39.000 0.230 0.000 1.176 264 F HN 0.475 nan 8.300 nan 0.000 0.440 265 S N 4.030 119.450 115.700 -0.466 0.000 2.503 265 S HA 0.317 4.787 4.470 0.001 0.000 0.301 265 S C -1.463 172.846 174.600 -0.485 0.000 1.087 265 S CA -0.532 57.518 58.200 -0.250 0.000 1.042 265 S CB 1.169 64.352 63.200 -0.028 0.000 1.043 265 S HN 0.768 nan 8.310 nan 0.000 0.489 266 H N 1.673 120.677 119.070 -0.111 0.000 2.623 266 H HA 0.343 4.900 4.556 0.000 0.000 0.299 266 H C -0.376 174.946 175.328 -0.009 0.000 1.052 266 H CA -0.586 55.467 56.048 0.009 0.000 1.231 266 H CB 0.477 30.378 29.762 0.231 0.000 1.389 266 H HN 0.471 nan 8.280 nan 0.000 0.469 267 E N 4.638 124.898 120.200 0.101 0.000 2.259 267 E HA 0.111 4.461 4.350 0.001 0.000 0.281 267 E C -1.759 174.959 176.600 0.196 0.000 1.037 267 E CA -0.345 56.066 56.400 0.019 0.000 0.854 267 E CB 0.299 29.877 29.700 -0.204 0.000 1.051 267 E HN 0.386 nan 8.360 nan 0.000 0.409 268 F N 6.323 126.250 119.950 -0.038 0.000 2.612 268 F HA 0.261 4.788 4.527 0.000 0.000 0.332 268 F C 0.442 176.183 175.800 -0.099 0.000 1.167 268 F CA -0.926 57.043 58.000 -0.052 0.000 0.970 268 F CB 1.323 40.316 39.000 -0.012 0.000 1.234 268 F HN 0.669 nan 8.300 nan 0.000 0.453 269 M N 3.682 122.990 119.600 -0.487 0.000 2.279 269 M HA -0.119 4.361 4.480 0.001 0.000 0.264 269 M C 0.348 176.250 176.300 -0.665 0.000 1.062 269 M CA 1.866 56.815 55.300 -0.585 0.000 1.099 269 M CB -0.123 32.023 32.600 -0.757 0.000 1.394 269 M HN 0.609 nan 8.290 nan 0.000 0.426 270 F N -0.315 119.069 119.950 -0.943 0.000 2.797 270 F HA 0.236 4.763 4.527 0.000 0.000 0.302 270 F C 2.257 177.704 175.800 -0.588 0.000 1.130 270 F CA 0.392 57.934 58.000 -0.764 0.000 1.387 270 F CB -1.191 37.313 39.000 -0.827 0.000 1.107 270 F HN 0.146 nan 8.300 nan 0.000 0.577 271 A N 0.629 123.208 122.820 -0.401 0.000 1.908 271 A HA -0.197 4.124 4.320 0.001 0.000 0.218 271 A C 2.458 180.033 177.584 -0.015 0.000 1.181 271 A CA 1.504 53.529 52.037 -0.021 0.000 0.627 271 A CB -0.483 18.584 19.000 0.112 0.000 0.818 271 A HN 0.290 nan 8.150 nan 0.000 0.445 272 R N -0.572 119.894 120.500 -0.056 0.000 2.070 272 R HA -0.093 4.248 4.340 0.001 0.000 0.233 272 R C -0.561 175.673 176.300 -0.111 0.000 1.137 272 R CA 1.735 57.766 56.100 -0.115 0.000 0.945 272 R CB -1.256 28.880 30.300 -0.274 0.000 0.845 272 R HN 0.465 nan 8.270 nan 0.000 0.430 273 P HA -0.104 nan 4.420 nan 0.000 0.220 273 P C 1.306 178.600 177.300 -0.011 0.000 1.152 273 P CA 1.230 64.304 63.100 -0.043 0.000 0.812 273 P CB -0.021 31.697 31.700 0.030 0.000 0.792 274 L N -0.404 120.825 121.223 0.010 0.000 2.201 274 L HA -0.035 4.305 4.340 0.001 0.000 0.212 274 L C 1.957 178.843 176.870 0.028 0.000 1.105 274 L CA 1.120 55.977 54.840 0.027 0.000 0.775 274 L CB -0.691 41.412 42.059 0.073 0.000 0.913 274 L HN -0.001 nan 8.230 nan 0.000 0.440 275 N N -0.220 118.493 118.700 0.021 0.000 2.270 275 N HA -0.026 4.714 4.740 0.001 0.000 0.198 275 N C -0.176 175.331 175.510 -0.004 0.000 1.117 275 N CA 0.058 53.118 53.050 0.016 0.000 0.845 275 N CB 0.444 38.947 38.487 0.026 0.000 0.980 275 N HN 0.226 nan 8.380 nan 0.000 0.486 276 Q N 1.012 120.801 119.800 -0.018 0.000 2.423 276 Q HA -0.146 4.195 4.340 0.001 0.000 0.332 276 Q C -0.049 175.928 176.000 -0.039 0.000 1.355 276 Q CA 0.743 56.528 55.803 -0.031 0.000 0.947 276 Q CB -2.178 26.549 28.738 -0.018 0.000 1.189 276 Q HN 0.510 nan 8.270 nan 0.000 0.418 277 T N -2.493 112.030 114.554 -0.052 0.000 2.903 277 T HA 0.092 4.443 4.350 0.001 0.000 0.314 277 T C 1.344 176.007 174.700 -0.061 0.000 1.078 277 T CA -0.050 62.020 62.100 -0.049 0.000 1.114 277 T CB 0.850 69.687 68.868 -0.052 0.000 0.987 277 T HN 0.328 nan 8.240 nan 0.000 0.548 278 D N 0.965 121.337 120.400 -0.047 0.000 2.221 278 D HA -0.178 4.463 4.640 0.001 0.000 0.204 278 D C 0.839 177.099 176.300 -0.067 0.000 0.982 278 D CA 1.305 55.275 54.000 -0.051 0.000 0.857 278 D CB -0.361 40.418 40.800 -0.035 0.000 0.934 278 D HN 0.798 nan 8.370 nan 0.000 0.475 279 D N -0.673 119.682 120.400 -0.074 0.000 2.525 279 D HA 0.066 4.706 4.640 0.001 0.000 0.229 279 D C 1.621 177.837 176.300 -0.140 0.000 1.202 279 D CA -0.359 53.587 54.000 -0.090 0.000 0.828 279 D CB -0.458 40.302 40.800 -0.067 0.000 1.008 279 D HN 0.154 nan 8.370 nan 0.000 0.493 280 M N -0.121 119.382 119.600 -0.161 0.000 2.260 280 M HA -0.134 4.346 4.480 0.001 0.000 0.261 280 M C 1.664 177.838 176.300 -0.210 0.000 1.066 280 M CA 0.856 56.008 55.300 -0.246 0.000 1.082 280 M CB -0.220 32.268 32.600 -0.187 0.000 1.388 280 M HN 0.136 nan 8.290 nan 0.000 0.419 281 I N 0.794 121.285 120.570 -0.133 0.000 2.530 281 I HA -0.270 3.900 4.170 0.001 0.000 0.257 281 I C 2.001 178.059 176.117 -0.097 0.000 1.179 281 I CA 1.548 62.805 61.300 -0.071 0.000 1.440 281 I CB -0.350 37.610 38.000 -0.065 0.000 1.087 281 I HN 0.103 nan 8.210 nan 0.000 0.440 282 K N -0.121 120.153 120.400 -0.211 0.000 2.160 282 K HA -0.217 4.103 4.320 0.001 0.000 0.206 282 K C 2.006 178.332 176.600 -0.458 0.000 1.047 282 K CA 1.768 57.780 56.287 -0.459 0.000 0.930 282 K CB -0.762 31.464 32.500 -0.458 0.000 0.720 282 K HN 0.615 nan 8.250 nan 0.000 0.450 283 H N -1.035 117.870 119.070 -0.274 0.000 2.321 283 H HA -0.162 4.394 4.556 0.000 0.000 0.300 283 H C 2.315 177.592 175.328 -0.086 0.000 1.087 283 H CA 1.465 57.436 56.048 -0.130 0.000 1.319 283 H CB -0.151 29.598 29.762 -0.023 0.000 1.379 283 H HN 0.396 nan 8.280 nan 0.000 0.501 284 H N 1.207 120.295 119.070 0.031 0.000 2.319 284 H HA -0.141 4.415 4.556 0.000 0.000 0.297 284 H C 1.980 177.292 175.328 -0.027 0.000 1.097 284 H CA 2.093 58.167 56.048 0.043 0.000 1.285 284 H CB -0.066 29.727 29.762 0.052 0.000 1.368 284 H HN 0.394 nan 8.280 nan 0.000 0.495 285 E N -0.821 119.178 120.200 -0.336 0.000 2.077 285 E HA -0.188 4.162 4.350 0.001 0.000 0.193 285 E C 1.877 178.293 176.600 -0.307 0.000 0.989 285 E CA 1.219 57.375 56.400 -0.405 0.000 0.800 285 E CB -0.145 29.361 29.700 -0.324 0.000 0.746 285 E HN 0.578 nan 8.360 nan 0.000 0.452 286 Y N 0.469 120.568 120.300 -0.334 0.000 2.263 286 Y HA -0.085 4.465 4.550 0.000 0.000 0.292 286 Y C 2.112 177.675 175.900 -0.561 0.000 1.130 286 Y CA 0.502 58.221 58.100 -0.636 0.000 1.179 286 Y CB -0.620 37.478 38.460 -0.604 0.000 0.998 286 Y HN 0.022 nan 8.280 nan 0.000 0.532 287 L N -0.128 120.991 121.223 -0.174 0.000 2.093 287 L HA -0.200 4.140 4.340 0.001 0.000 0.208 287 L C 2.497 179.376 176.870 0.015 0.000 1.085 287 L CA 1.741 56.519 54.840 -0.103 0.000 0.755 287 L CB -0.462 41.571 42.059 -0.044 0.000 0.904 287 L HN 0.231 nan 8.230 nan 0.000 0.435 288 E N 0.400 120.535 120.200 -0.107 0.000 2.077 288 E HA -0.291 4.059 4.350 0.001 0.000 0.193 288 E C 1.708 178.295 176.600 -0.021 0.000 0.989 288 E CA 1.671 58.025 56.400 -0.076 0.000 0.800 288 E CB 0.055 29.588 29.700 -0.279 0.000 0.746 288 E HN 0.387 nan 8.360 nan 0.000 0.452 289 D N 0.098 120.462 120.400 -0.059 0.000 2.117 289 D HA -0.140 4.501 4.640 0.001 0.000 0.197 289 D C 1.963 178.344 176.300 0.134 0.000 0.987 289 D CA 1.214 55.238 54.000 0.041 0.000 0.829 289 D CB -0.069 40.787 40.800 0.093 0.000 0.961 289 D HN 0.266 nan 8.370 nan 0.000 0.460 290 I N -0.132 120.532 120.570 0.156 0.000 2.163 290 I HA -0.271 3.899 4.170 0.001 0.000 0.243 290 I C 2.335 178.614 176.117 0.270 0.000 1.085 290 I CA 1.181 62.699 61.300 0.362 0.000 1.347 290 I CB -0.458 37.718 38.000 0.293 0.000 1.044 290 I HN 0.043 nan 8.210 nan 0.000 0.408 291 T N 0.773 115.468 114.554 0.235 0.000 2.720 291 T HA -0.159 4.191 4.350 0.001 0.000 0.268 291 T C 1.714 176.455 174.700 0.068 0.000 1.037 291 T CA 1.578 63.775 62.100 0.162 0.000 1.144 291 T CB -0.292 68.657 68.868 0.135 0.000 0.864 291 T HN 0.300 nan 8.240 nan 0.000 0.444 292 N N 1.036 119.760 118.700 0.040 0.000 2.142 292 N HA -0.021 4.719 4.740 0.001 0.000 0.186 292 N C 1.864 177.335 175.510 -0.065 0.000 1.023 292 N CA 0.928 53.972 53.050 -0.010 0.000 0.852 292 N CB -0.147 38.334 38.487 -0.010 0.000 0.998 292 N HN 0.379 nan 8.380 nan 0.000 0.424 293 K N 0.581 120.898 120.400 -0.138 0.000 2.217 293 K HA 0.044 4.364 4.320 0.001 0.000 0.202 293 K C 1.954 178.423 176.600 -0.219 0.000 1.051 293 K CA 0.365 56.444 56.287 -0.347 0.000 0.952 293 K CB -0.112 31.808 32.500 -0.967 0.000 0.736 293 K HN 0.021 nan 8.250 nan 0.000 0.453 294 V N 1.874 121.766 119.914 -0.037 0.000 2.307 294 V HA -0.214 3.906 4.120 0.001 0.000 0.245 294 V C 1.983 178.083 176.094 0.009 0.000 1.045 294 V CA 1.721 64.053 62.300 0.054 0.000 1.024 294 V CB -0.400 31.504 31.823 0.135 0.000 0.651 294 V HN 0.344 nan 8.190 nan 0.000 0.449 295 E N -0.229 119.968 120.200 -0.004 0.000 2.265 295 E HA -0.246 4.105 4.350 0.001 0.000 0.196 295 E C 2.030 178.615 176.600 -0.025 0.000 0.996 295 E CA 0.967 57.360 56.400 -0.012 0.000 0.832 295 E CB -0.092 29.601 29.700 -0.011 0.000 0.756 295 E HN 0.688 nan 8.360 nan 0.000 0.491 296 Q N 0.054 119.825 119.800 -0.049 0.000 2.360 296 Q HA 0.068 4.409 4.340 0.001 0.000 0.202 296 Q C -0.146 175.824 176.000 -0.051 0.000 0.915 296 Q CA -0.143 55.626 55.803 -0.057 0.000 0.943 296 Q CB 0.441 29.130 28.738 -0.083 0.000 1.064 296 Q HN 0.166 nan 8.270 nan 0.000 0.511 297 N N -0.380 118.299 118.700 -0.035 0.000 2.776 297 N HA -0.220 4.521 4.740 0.001 0.000 0.250 297 N C 0.294 175.791 175.510 -0.022 0.000 1.112 297 N CA 0.873 53.914 53.050 -0.015 0.000 0.733 297 N CB -1.430 37.050 38.487 -0.011 0.000 1.097 297 N HN 0.383 nan 8.380 nan 0.000 0.558 298 I N -0.915 119.614 120.570 -0.068 0.000 2.585 298 I HA -0.067 4.103 4.170 0.001 0.000 0.254 298 I C 0.269 176.435 176.117 0.081 0.000 1.129 298 I CA 0.913 62.167 61.300 -0.076 0.000 1.455 298 I CB -0.005 37.861 38.000 -0.224 0.000 1.111 298 I HN -0.021 nan 8.210 nan 0.000 0.433 299 Y N 1.893 122.213 120.300 0.033 0.000 2.457 299 Y HA 0.447 4.997 4.550 0.000 0.000 0.333 299 Y C 0.142 176.061 175.900 0.032 0.000 1.119 299 Y CA -2.029 56.096 58.100 0.041 0.000 1.143 299 Y CB 0.660 39.171 38.460 0.086 0.000 1.230 299 Y HN 0.095 nan 8.280 nan 0.000 0.469 300 Q N 2.919 122.833 119.800 0.190 0.000 2.345 300 Q HA 0.648 4.988 4.340 0.001 0.000 0.268 300 Q C -2.975 173.093 176.000 0.114 0.000 1.054 300 Q CA -2.271 53.598 55.803 0.109 0.000 0.835 300 Q CB 2.500 31.258 28.738 0.034 0.000 1.339 300 Q HN 0.261 nan 8.270 nan 0.000 0.447 301 P HA 0.018 nan 4.420 nan 0.000 0.273 301 P C 0.045 177.449 177.300 0.172 0.000 1.250 301 P CA -0.087 63.096 63.100 0.138 0.000 0.793 301 P CB 0.722 32.497 31.700 0.126 0.000 1.011 302 T N -5.586 109.092 114.554 0.207 0.000 3.170 302 T HA 0.128 4.478 4.350 0.001 0.000 0.288 302 T C 0.319 175.166 174.700 0.245 0.000 0.992 302 T CA -0.215 62.098 62.100 0.356 0.000 0.909 302 T CB -0.981 68.092 68.868 0.341 0.000 1.133 302 T HN 0.219 nan 8.240 nan 0.000 0.530 303 T N 3.343 117.988 114.554 0.151 0.000 2.888 303 T HA 0.349 4.700 4.350 0.001 0.000 0.301 303 T C 1.370 176.091 174.700 0.034 0.000 1.001 303 T CA 0.638 62.776 62.100 0.065 0.000 1.147 303 T CB 1.098 69.999 68.868 0.056 0.000 0.931 303 T HN 0.588 nan 8.240 nan 0.000 0.541 304 T N -0.182 114.336 114.554 -0.061 0.000 3.016 304 T HA 0.321 4.672 4.350 0.001 0.000 0.271 304 T C 0.184 174.832 174.700 -0.087 0.000 0.968 304 T CA -0.450 61.584 62.100 -0.111 0.000 0.891 304 T CB 0.334 69.021 68.868 -0.301 0.000 1.149 304 T HN 0.481 nan 8.240 nan 0.000 0.524 305 K N 1.082 121.441 120.400 -0.068 0.000 2.513 305 K HA 0.643 4.963 4.320 0.001 0.000 0.251 305 K C -2.070 174.511 176.600 -0.030 0.000 0.939 305 K CA -0.673 55.584 56.287 -0.050 0.000 0.793 305 K CB 2.739 35.201 32.500 -0.064 0.000 1.241 305 K HN 0.024 nan 8.250 nan 0.000 0.431 306 V N 5.469 125.371 119.914 -0.019 0.000 2.540 306 V HA 0.519 4.639 4.120 0.001 0.000 0.302 306 V C -0.395 175.694 176.094 -0.009 0.000 1.035 306 V CA -0.796 61.497 62.300 -0.012 0.000 0.873 306 V CB 1.671 33.491 31.823 -0.005 0.000 0.992 306 V HN 0.679 nan 8.190 nan 0.000 0.428 307 I N 3.558 124.123 120.570 -0.008 0.000 2.441 307 I HA 0.462 4.632 4.170 0.001 0.000 0.295 307 I C -0.185 175.930 176.117 -0.003 0.000 0.994 307 I CA -0.597 60.701 61.300 -0.003 0.000 1.144 307 I CB 1.861 39.861 38.000 0.001 0.000 1.314 307 I HN 0.503 nan 8.210 nan 0.000 0.445 308 E N 4.677 124.876 120.200 -0.001 0.000 2.134 308 E HA 0.563 4.913 4.350 0.001 0.000 0.278 308 E C -0.087 176.512 176.600 -0.001 0.000 0.959 308 E CA -0.242 56.157 56.400 -0.002 0.000 0.783 308 E CB 1.749 31.449 29.700 -0.001 0.000 1.095 308 E HN 0.867 nan 8.360 nan 0.000 0.399 309 G N 2.188 110.984 108.800 -0.006 0.000 3.233 309 G HA2 -0.168 3.792 3.960 0.001 0.000 0.686 309 G HA3 -0.168 3.792 3.960 0.001 0.000 0.686 309 G C -1.075 173.820 174.900 -0.008 0.000 1.153 309 G CA -0.961 44.136 45.100 -0.005 0.000 0.853 309 G HN 0.372 nan 8.290 nan 0.000 0.582 310 L N 3.610 124.826 121.223 -0.012 0.000 2.334 310 L HA 0.745 5.085 4.340 0.001 0.000 0.286 310 L C 0.873 177.740 176.870 -0.005 0.000 1.108 310 L CA 0.730 55.561 54.840 -0.015 0.000 0.875 310 L CB 0.234 42.281 42.059 -0.019 0.000 1.246 310 L HN 1.212 nan 8.230 nan 0.000 0.439 311 T N -0.961 113.591 114.554 -0.004 0.000 2.883 311 T HA 0.343 4.693 4.350 0.001 0.000 0.296 311 T C 1.076 175.784 174.700 0.014 0.000 1.117 311 T CA -0.038 62.068 62.100 0.009 0.000 1.006 311 T CB 1.253 70.130 68.868 0.015 0.000 1.191 311 T HN 0.491 nan 8.240 nan 0.000 0.508 312 T N -0.617 113.962 114.554 0.041 0.000 2.788 312 T HA -0.127 4.223 4.350 0.001 0.000 0.268 312 T C 1.396 176.174 174.700 0.130 0.000 1.044 312 T CA 1.703 63.861 62.100 0.095 0.000 1.139 312 T CB -0.718 68.237 68.868 0.145 0.000 0.867 312 T HN 0.683 nan 8.240 nan 0.000 0.454 313 E N 1.586 121.840 120.200 0.090 0.000 2.077 313 E HA -0.052 4.299 4.350 0.001 0.000 0.193 313 E C 2.385 179.075 176.600 0.150 0.000 0.989 313 E CA 1.184 57.652 56.400 0.114 0.000 0.800 313 E CB -0.315 29.422 29.700 0.061 0.000 0.746 313 E HN 0.492 nan 8.360 nan 0.000 0.452 314 N N 0.034 118.783 118.700 0.082 0.000 2.216 314 N HA -0.064 4.676 4.740 0.001 0.000 0.183 314 N C 1.591 177.131 175.510 0.050 0.000 1.017 314 N CA 0.671 53.758 53.050 0.061 0.000 0.861 314 N CB -0.050 38.452 38.487 0.024 0.000 0.986 314 N HN 0.123 nan 8.380 nan 0.000 0.428 315 I N 0.299 120.861 120.570 -0.014 0.000 2.226 315 I HA -0.271 3.899 4.170 0.001 0.000 0.245 315 I C 2.102 178.214 176.117 -0.009 0.000 1.100 315 I CA 0.991 62.208 61.300 -0.138 0.000 1.374 315 I CB -1.012 36.690 38.000 -0.496 0.000 1.057 315 I HN 0.132 nan 8.210 nan 0.000 0.413 316 Y N 1.802 122.127 120.300 0.042 0.000 2.128 316 Y HA -0.310 4.240 4.550 0.001 0.000 0.284 316 Y C 2.908 178.930 175.900 0.204 0.000 1.154 316 Y CA 2.232 60.503 58.100 0.285 0.000 1.149 316 Y CB -0.398 38.256 38.460 0.323 0.000 0.976 316 Y HN 0.195 nan 8.280 nan 0.000 0.505 317 Q N -0.102 119.840 119.800 0.236 0.000 2.124 317 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 317 Q C 2.290 178.313 176.000 0.038 0.000 0.977 317 Q CA 1.430 57.301 55.803 0.113 0.000 0.850 317 Q CB -0.317 28.497 28.738 0.128 0.000 0.901 317 Q HN 0.621 nan 8.270 nan 0.000 0.429 318 A N 0.263 123.122 122.820 0.065 0.000 1.898 318 A HA -0.201 4.119 4.320 0.001 0.000 0.216 318 A C 1.760 179.364 177.584 0.034 0.000 1.181 318 A CA 1.408 53.469 52.037 0.040 0.000 0.620 318 A CB -0.912 18.114 19.000 0.043 0.000 0.819 318 A HN 0.525 nan 8.150 nan 0.000 0.442 319 H N -0.555 118.475 119.070 -0.066 0.000 2.352 319 H HA -0.148 4.408 4.556 0.000 0.000 0.299 319 H C 2.323 177.573 175.328 -0.130 0.000 1.097 319 H CA 1.807 57.812 56.048 -0.072 0.000 1.311 319 H CB -0.006 29.751 29.762 -0.010 0.000 1.377 319 H HN 0.654 nan 8.280 nan 0.000 0.504 320 Q N 0.363 120.105 119.800 -0.097 0.000 2.061 320 Q HA -0.144 4.197 4.340 0.001 0.000 0.204 320 Q C 2.537 178.498 176.000 -0.065 0.000 0.984 320 Q CA 1.313 57.041 55.803 -0.124 0.000 0.846 320 Q CB -0.016 28.628 28.738 -0.157 0.000 0.902 320 Q HN 0.484 nan 8.270 nan 0.000 0.421 321 I N 0.475 121.014 120.570 -0.052 0.000 2.163 321 I HA -0.292 3.879 4.170 0.001 0.000 0.243 321 I C 2.172 178.250 176.117 -0.065 0.000 1.085 321 I CA 0.856 62.125 61.300 -0.051 0.000 1.347 321 I CB -0.260 37.713 38.000 -0.045 0.000 1.044 321 I HN 0.258 nan 8.210 nan 0.000 0.408 322 L N 0.469 121.647 121.223 -0.075 0.000 2.046 322 L HA -0.189 4.151 4.340 0.001 0.000 0.208 322 L C 2.468 179.301 176.870 -0.062 0.000 1.077 322 L CA 1.890 56.679 54.840 -0.084 0.000 0.747 322 L CB -1.177 40.809 42.059 -0.121 0.000 0.896 322 L HN 0.380 nan 8.230 nan 0.000 0.432 323 E N -0.357 119.813 120.200 -0.050 0.000 2.268 323 E HA -0.158 4.193 4.350 0.001 0.000 0.195 323 E C 2.085 178.679 176.600 -0.009 0.000 0.995 323 E CA 1.250 57.639 56.400 -0.019 0.000 0.836 323 E CB 0.058 29.746 29.700 -0.020 0.000 0.763 323 E HN 0.514 nan 8.360 nan 0.000 0.491 324 S N 0.525 116.206 115.700 -0.032 0.000 2.515 324 S HA -0.128 4.342 4.470 0.001 0.000 0.231 324 S C 0.579 175.142 174.600 -0.061 0.000 0.987 324 S CA 0.687 58.868 58.200 -0.033 0.000 0.936 324 S CB -0.432 62.744 63.200 -0.040 0.000 0.766 324 S HN 0.323 nan 8.310 nan 0.000 0.528 325 N N 0.741 119.385 118.700 -0.094 0.000 2.708 325 N HA -0.166 4.575 4.740 0.001 0.000 0.249 325 N C 0.459 175.836 175.510 -0.221 0.000 1.097 325 N CA 1.035 53.961 53.050 -0.208 0.000 0.710 325 N CB -2.002 36.278 38.487 -0.345 0.000 1.032 325 N HN 0.787 nan 8.380 nan 0.000 0.551 326 T N -4.461 110.003 114.554 -0.149 0.000 3.054 326 T HA 0.240 4.590 4.350 0.001 0.000 0.255 326 T C 0.708 175.319 174.700 -0.147 0.000 1.035 326 T CA -0.379 61.640 62.100 -0.134 0.000 0.941 326 T CB 0.360 69.174 68.868 -0.091 0.000 1.026 326 T HN 0.043 nan 8.240 nan 0.000 0.533 327 M N 2.265 121.771 119.600 -0.157 0.000 2.238 327 M HA 0.340 4.820 4.480 0.001 0.000 0.350 327 M C -0.117 176.044 176.300 -0.231 0.000 1.321 327 M CA -0.326 54.867 55.300 -0.177 0.000 1.097 327 M CB 0.017 32.526 32.600 -0.151 0.000 1.713 327 M HN 0.266 nan 8.290 nan 0.000 0.455 328 I N 2.723 123.099 120.570 -0.323 0.000 2.336 328 I HA 0.445 4.615 4.170 0.001 0.000 0.292 328 I C 1.066 176.757 176.117 -0.710 0.000 0.991 328 I CA -0.142 60.840 61.300 -0.530 0.000 1.227 328 I CB 1.026 38.664 38.000 -0.605 0.000 1.366 328 I HN 0.923 nan 8.210 nan 0.000 0.466 329 G N 6.876 115.324 108.800 -0.587 0.000 2.550 329 G HA2 -0.202 3.759 3.960 0.001 0.000 0.277 329 G HA3 -0.202 3.759 3.960 0.001 0.000 0.277 329 G C -0.310 174.498 174.900 -0.153 0.000 1.190 329 G CA -0.283 44.643 45.100 -0.290 0.000 0.971 329 G HN 0.516 nan 8.290 nan 0.000 0.559 330 K N -0.297 120.041 120.400 -0.103 0.000 2.371 330 K HA 0.703 5.024 4.320 0.001 0.000 0.251 330 K C -0.885 175.678 176.600 -0.062 0.000 0.934 330 K CA -0.948 55.307 56.287 -0.052 0.000 0.798 330 K CB 2.046 34.550 32.500 0.006 0.000 1.204 330 K HN 0.673 nan 8.250 nan 0.000 0.427 331 L N 2.506 123.697 121.223 -0.054 0.000 2.295 331 L HA 0.492 4.832 4.340 0.001 0.000 0.285 331 L C -1.012 175.841 176.870 -0.029 0.000 1.035 331 L CA -0.567 54.245 54.840 -0.047 0.000 0.806 331 L CB 1.547 43.574 42.059 -0.053 0.000 1.214 331 L HN 0.324 nan 8.230 nan 0.000 0.426 332 V N 6.173 126.074 119.914 -0.022 0.000 2.769 332 V HA 0.544 4.664 4.120 0.001 0.000 0.312 332 V C -0.251 175.832 176.094 -0.017 0.000 1.061 332 V CA -0.568 61.722 62.300 -0.016 0.000 0.931 332 V CB 2.164 33.984 31.823 -0.005 0.000 1.010 332 V HN 0.633 nan 8.190 nan 0.000 0.433 333 I N 3.399 123.957 120.570 -0.020 0.000 2.436 333 I HA 0.428 4.599 4.170 0.001 0.000 0.289 333 I C -0.530 175.574 176.117 -0.022 0.000 1.010 333 I CA -0.591 60.697 61.300 -0.020 0.000 1.098 333 I CB 1.893 39.879 38.000 -0.024 0.000 1.266 333 I HN 0.527 nan 8.210 nan 0.000 0.434 334 N N 5.964 124.654 118.700 -0.017 0.000 2.455 334 N HA 0.397 5.137 4.740 0.001 0.000 0.280 334 N C -0.292 175.204 175.510 -0.022 0.000 1.055 334 N CA -0.491 52.548 53.050 -0.019 0.000 0.961 334 N CB 1.503 39.983 38.487 -0.013 0.000 1.121 334 N HN 0.311 nan 8.380 nan 0.000 0.476 335 L N 0.000 121.205 121.223 -0.030 0.000 2.949 335 L HA 0.000 4.340 4.340 0.001 0.000 0.249 335 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 335 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502